Crystal Lattice Structures: Prototype Index

• This is an index of the various crystal structures by prototype compound. Note that these are in the logical alphabetical order. Thus what is usually called Cu₃Au is listed as AuCu₃, and rock salt as ClNa.
• Hypothetical compounds such as BCT5 are listed with their proposed constituents (here, Si). If an element or compound is associated with more than one prototype the most common prototype is listed first.
• The column labeled Wyckoff Positions shows those positions which the structure occupies in its space group. A superscript, e.g. ae³, indicates that multiple groups of atoms occupy the indicated Wyckoff position, with, of course, different values for the parameters. In principle, structures with the same space group and occupied Wyckoff positions could transform into one another by a continuous transformation, i.e., without a phase transformation. However, in some cases this may be prohibited by geometric or physical considerations.

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Prototype	Pearson's Symbol	Strukturbericht Designation	Space Group		Wyckoff Positions	Notes
AgAsMg	cF12	C1b	F43m	#216	abc	half-Heusler
AgAuTe4	mP12	E1b	P2/c	#13	aeg2
AgC2KN2	hP36	F510	P31c	#163	bfhi2	Usually written KAg(CN)2
Ag2O	cP6	C3	Pn3m	#224	ab	Cuprite
Ag2Se	oP12		P212121	#19	a3	Naumannite
AgZn (η)	hP9	Bb	P3	#147	adg
AlB2	hP3	C32	P6/mmm	#191	ad	hexagonal omega
AlB4Mg	hP6		P6/mmm	#191	abh	doubled omega
Al4Ba	tI10	D13	I4/mmm	#139	ade
AlCCr2	hP8		P63/mmc	#194	adf	some MAX phase
Al5C3N	hP18	E94	P63mc	#186	a4b5
Al2CdS4	tI14	E3	I4	#82	abcg
AlCl3	mC16	D015	C2/m	#12	gij
Al2Cu	tI12	C16	I4/mcm	#140	ah
AlCu2Mn	cF16	L21	Fm3m	#225	abc	Heusler
AlF3	hR8	D014	R32	#155	cde
AlFe3	cF16	D03	Fm3m	#225	abc
Al2MgO4	cF56	H11	Fd3m	#227	ade	Spinel
(Al,Zn)49Mg32	cI162		Im3	#204	ae2fg3h	Bergman
AlN3Ti4	hP16		P63/mmc	#194	acef2	MAX phase
Al3Ni2	hP5	D519	P3m1	#164	ad2
Al2O3 (α)	hR10	D51	R3c	#167	ce	Corundum
AlPS4	oP12		P222	#16	acdfu2
AlPd	hR26		R3	#148	abf4
AlSb	cP16		Pa3	#205	c2	SC16
Al3Ti	tI8	D022	I4/mmm	#139	abd
Al12W	cI26		Im3	#204	ag
Al3Zr	tI16	D023	I4/mmm	#139	cde2
As (α)	hR2	A7	R3m	#166	c
AsCo	oP8		Pna21	#33	a2	Modderite
