Crystal system |
trigonal |
Space group number |
166 |
Hermann-Mauguin |
R-3m |
Hall |
-R 3 2" |
Point group |
-3m |
Normalized formula |
GaCo4 |
The number of formula units per unit cell |
3 |
The total number of atoms per unit cell |
15 |
The number of inequivalent sites per unit cell |
3 |
Structure search |
MP |
a (Å) |
2.5854 |
b (Å) |
2.5854 |
c (Å) |
30.1213 |
α (deg.) |
90.000 |
β (deg.) |
90.000 |
γ (deg.) |
120.000 |
Volume (Å3) |
174.360 |
Density (g/cm3) |
8.727 |
DFT calculations (details) | |
---|---|
Formation energy (vs. elemental phases) |
59.1 meV/atom |
Formation energy above hull |
153.4 meV/atom |
DFT calculations (details) | |
---|---|
Magnetic ordering |
Ferromagnetic |
Total magnetic moment |
18.57 μB/cell |
Averaged magnetic moment |
1.24 μB/atom |
Magnetic polarization, Js = μ0Ms |
1.24 T (= 986.8 emu/cm3) |
LMTO-GF calculations (details) | |
---|---|
Curie temperature, TC |
|
DFT calculations (details) | |
---|---|
Magnetic anisotropy constant, Ka-c |
0.55 MJ/m3 (= 0.60 meV/cell) |
Magnetic easy axis |
c |
Magnetic hardness parameter, κ |
0.67 |
index | species | w | x | y | z | m (μB) | Esoc100 (meV) | Esoc001 (meV) |
---|---|---|---|---|---|---|---|---|
1 | Ga | 3a | 0.000000 | 0.000000 | 0.000000 | -0.03 | . | . |
2 | Ga | 3a | 0.666667 | 0.333333 | 0.333333 | -0.03 | . | . |
3 | Ga | 3a | 0.333333 | 0.666667 | 0.666667 | -0.03 | . | . |
4 | Co | 6c | 0.666667 | 0.333333 | 0.931270 | 1.47 | . | . |
5 | Co | 6c | 0.333333 | 0.666667 | 0.866855 | 1.78 | . | . |
6 | Co | 6c | 0.000000 | 0.000000 | 0.799812 | 1.78 | . | . |
7 | Co | 6c | 0.666667 | 0.333333 | 0.735397 | 1.47 | . | . |
8 | Co | 6c | 0.333333 | 0.666667 | 0.264603 | 1.47 | . | . |
9 | Co | 6c | 0.000000 | 0.000000 | 0.200188 | 1.78 | . | . |
10 | Co | 6c | 0.666667 | 0.333333 | 0.133145 | 1.78 | . | . |
11 | Co | 6c | 0.333333 | 0.666667 | 0.068730 | 1.47 | . | . |
12 | Co | 6c | 0.000000 | 0.000000 | 0.597937 | 1.47 | . | . |
13 | Co | 6c | 0.666667 | 0.333333 | 0.533522 | 1.78 | . | . |
14 | Co | 6c | 0.333333 | 0.666667 | 0.466478 | 1.78 | . | . |
15 | Co | 6c | 0.000000 | 0.000000 | 0.402063 | 1.47 | . | . |
site i | site j | distance (Å) | Jij (meV) | ||||
---|---|---|---|---|---|---|---|
1 | Ga | 3a | 2 | Ga | 3a | 10.15 | . |
1 | Ga | 3a | 3 | Ga | 3a | 10.15 | . |
1 | Ga | 3a | 4 | Co | 6c | 2.55 | . |
1 | Ga | 3a | 5 | Co | 6c | 4.28 | . |
1 | Ga | 3a | 6 | Co | 6c | 6.03 | . |
1 | Ga | 3a | 7 | Co | 6c | 8.11 | . |
1 | Ga | 3a | 8 | Co | 6c | 8.11 | . |
1 | Ga | 3a | 9 | Co | 6c | 6.03 | . |
1 | Ga | 3a | 10 | Co | 6c | 4.28 | . |
1 | Ga | 3a | 11 | Co | 6c | 2.55 | . |
1 | Ga | 3a | 12 | Co | 6c | 12.11 | . |
1 | Ga | 3a | 13 | Co | 6c | 14.13 | . |
1 | Ga | 3a | 14 | Co | 6c | 14.13 | . |
1 | Ga | 3a | 15 | Co | 6c | 12.11 | . |
2 | Ga | 3a | 3 | Ga | 3a | 10.15 | . |
2 | Ga | 3a | 4 | Co | 6c | 12.11 | . |
2 | Ga | 3a | 5 | Co | 6c | 14.13 | . |
2 | Ga | 3a | 6 | Co | 6c | 14.13 | . |
2 | Ga | 3a | 7 | Co | 6c | 12.11 | . |
2 | Ga | 3a | 8 | Co | 6c | 2.55 | . |
2 | Ga | 3a | 9 | Co | 6c | 4.28 | . |
2 | Ga | 3a | 10 | Co | 6c | 6.03 | . |
2 | Ga | 3a | 11 | Co | 6c | 8.11 | . |
2 | Ga | 3a | 12 | Co | 6c | 8.11 | . |
2 | Ga | 3a | 13 | Co | 6c | 6.03 | . |
2 | Ga | 3a | 14 | Co | 6c | 4.28 | . |
