Crystal system |
trigonal |
Space group number |
164 |
Hermann-Mauguin |
P-3m1 |
Hall |
-P 3 2" |
Point group |
-3m |
Normalized formula |
NbCo3 |
The number of formula units per unit cell |
6 |
The total number of atoms per unit cell |
24 |
The number of inequivalent sites per unit cell |
9 |
Structure search |
MP |
a (Å) |
4.7346 |
b (Å) |
4.7346 |
c (Å) |
15.4636 |
α (deg.) |
90.000 |
β (deg.) |
90.000 |
γ (deg.) |
120.000 |
Volume (Å3) |
300.203 |
Density (g/cm3) |
8.951 |
DFT calculations (details) | |
---|---|
Formation energy (vs. elemental phases) |
-101.2 meV/atom |
Formation energy above hull |
77.1 meV/atom |
DFT calculations (details) | |
---|---|
Magnetic ordering |
Ferromagnetic |
Total magnetic moment |
12.89 μB/cell |
Averaged magnetic moment |
0.54 μB/atom |
Magnetic polarization, Js = μ0Ms |
0.50 T (= 397.9 emu/cm3) |
LMTO-GF calculations (details) | |
---|---|
Curie temperature, TC |
|
DFT calculations (details) | |
---|---|
Magnetic easy axis |
|
Magnetic hardness parameter, κ |
|
index | species | w | x | y | z | m (μB) | Esoc100 (meV) | Esoc001 (meV) |
---|---|---|---|---|---|---|---|---|
1 | Nb | 2c | 0.000000 | 0.000000 | 0.908307 | 0.02 | . | . |
2 | Nb | 2c | 0.000000 | 0.000000 | 0.091693 | 0.02 | . | . |
3 | Nb | 2d | 0.333333 | 0.666667 | 0.649216 | -0.28 | . | . |
4 | Nb | 2d | 0.666667 | 0.333333 | 0.350784 | -0.28 | . | . |
5 | Nb | 2d | 0.666667 | 0.333333 | 0.160552 | -0.08 | . | . |
6 | Nb | 2d | 0.333333 | 0.666667 | 0.839448 | -0.08 | . | . |
7 | Co | 6i | 0.162985 | 0.837015 | 0.252853 | 0.77 | . | . |
8 | Co | 6i | 0.162985 | 0.325970 | 0.252853 | 0.77 | . | . |
9 | Co | 6i | 0.674030 | 0.837015 | 0.252853 | 0.77 | . | . |
10 | Co | 6i | 0.837015 | 0.162985 | 0.747147 | 0.77 | . | . |
11 | Co | 6i | 0.837015 | 0.674030 | 0.747147 | 0.77 | . | . |
12 | Co | 6i | 0.325970 | 0.162985 | 0.747147 | 0.77 | . | . |
13 | Co | 3f | 0.500000 | 0.500000 | 0.500000 | 1.46 | . | . |
14 | Co | 3f | 0.500000 | 0.000000 | 0.500000 | 1.46 | . | . |
15 | Co | 3f | 0.000000 | 0.500000 | 0.500000 | 1.46 | . | . |
16 | Co | 3e | 0.500000 | 0.500000 | 0.000000 | -0.10 | . | . |
17 | Co | 3e | 0.500000 | 0.000000 | 0.000000 | -0.10 | . | . |
18 | Co | 3e | 0.000000 | 0.500000 | 0.000000 | -0.10 | . | . |