As3Co	cI32	D02	Im3	#204	cg	Skutterudite
AsCu3S4	oP16	H25	P2m1	#31	a4b2	Enargite
AsCu3S4	cP8		P43m	#215	ace	Lazarevicite
AsCuSiZr	tP8		P4/nmm	#129	abc2
AsGa	oI4		Imm2	#44	ab	> 24 GPa
AsK3S4	oP32		Pna21	#33	a8
AsKSe2	aP16		P1	#1	a16
AsNa3	hP8	D018	P63/mmc	#194	bcf
AsNi	hP4	B81	P63/mmc	#194	ac
AsTi	hP8	Bi	P63/mmc	#194	adf
AuCd	oP4	B19	Pmma	#51	ef
AuCu	tP2	L10	P4/mmm	#123	ad
AuCu3	cP4	L12	Pm3m	#221	ac
Au5Mn2	mC14		C2/m	#12	ai2
AuTe2	mC6	C34	C2/m	#12	ai	Calaverite
AuTe2	oP24	C46	Pma2	#28	ac3d4	Krennerite
Au2V	oC12		Amm2	#38	abde
B (α)	hR12		R3m	#166	h2
B (β)	hR105		R3m	#166	bch9i4
B	tP50	Ag	P42/nnm	#134	bm2n2
BCLi	hP6		P63/mmc	#194	ac2
B2C2Mg	oC80		Cmca	#64	de2f3g2
B6Ca	cP7	D21	Pm3m	#221	af
BCr	oC8	B33	Cmcm	#63	c2
BFe	oP8	B27	Pnma	#62	c2
B4Mg	oP20		Pnma	#62	c3d
BMo	tI16	Bg	I41/amd	#141	e2
B5Mo2	hR7	D8i	R3m	#166	bc3
BN	hP4	Bk	P63/mmc	#194	cd
BN	hP4	B12	P63mc	#186	ab
BO4P	tI12	H07	I4	#82	acg
B2Pd5	mC28		B2/b	#15	ef3
B12U	cF52	D2f	Fm3m	#225	ai
B5W2	hP14	D8h	P63/mmc	#194	abdf2
Ba2Cu3O7-xY	oP14		Pmmm	#47	abehq2rst
BaHg11	c36	D2e	Pm3m	#221	bdgij
(Ba,La)2CuO4	tI14		I4/mmm	#139	ace2
BaPtSb	hP3		P6m2	#187	adf
BaS3	tP8	D017	P421m	#113	ace
BaS3	oP16		P21212	#18	abc3
BeO (β)	tP8		P42/mnm	#136	fg
BiI3	hR8	D05	R3	#148	cf
Bi2Te3	hR5	C33	R3m	#166	ac2
C	cF8	A4	Fd3m	#227	a	Diamond
C	hP4	A9	P63/mmc	#194	bc	Graphite
C	hP4		P63mc	#186	ab	Buckled Graphite
C	hR2		R3m	#166	c	Rhombohedral Graphite
C	hP4		P63/mmc	#194	f	Lonsdaleite
C (3-ring)	hP6		P63/mmc	#194	h	3-member ring
C (4-ring)	tI8		I4/mmm	#139	h	4-member ring
C6Ca	hR7		R3m	#166	ag
CCaO3	hR10		R3c	#167	abe	Calcite
C2CeNi	oC8		Amm2	#38	abe
CClN	oP6		Pmmn	#59	a3	Cyanogen Chloride
C3Cr7	oP40	D101	Pnma	#62	c4d3
C6Cr23	cF116	D84	Fm3m	#225	acefh
CFe2	oP6		Pnnm	#58	ag
CFe3	oP16	D011	Pnma	#62	c2d	Cementite
CFe3	hP8		P6322	#182	dg	Bainite
CFe4	cP5		P43m	#215	ae
CFe3W3	cF112	E93	Fd3m	#227	cdef
C8H8	hR16		R3	#148	c2f2	Solid Cubane
CKNS	oP16	F59	Pbcm	#57	cd3
CMo	hP12		P63/mmc	#194	abf2	some MAX phase
CO	cP8	B21	P213	#198	a2
C3Pu2	cI40	D5c	I43d	#220	cd
CSi	hP12		P63mc	#186	a2b4	Moissanite-6H
CSi	hP8		P63mc	#186	a2b2	Moissanite-4H
CSi	hR18		R3m	#160	a6	Moissanite-9R
CW	hP2	Bh	P6m2	#187	af
CaCl2	oP6	C35	Pnnm	#58	ag
CaCu5	hP6	D2d	P6/mmm	#191	acg