2 | Ga | 3a | 15 | Co | 6c | 2.55 | . |
3 | Ga | 3a | 4 | Co | 6c | 8.11 | . |
3 | Ga | 3a | 5 | Co | 6c | 6.03 | . |
3 | Ga | 3a | 6 | Co | 6c | 4.28 | . |
3 | Ga | 3a | 7 | Co | 6c | 2.55 | . |
3 | Ga | 3a | 8 | Co | 6c | 12.11 | . |
3 | Ga | 3a | 9 | Co | 6c | 14.13 | . |
3 | Ga | 3a | 10 | Co | 6c | 14.13 | . |
3 | Ga | 3a | 11 | Co | 6c | 12.11 | . |
3 | Ga | 3a | 12 | Co | 6c | 2.55 | . |
3 | Ga | 3a | 13 | Co | 6c | 4.28 | . |
3 | Ga | 3a | 14 | Co | 6c | 6.03 | . |
3 | Ga | 3a | 15 | Co | 6c | 8.11 | . |
4 | Co | 6c | 5 | Co | 6c | 2.45 | . |
4 | Co | 6c | 6 | Co | 6c | 4.23 | . |
4 | Co | 6c | 7 | Co | 6c | 5.90 | . |
4 | Co | 6c | 8 | Co | 6c | 10.15 | . |
4 | Co | 6c | 9 | Co | 6c | 8.24 | . |
4 | Co | 6c | 10 | Co | 6c | 6.08 | . |
4 | Co | 6c | 11 | Co | 6c | 4.40 | . |
4 | Co | 6c | 12 | Co | 6c | 10.15 | . |
4 | Co | 6c | 13 | Co | 6c | 11.98 | . |
4 | Co | 6c | 14 | Co | 6c | 14.08 | . |
4 | Co | 6c | 15 | Co | 6c | 14.26 | . |
5 | Co | 6c | 6 | Co | 6c | 2.51 | . |
5 | Co | 6c | 7 | Co | 6c | 4.23 | . |
5 | Co | 6c | 8 | Co | 6c | 11.98 | . |
5 | Co | 6c | 9 | Co | 6c | 10.15 | . |
5 | Co | 6c | 10 | Co | 6c | 8.16 | . |
5 | Co | 6c | 11 | Co | 6c | 6.08 | . |
5 | Co | 6c | 12 | Co | 6c | 8.24 | . |
5 | Co | 6c | 13 | Co | 6c | 10.15 | . |
5 | Co | 6c | 14 | Co | 6c | 12.06 | . |
5 | Co | 6c | 15 | Co | 6c | 14.08 | . |
6 | Co | 6c | 7 | Co | 6c | 2.45 | . |
6 | Co | 6c | 8 | Co | 6c | 14.08 | . |
6 | Co | 6c | 9 | Co | 6c | 12.06 | . |
6 | Co | 6c | 10 | Co | 6c | 10.15 | . |
6 | Co | 6c | 11 | Co | 6c | 8.24 | . |
6 | Co | 6c | 12 | Co | 6c | 6.08 | . |
6 | Co | 6c | 13 | Co | 6c | 8.16 | . |
6 | Co | 6c | 14 | Co | 6c | 10.15 | . |
6 | Co | 6c | 15 | Co | 6c | 11.98 | . |
7 | Co | 6c | 8 | Co | 6c | 14.26 | . |
7 | Co | 6c | 9 | Co | 6c | 14.08 | . |
7 | Co | 6c | 10 | Co | 6c | 11.98 | . |
7 | Co | 6c | 11 | Co | 6c | 10.15 | . |
7 | Co | 6c | 12 | Co | 6c | 4.40 | . |
7 | Co | 6c | 13 | Co | 6c | 6.08 | . |
7 | Co | 6c | 14 | Co | 6c | 8.24 | . |
7 | Co | 6c | 15 | Co | 6c | 10.15 | . |
8 | Co | 6c | 9 | Co | 6c | 2.45 | . |
8 | Co | 6c | 10 | Co | 6c | 4.23 | . |
8 | Co | 6c | 11 | Co | 6c | 5.90 | . |
8 | Co | 6c | 12 | Co | 6c | 10.15 | . |
8 | Co | 6c | 13 | Co | 6c | 8.24 | . |
8 | Co | 6c | 14 | Co | 6c | 6.08 | . |
8 | Co | 6c | 15 | Co | 6c | 4.40 | . |
9 | Co | 6c | 10 | Co | 6c | 2.51 | . |
9 | Co | 6c | 11 | Co | 6c | 4.23 | . |
9 | Co | 6c | 12 | Co | 6c | 11.98 | . |
9 | Co | 6c | 13 | Co | 6c | 10.15 | . |
9 | Co | 6c | 14 | Co | 6c | 8.16 | . |
9 | Co | 6c | 15 | Co | 6c | 6.08 | . |
10 | Co | 6c | 11 | Co | 6c | 2.45 | . |
10 | Co | 6c | 12 | Co | 6c | 14.08 | . |
10 | Co | 6c | 13 | Co | 6c | 12.06 | . |
10 | Co | 6c | 14 | Co | 6c | 10.15 | . |
10 | Co | 6c | 15 | Co | 6c | 8.24 | . |
11 | Co | 6c | 12 | Co | 6c | 14.26 | . |
11 | Co | 6c | 13 | Co | 6c | 14.08 | . |
11 | Co | 6c | 14 | Co | 6c | 11.98 | . |
11 | Co | 6c | 15 | Co | 6c | 10.15 | . |
12 | Co | 6c | 13 | Co | 6c | 2.45 | . |
12 | Co | 6c | 14 | Co | 6c | 4.23 | . |
12 | Co | 6c | 15 | Co | 6c | 5.90 | . |
13 | Co | 6c | 14 | Co | 6c | 2.51 | . |
13 | Co | 6c | 15 | Co | 6c | 4.23 | . |
14 | Co | 6c | 15 | Co | 6c | 2.45 | . |
DFT calculations |
|
LMTO-GF calculations |
|
References |
Materials Project: mp-1224812 |