vibe-sketcher/Documentation

Crystal templates

Each template is a space group, a conventional cell in angstrom and an asymmetric unit. vibe-sketcher solid crystal --template NAME expands it (see Crystal templates). The lattice constants are representative room-temperature experimental values. Check the values your study depends on against the primary literature.

Elements

Name	Crystal	Space group	Cell (Å, °)	Z	Surfaces	Ref.
cu	Cu (fcc)	Fm-3m	a = 3.615	4	(111), (100), (110)	[1]
ag	Ag (fcc)	Fm-3m	a = 4.086	4	(111), (100), (110)	[1]
au	Au (fcc)	Fm-3m	a = 4.078	4	(111), (100), (110)	[1]
al	Al (fcc)	Fm-3m	a = 4.05	4	(111), (100), (110)	[1]
ni	Ni (fcc)	Fm-3m	a = 3.524	4	(111), (100), (110)	[1]
pd	Pd (fcc)	Fm-3m	a = 3.891	4	(111), (100), (110)	[1]
pt	Pt (fcc)	Fm-3m	a = 3.924	4	(111), (100), (110)	[1]
pb	Pb (fcc)	Fm-3m	a = 4.95	4	(111), (100), (110)	[1]
rh	Rh (fcc)	Fm-3m	a = 3.803	4	(111), (100), (110)	[1]
ir	Ir (fcc)	Fm-3m	a = 3.839	4	(111), (100), (110)	[1]
ca	Ca (fcc)	Fm-3m	a = 5.588	4	(111), (100), (110)	[1]
fe	Fe (bcc)	Im-3m	a = 2.866	2	(110), (100)	[1]
cr	Cr (bcc)	Im-3m	a = 2.885	2	(110), (100)	[1]
mo	Mo (bcc)	Im-3m	a = 3.147	2	(110), (100)	[1]
w	W (bcc)	Im-3m	a = 3.165	2	(110), (100)	[1]
v	V (bcc)	Im-3m	a = 3.03	2	(110), (100)	[1]
nb	Nb (bcc)	Im-3m	a = 3.3	2	(110), (100)	[1]
ta	Ta (bcc)	Im-3m	a = 3.303	2	(110), (100)	[1]
li	Li (bcc)	Im-3m	a = 3.509	2	(110), (100)	[1]
na	Na (bcc)	Im-3m	a = 4.291	2	(110), (100)	[1]
k	K (bcc)	Im-3m	a = 5.328	2	(110), (100)	[1]
ba	Ba (bcc)	Im-3m	a = 5.025	2	(110), (100)	[1]
mg	Mg (hcp)	P6_3/mmc	a = 3.209, c = 5.211	2	(001)	[1]
ti	Ti (hcp)	P6_3/mmc	a = 2.951, c = 4.686	2	(001)	[1]
zn	Zn (hcp)	P6_3/mmc	a = 2.665, c = 4.947	2	(001)	[1]
co	Co (hcp)	P6_3/mmc	a = 2.507, c = 4.069	2	(001)	[1]
zr	Zr (hcp)	P6_3/mmc	a = 3.232, c = 5.147	2	(001)	[1]
be	Be (hcp)	P6_3/mmc	a = 2.286, c = 3.584	2	(001)	[1]
cd	Cd (hcp)	P6_3/mmc	a = 2.979, c = 5.619	2	(001)	[1]
ru	Ru (hcp)	P6_3/mmc	a = 2.706, c = 4.282	2	(001)	[1]
hf	Hf (hcp)	P6_3/mmc	a = 3.195, c = 5.051	2	(001)	[1]
re	Re (hcp)	P6_3/mmc	a = 2.761, c = 4.456	2	(001)	[1]
os	Os (hcp)	P6_3/mmc	a = 2.734, c = 4.317	2	(001)	[1]
sc	Sc (hcp)	P6_3/mmc	a = 3.309, c = 5.273	2	(001)	[1]
y	Y (hcp)	P6_3/mmc	a = 3.647, c = 5.731	2	(001)	[1]
diamond	C (diamond structure)	Fd-3m	a = 3.567	8	(111), (100), (110)	[1]
si	Si (diamond structure)	Fd-3m	a = 5.431	8	(111), (100), (110)	[1]
ge	Ge (diamond structure)	Fd-3m	a = 5.658	8	(111), (100), (110)	[1]
alpha-sn	Sn (diamond structure)	Fd-3m	a = 6.489	8	(111), (100), (110)	[1]
nial	NiAl (CsCl structure)	Pm-3m	a = 2.887	1	(110), (100)	[1]