CaCuO2	tP4		P4/mmm	#123	adf	Prototype for high-Tc cuprates
CaF2	cF12	C1	Fm3m	#225	ac	Fluorite
CaFeO6Si2	mC40		C2/c	#15	ef4	Esseneite
Ca7Ge	cF32		Fm3m	#225	abd
Ca33Ge	cF48		Fd3m	#227	ce	also CTi2
CaIn2	hP6		P63/mmc	#194	bf
CaO3Ti	cP5	E21	Pm3m	#221	abc	Cubic Perovskite
CaO3Ti	oP20		Pnma	#62	ac2d	Perovskite
CdPt3	oC8	“L13”	Cmmm	#65	abf	Predicted Structure
CdSb	oP16	Be	Pbca	#61	c2
CdTe	oP2		Pmm2	#25	ab
Cf	aP4		P1	#2	aci
ClCs	cP2	B2	Pm3m	#221	ab
ClFPb	tP6		P4/nmm	#129	ac2	Matlockite
ClNa	cF8	B1	Fm3m	#225	ab	Rock Salt
Co2Si	oP12	C37	Pnma	#62	c3
CoGa5Ho	tP7		P4/mmm	#123	abci
CoSn	hP6	B35	P6/mmm	#191	adf
CoU	cI16	Ba	I213	#199	a2
CrCl3	hP24	D04	P3112	#151	a2c3
CrFe (σ)	tP30	D8b	P42/mnm	#136	afi3
CrFe4Ni3	cI16		Im3m	#229	abc	Hypothetical Ferrite Structure
CrFe8MoNi6	cP16		Pm3m	#221	abcdg	Hypothetical Ferrite Structure
CrFe12Ni3	cI32		Im3m	#229	abh	Hypothetical Austenite Structure
CrFe18Ni8	cF108		Fm3m	#225	aefh	Hypothetical Austenite Structure
CrFe20Ni6	cI54		Im3m	#229	aefh	Hypothetical Ferrite Structure
CrFe25Ni6	cP32		Pm3m	#221	abd2ij	Hypothetical Austenite Structure
Cr9Fe16Ni7	cF128		Fm3m	#225	abcdef2	Hypothetical Ferrite Structure
CrNaS2	hR4	F51	R3m	#166	abc	Caswellsilverite
Cr3Si	cP8	A15	Pm3n	#223	ac
CrSi2	hP9	C40	P6222	#180	dj
CrTi	hP3	C6	P3m1	#164	ad	omega phase
Cu	cF4	A1	Fm3m	#225	a	fcc
CuFeS2	tI16	E11	I42d	#122	abd	Chalcopyrite
Cu2FeS4Sn	tI16	H26	I42m	#121	abdi	Stannite
Cu2Mg	cF24	C15	Fd3m	#227	ad	Cubic Laves
Cu4MgSn	cF24	C15b	F43m	#216	ace
CuO	mC8	B26	C2/c	#15	ce	Tenorite
CuO2Sr	oC16		Cmcm	#63	c4
CuPt	hR32	L11	R3m	#166	ab
CuS	hP12	B18	P63/mmc	#194	c2d2e
Cu3S4V	cP8	H24	P43m	#215	ade	Sulvanite
Cu2Sb	tP6	C38	I4/nmm	#129	ac2
CuSbS2	oP16	F56	Pnma	#62	c4
CuTe	oP4		Pmmn	#59	ab
Cu2Te	hP6	Ch	P6/mmm	#191	ch
CuTi (γ)	tP4	B11	P4/nmm	#129	c2
CuTi3	tP4	L60	P4/mmm	#123	ace
Cu3Ti (β)	oP8	D0a	Pmmn	#59	abf
Cu5Zn8	cI52		I43m	#217	ceg	γBrass
F4Si	cI10		I43m	#217	ac
FTl	oF8	B24	Fmmm	#69	ab
FeO3Ti	hR10		R3	#148	c2f	Ilmenite
Fe2P	hP9	C22	P321	#150	bdef	Original Structure
Fe2P	hP9	C22	P62m	#189	bcfg	Revised Structure
FeS2	cP12	C2	Pa3	#205	ac	Pyrite
FeS2	oP6	C18	Pnnm	#58	ag	Marcasite
FeS2	aP12		P1	#1	a12
FeSi	cP8	B20	P213	#198	a2
Fe7W6	hR13	D85	R3m	#166	ac3h
Ga (α)	oC8	A11	Cmca	#64	f
