Crystal system |
hexagonal |
Space group number |
194 |
Hermann-Mauguin |
P6_3/mmc |
Hall |
-P 6c 2c |
Point group |
6/mmm |
Normalized formula |
Co3Mo |
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) |
5.1122 |
b (Å) |
5.1122 |
c (Å) |
4.0887 |
α (deg.) |
90.000 |
β (deg.) |
90.000 |
γ (deg.) |
120.000 |
Volume (Å3) |
92.539 |
Density (g/cm3) |
9.788 |
DFT calculations (details) | |
---|---|
Formation energy (vs. elemental phases) |
-62.7 meV/atom |
Formation energy above hull |
0 meV, (stable) |
DFT calculations (details) | |
---|---|
Magnetic ordering |
Ferromagnetic |
Total magnetic moment |
1.86 μB/cell |
Averaged magnetic moment |
0.23 μB/atom |
Magnetic polarization, Js = μ0Ms |
0.23 T (= 183.0 emu/cm3) |
LMTO-GF calculations (details) | |
---|---|
Curie temperature, TC |
|
DFT calculations (details) | |
---|---|
Magnetic anisotropy constant, Ka-c |
0.03 MJ/m3 (= 0.01 meV/cell) |
Magnetic easy axis |
c |
Magnetic hardness parameter, κ |
0.79 |
index | species | w | x | y | z | m (μB) | Esoc100 (meV) | Esoc001 (meV) |
---|---|---|---|---|---|---|---|---|
1 | Co | 6h | 0.838125 | 0.676250 | 0.250000 | 0.40 | . | . |
2 | Co | 6h | 0.161875 | 0.838125 | 0.750000 | 0.40 | . | . |
3 | Co | 6h | 0.676250 | 0.838125 | 0.750000 | 0.40 | . | . |
4 | Co | 6h | 0.323750 | 0.161875 | 0.250000 | 0.40 | . | . |
5 | Co | 6h | 0.838125 | 0.161875 | 0.250000 | 0.40 | . | . |
6 | Co | 6h | 0.161875 | 0.323750 | 0.750000 | 0.40 | . | . |
7 | Mo | 2c | 0.333333 | 0.666667 | 0.250000 | -0.16 | . | . |
8 | Mo | 2c | 0.666667 | 0.333333 | 0.750000 | -0.16 | . | . |
site i | site j | distance (Å) | Jij (meV) | ||||
---|---|---|---|---|---|---|---|
1 | Co | 6h | 2 | Co | 6h | 2.50 | . |
1 | Co | 6h | 3 | Co | 6h | 2.50 | . |
1 | Co | 6h | 4 | Co | 6h | 2.48 | . |
1 | Co | 6h | 5 | Co | 6h | 2.48 | . |
1 | Co | 6h | 6 | Co | 6h | 3.52 | . |
1 | Co | 6h | 7 | Mo | 2c | 2.56 | . |
1 | Co | 6h | 8 | Mo | 2c | 2.55 | . |
2 | Co | 6h | 3 | Co | 6h | 2.48 | . |
2 | Co | 6h | 4 | Co | 6h | 2.50 | . |
2 | Co | 6h | 5 | Co | 6h | 3.52 | . |
2 | Co | 6h | 6 | Co | 6h | 2.48 | . |
2 | Co | 6h | 7 | Mo | 2c | 2.55 | . |
2 | Co | 6h | 8 | Mo | 2c | 2.56 | . |
3 | Co | 6h | 4 | Co | 6h | 3.52 | . |
3 | Co | 6h | 5 | Co | 6h | 2.50 | . |
3 | Co | 6h | 6 | Co | 6h | 2.48 | . |
3 | Co | 6h | 7 | Mo | 2c | 2.55 | . |
3 | Co | 6h | 8 | Mo | 2c | 2.56 | . |
4 | Co | 6h | 5 | Co | 6h | 2.48 | . |
4 | Co | 6h | 6 | Co | 6h | 2.50 | . |
4 | Co | 6h | 7 | Mo | 2c | 2.56 | . |
4 | Co | 6h | 8 | Mo | 2c | 2.55 | . |
5 | Co | 6h | 6 | Co | 6h | 2.50 | . |
5 | Co | 6h | 7 | Mo | 2c | 2.56 | . |
5 | Co | 6h | 8 | Mo | 2c | 2.55 | . |
6 | Co | 6h | 7 | Mo | 2c | 2.55 | . |
6 | Co | 6h | 8 | Mo | 2c | 2.56 | . |
7 | Mo | 2c | 8 | Mo | 2c | 3.59 | . |
DFT calculations |
|
LMTO-GF calculations |
|
References |
Materials Project: mp-1139 |