Crystal system |
cubic |
Space group number |
223 |
Hermann-Mauguin |
Pm-3n |
Hall |
-P 4n 2 3 |
Point group |
m-3m |
Normalized formula |
Cr3Ga |
The number of formula units per unit cell |
2 |
The total number of atoms per unit cell |
8 |
The number of inequivalent sites per unit cell |
2 |
Structure search |
MP |
a (Å) |
4.5972 |
b (Å) |
4.5972 |
c (Å) |
4.5972 |
α (deg.) |
90.000 |
β (deg.) |
90.000 |
γ (deg.) |
90.000 |
Volume (Å3) |
97.161 |
Density (g/cm3) |
7.715 |
DFT calculations (details) | |
---|---|
Formation energy (vs. elemental phases) |
-43.0 meV/atom |
Formation energy above hull |
0 meV, (stable) |
DFT calculations (details) | |
---|---|
Magnetic ordering |
non-magnetic |
Total magnetic moment |
0.00 μB/cell |
Averaged magnetic moment |
0.00 μB/atom |
Magnetic polarization, Js = μ0Ms |
0.00 T (= 0.0 emu/cm3) |
index | species | w | x | y | z | m (μB) | Esoc100 (meV) | Esoc001 (meV) |
---|---|---|---|---|---|---|---|---|
1 | Cr | 6c | 0.250000 | 0.000000 | 0.500000 | -0.00 | . | . |
2 | Cr | 6c | 0.750000 | 0.000000 | 0.500000 | -0.00 | . | . |
3 | Cr | 6c | 0.000000 | 0.500000 | 0.250000 | -0.00 | . | . |
4 | Cr | 6c | 0.000000 | 0.500000 | 0.750000 | -0.00 | . | . |
5 | Cr | 6c | 0.500000 | 0.750000 | 0.000000 | -0.00 | . | . |
6 | Cr | 6c | 0.500000 | 0.250000 | 0.000000 | -0.00 | . | . |
7 | Ga | 2a | 0.000000 | 0.000000 | 0.000000 | 0.00 | . | . |
8 | Ga | 2a | 0.500000 | 0.500000 | 0.500000 | 0.00 | . | . |
site i | site j | distance (Å) | Jij (meV) | ||||
---|---|---|---|---|---|---|---|
1 | Cr | 6c | 2 | Cr | 6c | 2.30 | . |
1 | Cr | 6c | 3 | Cr | 6c | 2.82 | . |
1 | Cr | 6c | 4 | Cr | 6c | 2.82 | . |
1 | Cr | 6c | 5 | Cr | 6c | 2.82 | . |
1 | Cr | 6c | 6 | Cr | 6c | 2.82 | . |
1 | Cr | 6c | 7 | Ga | 2a | 2.57 | . |
1 | Cr | 6c | 8 | Ga | 2a | 2.57 | . |
2 | Cr | 6c | 3 | Cr | 6c | 2.82 | . |
2 | Cr | 6c | 4 | Cr | 6c | 2.82 | . |
2 | Cr | 6c | 5 | Cr | 6c | 2.82 | . |
2 | Cr | 6c | 6 | Cr | 6c | 2.82 | . |
2 | Cr | 6c | 7 | Ga | 2a | 2.57 | . |
2 | Cr | 6c | 8 | Ga | 2a | 2.57 | . |
3 | Cr | 6c | 4 | Cr | 6c | 2.30 | . |
3 | Cr | 6c | 5 | Cr | 6c | 2.82 | . |
3 | Cr | 6c | 6 | Cr | 6c | 2.82 | . |
3 | Cr | 6c | 7 | Ga | 2a | 2.57 | . |
3 | Cr | 6c | 8 | Ga | 2a | 2.57 | . |
4 | Cr | 6c | 5 | Cr | 6c | 2.82 | . |
4 | Cr | 6c | 6 | Cr | 6c | 2.82 | . |
4 | Cr | 6c | 7 | Ga | 2a | 2.57 | . |
4 | Cr | 6c | 8 | Ga | 2a | 2.57 | . |
5 | Cr | 6c | 6 | Cr | 6c | 2.30 | . |
5 | Cr | 6c | 7 | Ga | 2a | 2.57 | . |
5 | Cr | 6c | 8 | Ga | 2a | 2.57 | . |
6 | Cr | 6c | 7 | Ga | 2a | 2.57 | . |
6 | Cr | 6c | 8 | Ga | 2a | 2.57 | . |
7 | Ga | 2a | 8 | Ga | 2a | 3.98 | . |
DFT calculations |
|
LMTO-GF calculations |
|
References |
Materials Project: mp-1231 |