Ga2Hf	tI24		I41/amd	#141	e3
Ga4Ni	cI40		I23	#197	c2de
Ga4Ni3	cI112		Ia3d	#230	afg
Ga3Pt5	oC16		Cmmm	#65	abehj
GeS	oP8	B16	Pnma	#62	c2
GeS2	oF72	C44	Fdd2	#43	ab4
H3Ho	hP24		P3c1	#165	adfg
H3N	cP16	D1	P213	#198	ab	Ammonia
H2Th	tI6	L'2	I4/mmm	#139	ad
Hg (α)	hR1	A10	R3m	#166	a	Rhombohedral
HgBr2	oC12	C24	Cmc21	#36	b3
HgCl2	oP12	C25	Pnma	#62	c3
HgS	hP6	B9	P3221	#154	ab	Cinnabar
HgSn6-10 (γ)	hP1	Af	P6/mmm	#191	a	Simple Hexagonal
I2	oC8	A14	Cmca	#64	f
I2P4	aP6		P1	#2	i3
In	tI2	A6	I4/mmm	#139	a	fct
InNi2	hP6	B82	P63/mmc	#194	acd
In2S3 (β)	tI80		I41/amd	#141	ceh4	Ordered Defect Spinel
Ir3Si	tI16	D0'c	I4/mcm	#140	abh
IrV (α)	oC8		Cmmm	#65	gj
KClO3	mP10	G06	P21/m	#11	e3f
La (α)	hP4	A3'	P63/mmc	#194	ac
La2O3	cI5		Im3m	#229	ab
Li	cI16		I43d	#220	c	High-Pressure cI16 phase
Li3N	hP4		P6/mmm	#191	abc
LiNbO3	hR10		R3c	#161	a2b	Ferroelectric phase
LiNbO3	hR10		R3c	#167	abe	Paraelectric phase
Mg	hP2	A3	P63/mmc	#194	c	hcp
MgNi2	hP24	C36	P63/mmc	#194	ef2gh	Hexagonal Laves
Mg2Ni	hP18	Ca	P6222	#180	bcfi
MgZn2	hP12	C14	P63/mmc	#194	afh	Hexagonal Laves
Mn (α)	cI58	A12	I43m	#217	acg2
Mn (β)	cP20	A13	P4132	#213	cd
Mn2O3	cI80	D53	Ia3	#206	ade	Bixbyite
Mn3O4	tI28		I41/amd	#141	adh
MnP	oP8	B31	Pnma	#62	c2
Mn12Th	tI26	D2b	I4/mmm	#139	afij
MoNi4	tI10	D1a	I4/m	#87	ah
MoPt2	oI6		Immm	#71	ag
MoS2	hP6	C7	P63/mmc	#194	cf
MoSi2	tI6	C11b	I4/mmm	#139	ae
N (α)	cP8		Pa3	#205	c	αN2
N (γ)	tP4		P42/mnm	#136	f	γN2
NV2 (β)	hP9		P31m	#162	adk
NaTl	cF16	B32	Fd3m	#227	ab
NbO	cP6		Pm3m	#221	cd
NbNi8	tI18		I4/mmm	#139	ahi
NbP	tI8		I41/amd	#141	ab	40
NiS	hR6	B13	R3m	#160	b2
NiSSb	cP12	F01	P213	#198	a3	Ullmanite
Ni3S2	hR5	D5e	R32	#155	ce
Ni3Sn	hP8	D019	P63/mmc	#194	ch
NiTi	mP4		P21/m	#11	e2
NiTi2	cF96		Fd3m	#227	def
Np (α)	oP8	Ac	Pnma	#62	c2
Np (β)	tP4	Ad	P4/nmm	#129	ac
O2 (α)	mC4		C2/m	#12	i
O2 (β)	hR2		R3m	#166	c
OPb	tP4	B10	P4/nmm	#129	ac
O3PbTi1-xZrx	tP5		P4mm	#99	abc	Tetragonal PZT (x < 0.52
O3PbTi0.48Zr0.52	mC10		Cm	#8	a3b	Monoclinic PZT
O4Pt3	cI14		Im3m	#229	bc
O3Re (α)	cP4	D09	Pm3m	#221	ad
O3Sb2	oP20	D511	Pccn	#56	ce2
O2Si (β)	hP9	C8	P6222	#180	cj	high Quartz
O2Si (α)	hP9		P3221	#154	ac	low Quartz
O2Si	hP12	C10	P63/mmc	#194	cfg	β Tridymite
O2Si	oC24		C2221	#20	abc2	Orthorhombic Tridymite
