Crystals: list
A list of every crystal structure available as of v.0.1.4:
Note that you can add the prefix "sup_" to any of the structures below. In that case, its supercell will be used instead. Such supercells are treated as independent structures (i.e. VOLUME_sup_fcc is independent of VOLUME_fcc).
- SUPERCELL_FACTOR_$structure sets the supercell factor (positive integer). Only works on structures with the "sup_" prefix!
The suffix "_c" on the other hand denotes that the conventional (higher symmetry) cell should be used instead of the primitive (smallest possible) cell. Such cells are also treated as independent structures (i.e. VOLUME_fcc_c is independent of VOLUME_fcc).
Elements (A-compounds):
Name |
Struktur- bericht designation |
Pearson symbol |
Prototypes |
Atoms per cell |
---|---|---|---|---|
sc | A_h | cP1 | alpha-Po | 1 |
fcc | A1 | cF4 | Cu | 1 |
bcc | A2 | cI2 | W | 1 |
hcp | A3 | hP2 | Mg | 2 |
dhcp | A3' | hP4 | alpha-La | 4 |
diamond | A4 | cF8 | C | 2 |
betatin | A5 | tI4 | beta-Sn | 2 |
bct | A6 | tI2 | In | 1 |
graphite | A9 | hP4 | C | 4 |
fcc_c | A1 | cF4 | Cu | 4 |
bcc_c | A2 | cI2 | W | 2 |
diamond_c | A4 | cF8 | C | 8 |
AB-compounds:
Name |
Struktur- bericht designation |
Pearson symbol |
Prototypes |
Atoms per cell |
---|---|---|---|---|
nacl | B1 | cF8 | NaCl | 1 + 1 |
cscl | B2 | cP2 | CsCl | 1 + 1 |
zincblende | B3 | cF8 | ZnS | 1 + 1 |
wurtzite | B4 | hP4 | ZnS | 2 + 2 |
nickeline | B8 | hP4 | NiAs | 2 + 2 |
aucu | L1_1 | tP2 | AuCu | 1 + 1 |
AB2-compounds:
Name |
Struktur- bericht designation |
Pearson symbol |
Prototypes |
Atoms per cell |
---|---|---|---|---|
fluorite | C1 | cF12 | CaF2 | 1 + 2 |
pyrite | C2 | cP12 | FeS2 | 4 + 8 |
cuprite | C3 | cP6 | Cu2O | 4 + 2 |
rutile | C4 | tP6 | TiO2 | 2 + 4 |
anatase | C5 | tI12 | TiO2 | 2 + 4 |
cdi2 | C6 | hP3 | CdI1 | 1 + 2 |
molybdenite | C7 | hP6 | MoS2 | 2 + 4 |
betaquartz | C8 | hP9 | SiO2 | 3 + 6 |
alphaquartz | C8a | hP9 | SiO2 | 3 + 6 |
cristobalite | C9 | cF24 | SiO2 | 2 + 4 |
tridymite | C10 | hP12 | SiO2 | 4 + 8 |
hexagonallaves | C14 | hP12 | MgZn2 | 8 + 4 |
cubiclaves | C15 | cF24 | Cu2Mg | 2 + 4 |
marcasite | C18 | oP6 | FeS2 | |
brookite | C21 | oP24 | TiO2 |
...