Oxides

Name	Crystal	Space group	Cell (Å, °)	Z	Surfaces	Ref.
mgo	MgO (periclase)	Fm-3m	a = 4.212	4	(100)	[1]
cao	CaO (lime)	Fm-3m	a = 4.811	4	(100)	[1]
sro	SrO (rocksalt)	Fm-3m	a = 5.16	4	(100)	[1]
bao	BaO (rocksalt)	Fm-3m	a = 5.523	4	(100)	[1]
nio	NiO (bunsenite)	Fm-3m	a = 4.177	4	(100)	[1]
mno	MnO (rocksalt)	Fm-3m	a = 4.445	4	(100)	[1]
coo	CoO (rocksalt)	Fm-3m	a = 4.26	4	(100)	[1]
ceo2	CeO2 (fluorite)	Fm-3m	a = 5.411	4	(111), (110)	[1]
tho2	ThO2 (fluorite)	Fm-3m	a = 5.597	4	(111), (110)	[1]
uo2	UO2 (fluorite)	Fm-3m	a = 5.47	4	(111), (110)	[1]
li2o	Li2O (antifluorite)	Fm-3m	a = 4.611	4	(111), (110)	[1]
zno	ZnO (wurtzite)	P6_3mc	a = 3.25, c = 5.207	2	(100), (001)	[1]
rutile	TiO2 (rutile)	P4_2/mnm	a = 4.594, c = 2.959	2	(110), (100), (101)	[1]
sno2	SnO2 (rutile)	P4_2/mnm	a = 4.737, c = 3.186	2	(110), (100), (101)	[1]
stishovite	SiO2 (rutile)	P4_2/mnm	a = 4.18, c = 2.666	2	(110), (100), (101)	[1]
ruo2	RuO2 (rutile)	P4_2/mnm	a = 4.492, c = 3.107	2	(110), (100), (101)	[1]
anatase	TiO2 (anatase)	I4_1/amd:1	a = 3.785, c = 9.514	4	(101), (001)	[2]
zro2-monoclinic	ZrO2 (baddeleyite)	P2_1/c	a = 5.1507, b = 5.2028, c = 5.3156, β = 99.194	4	(111), (-111)	[3]
cu2o	Cu2O (cuprite)	Pn-3m:1	a = 4.269	2	(111), (100)	[1]
al2o3	Al2O3 (corundum)	R-3c	a = 4.7602, c = 12.9933	6	(001), (102)	[4]
cr2o3	Cr2O3 (eskolaite)	R-3c	a = 4.959, c = 13.594	6	(001)	[5]
fe2o3	Fe2O3 (hematite)	R-3c	a = 5.035, c = 13.747	6	(001)	[5]

Halides

Name	Crystal	Space group	Cell (Å, °)	Z	Surfaces	Ref.
nacl	NaCl (halite)	Fm-3m	a = 5.64	4	(100)	[1]
lif	LiF (rocksalt)	Fm-3m	a = 4.027	4	(100)	[1]
licl	LiCl (rocksalt)	Fm-3m	a = 5.13	4	(100)	[1]
naf	NaF (rocksalt)	Fm-3m	a = 4.634	4	(100)	[1]
nabr	NaBr (rocksalt)	Fm-3m	a = 5.977	4	(100)	[1]
kcl	KCl (sylvite)	Fm-3m	a = 6.293	4	(100)	[1]
kbr	KBr (rocksalt)	Fm-3m	a = 6.6	4	(100)	[1]
agcl	AgCl (rocksalt)	Fm-3m	a = 5.549	4	(100)	[1]
cscl	CsCl (CsCl structure)	Pm-3m	a = 4.123	1	(110), (100)	[1]
csbr	CsBr (CsCl structure)	Pm-3m	a = 4.286	1	(110), (100)	[1]
csi	CsI (CsCl structure)	Pm-3m	a = 4.567	1	(110), (100)	[1]
caf2	CaF2 (fluorite)	Fm-3m	a = 5.463	4	(111), (110)	[1]
srf2	SrF2 (fluorite)	Fm-3m	a = 5.8	4	(111), (110)	[1]
baf2	BaF2 (fluorite)	Fm-3m	a = 6.2	4	(111), (110)	[1]
mgf2	MgF2 (rutile)	P4_2/mnm	a = 4.621, c = 3.052	2	(110), (100), (101)	[1]