O2Si	mC144		Cc	#9	a36	Monoclinic Low Tridymite
O2Si	cF24	C9	Fd3m	#227	ac	Ideal β-Cristobalite
O2Si	tP12		P41212	#92	ab	α Cristobalite
O2Si	mC48		C2/c	#15	aef5	Coesite
O2Si	tP36		P43212	#96	ab4	Keatite
O2Si	mP12		P2	#3	bce5	Found in atomistic simulations
O4SiZr	tI24		I41/amd	#141	abh	Zircon
O2Ti	tP6	C4	P42/mnm	#136	af	Rutile
O2Ti	tI12	C5	I41/amd	#141	ae	Anatase
O2Ti	oP24	C21	Pbca	#61	c3	Brookite
O2Zr	mP12	C43	P21/c	#14	e3	Baddeleyite
P	oC8	A17	Cmca	#64	f	black Phosphorus
P	mP84		P2/c	#13	g	monoclinic Phosphorus
PPrS4	tI96		I41/acd	#142	abeg
Pa (α)	tI2	Aa	I4/mmm	#139	a	bct
PbCl2	oP12	C23	Pnma	#62	c3
PdS	tP16	B34	P42/m	#84	cejk
PdSn2	oC24	Ce	Aba2	#41	ab
Po (α)	cP1	Ah	Pm3m	#221	a	Simple Cubic
Po (β)	hR1	Ai	R3m	#166	a
PtS	tP4	B17	P42/mmc	#131	ce
PtSn4	oC20	D1c	Aba2	#41	ab	PdSn4
Pu (α)	mP16		P21/m	#11	e8
Pu (β)	mC34		B2/m	#12	ahi3j2	Alternate Orientation
Pu (γ)	oF8		Fddd	#70	a
ReSi2	oI6		Immm	#71	ai
S (α)	oF128	A16	Fddd	#70	h4
S3Sb2	oP20	D58	Pnma	#62	c5
S2Si	oI12	C42	Ibam	#72	aj
SSn	oP8	B29	Pnma	#62	c2
SZn	cF8	B3	F43m	#216	ac	Zincblende
SZn	hP4	B4	P63mc	#186	b2	Wurtzite
Sb2Tl7	cI54	L22	Im3m	#229	aefh	See CrFe20Ni6
Se (α)	mP64	Ak	P21/c	#14	e16
Se (β)	mP32	Al	P21/c	#14	e8
Se (γ)	hP3	A8	P3121	#152	a
SeTl	tI16	B37	I4/mcm	#140	abh	AlKTe2
Si	cI16		Ia3	#206	c	BC8
Si	tP12		P43212	#96	ab	ST12
Si34	cF136		Fd3m	#227	aeg	Clathrate
Si46	cP46		Pm3n	#223	dik	Clathrate
Si	tI4		I4/mmm	#139	e	BCT5
Si2Ti	oF24	C54	Fddd	#70	ae
SiU3	tI16	D0c	I4/mcm	#140	abh
Si2U3	tP10	D5a	P4/mbm	#127	agh
Si2Zr	oC12	C49	Cmcm	#63	c3
Sm (α)	hR3	C19	R3m	#166	ac
Sn	tI4	A5	I41/amd	#141	a	White (β) Tin
Te	mP4		P21	#4	a2	high-pressure Te
Te4Ti5	tI18		I4/m	#87	ah2
U (α)	oC4	A20	Cmcm	#63	c
U (β)	tP30	Ab	P42/mnm	#136	bfi2j
V4Zn5	tI18		I4/mmm	#139	ahi
W	cI2	A2	Im3m	#229	a	bcc

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Go back to Crystal Lattice Structure page.

Structures indexed by: Space Group Strukturbericht Designation Pearson Symbol

This is a mirror of an old page created at the Naval Research Laboratory Center for Computational Materials Science The maintained successor is hosted at http://www.aflowlib.org/CrystalDatabase/ and published as M. Mehl et al., Comput. Mater. Sci. 136 (Supp.), S1-S828 (2017).