Semiconductors

Name	Crystal	Space group	Cell (Å, °)	Z	Surfaces	Ref.
pbs	PbS (galena)	Fm-3m	a = 5.936	4	(100)	[1]
gaas	GaAs (zincblende)	F-43m	a = 5.653	4	(110), (100), (111)	[1]
gap	GaP (zincblende)	F-43m	a = 5.451	4	(110), (100), (111)	[1]
inp	InP (zincblende)	F-43m	a = 5.869	4	(110), (100), (111)	[1]
inas	InAs (zincblende)	F-43m	a = 6.058	4	(110), (100), (111)	[1]
alas	AlAs (zincblende)	F-43m	a = 5.661	4	(110), (100), (111)	[1]
alp	AlP (zincblende)	F-43m	a = 5.463	4	(110), (100), (111)	[1]
zns	ZnS (zincblende)	F-43m	a = 5.409	4	(110), (100), (111)	[1]
znse	ZnSe (zincblende)	F-43m	a = 5.668	4	(110), (100), (111)	[1]
cdte	CdTe (zincblende)	F-43m	a = 6.481	4	(110), (100), (111)	[1]
gan	GaN (wurtzite)	P6_3mc	a = 3.189, c = 5.185	2	(100), (001)	[1]
zns-wurtzite	ZnS (wurtzite)	P6_3mc	a = 3.821, c = 6.257	2	(100), (001)	[1]
cds	CdS (wurtzite)	P6_3mc	a = 4.136, c = 6.714	2	(100), (001)	[1]

Carbides and nitrides

Name	Crystal	Space group	Cell (Å, °)	Z	Surfaces	Ref.
tin	TiN (osbornite)	Fm-3m	a = 4.24	4	(100)	[1]
tic	TiC (rocksalt)	Fm-3m	a = 4.328	4	(100)	[1]
sic-3c	SiC (zincblende)	F-43m	a = 4.36	4	(110), (100), (111)	[1]
c-bn	BN (zincblende)	F-43m	a = 3.615	4	(110), (100), (111)	[1]
aln	AlN (wurtzite)	P6_3mc	a = 3.112, c = 4.982	2	(100), (001)	[1]

Minerals

Name	Crystal	Space group	Cell (Å, °)	Z	Surfaces	Ref.
alpha-quartz	SiO2 (alpha-quartz)	P3_221	a = 4.9134, c = 5.4052	3	(001), (101)	[6]
calcite	CaCO3 (calcite)	R-3c	a = 4.99, c = 17.061	6	(104)	[5]

Perovskites

Name	Crystal	Space group	Cell (Å, °)	Z	Surfaces	Ref.
srtio3	SrTiO3 (cubic perovskite)	Pm-3m	a = 3.905	1	(100), (110)	[5]
ktao3	KTaO3 (cubic perovskite)	Pm-3m	a = 3.989	1	(100), (110)	[5]
bazro3	BaZrO3 (cubic perovskite)	Pm-3m	a = 4.193	1	(100), (110)	[5]

Spinels

Name	Crystal	Space group	Cell (Å, °)	Z	Surfaces	Ref.
mgal2o4	MgAl2O4 (spinel)	Fd-3m	a = 8.083	8	(100), (111)	[7]
fe3o4	Fe3O4 (spinel)	Fd-3m	a = 8.396	8	(100), (111)	[7]
znal2o4	ZnAl2O4 (spinel)	Fd-3m	a = 8.086	8	(100), (111)	[7]

Layered

Name	Crystal	Space group	Cell (Å, °)	Z	Surfaces	Ref.
graphite	C (hexagonal graphite)	P6_3/mmc	a = 2.464, c = 6.711	4	(001)	[8]
h-bn	BN (hexagonal)	P6_3/mmc	a = 2.504, c = 6.661	2	(001)	[1]
mos2	MoS2 (2H, molybdenite)	P6_3/mmc	a = 3.16, c = 12.295	2	(001)	[1]
ws2	WS2 (2H, tungstenite)	P6_3/mmc	a = 3.153, c = 12.323	2	(001)	[1]
licoo2	LiCoO2 (layered)	R-3m	a = 2.816, c = 14.05	3	(001), (104)	[5]

References

1. R. W. G. Wyckoff, Crystal Structures, 2nd ed., Vol. 1 (Interscience, New York, 1963)

2. M. Horn, C. F. Schwerdtfeger, E. P. Meagher, Z. Kristallogr. 136, 273 (1972)

3. C. J. Howard, R. J. Hill, B. E. Reichert, Acta Cryst. B44, 116 (1988)

4. J. Lewis, D. Schwarzenbach, H. D. Flack, Acta Cryst. A38, 733 (1982)

5. R. W. G. Wyckoff, Crystal Structures, 2nd ed., Vol. 2 (Interscience, New York, 1964)

6. Y. Le Page, G. Donnay, Acta Cryst. B32, 2456 (1976); origin moved by 2c/3 to the ITA setting of P3_221

7. R. W. G. Wyckoff, Crystal Structures, 2nd ed., Vol. 3 (Interscience, New York, 1965)

8. R. Trucano, R. Chen, Nature 258, 136 (1975)