19 | Co | 2d | 0.333333 | 0.666667 | 0.374979 | 1.30 | . | . |
20 | Co | 2d | 0.666667 | 0.333333 | 0.625021 | 1.30 | . | . |
21 | Co | 2d | 0.666667 | 0.333333 | 0.872384 | -0.05 | . | . |
22 | Co | 2d | 0.333333 | 0.666667 | 0.127616 | -0.05 | . | . |
23 | Co | 2c | 0.000000 | 0.000000 | 0.412816 | 1.61 | . | . |
24 | Co | 2c | 0.000000 | 0.000000 | 0.587184 | 1.61 | . | . |
site i | site j | distance (Å) | Jij (meV) | ||||
---|---|---|---|---|---|---|---|
1 | Nb | 2c | 2 | Nb | 2c | 2.84 | . |
1 | Nb | 2c | 3 | Nb | 2d | 4.85 | . |
1 | Nb | 2c | 4 | Nb | 2d | 7.37 | . |
1 | Nb | 2c | 5 | Nb | 2d | 4.76 | . |
1 | Nb | 2c | 6 | Nb | 2d | 2.93 | . |
1 | Nb | 2c | 7 | Co | 6i | 5.49 | . |
1 | Nb | 2c | 8 | Co | 6i | 5.49 | . |
1 | Nb | 2c | 9 | Co | 6i | 5.49 | . |
1 | Nb | 2c | 10 | Co | 6i | 2.83 | . |
1 | Nb | 2c | 11 | Co | 6i | 2.83 | . |
1 | Nb | 2c | 12 | Co | 6i | 2.83 | . |
1 | Nb | 2c | 13 | Co | 3f | 6.74 | . |
1 | Nb | 2c | 14 | Co | 3f | 6.74 | . |
1 | Nb | 2c | 15 | Co | 3f | 6.74 | . |
1 | Nb | 2c | 16 | Co | 3e | 2.76 | . |
1 | Nb | 2c | 17 | Co | 3e | 2.76 | . |
1 | Nb | 2c | 18 | Co | 3e | 2.76 | . |
1 | Nb | 2c | 19 | Co | 2d | 7.72 | . |
1 | Nb | 2c | 20 | Co | 2d | 5.16 | . |
1 | Nb | 2c | 21 | Co | 2d | 2.79 | . |
1 | Nb | 2c | 22 | Co | 2d | 4.36 | . |
1 | Nb | 2c | 23 | Co | 2c | 7.66 | . |
1 | Nb | 2c | 24 | Co | 2c | 4.97 | . |
2 | Nb | 2c | 3 | Nb | 2d | 7.37 | . |
2 | Nb | 2c | 4 | Nb | 2d | 4.85 | . |
2 | Nb | 2c | 5 | Nb | 2d | 2.93 | . |
2 | Nb | 2c | 6 | Nb | 2d | 4.76 | . |
2 | Nb | 2c | 7 | Co | 6i | 2.83 | . |
2 | Nb | 2c | 8 | Co | 6i | 2.83 | . |
2 | Nb | 2c | 9 | Co | 6i | 2.83 | . |
2 | Nb | 2c | 10 | Co | 6i | 5.49 | . |
2 | Nb | 2c | 11 | Co | 6i | 5.49 | . |
2 | Nb | 2c | 12 | Co | 6i | 5.49 | . |
2 | Nb | 2c | 13 | Co | 3f | 6.74 | . |
2 | Nb | 2c | 14 | Co | 3f | 6.74 | . |
2 | Nb | 2c | 15 | Co | 3f | 6.74 | . |
2 | Nb | 2c | 16 | Co | 3e | 2.76 | . |
2 | Nb | 2c | 17 | Co | 3e | 2.76 | . |
2 | Nb | 2c | 18 | Co | 3e | 2.76 | . |
2 | Nb | 2c | 19 | Co | 2d | 5.16 | . |
2 | Nb | 2c | 20 | Co | 2d | 7.72 | . |
2 | Nb | 2c | 21 | Co | 2d | 4.36 | . |
2 | Nb | 2c | 22 | Co | 2d | 2.79 | . |
2 | Nb | 2c | 23 | Co | 2c | 4.97 | . |
2 | Nb | 2c | 24 | Co | 2c | 7.66 | . |
3 | Nb | 2d | 4 | Nb | 2d | 5.36 | . |
3 | Nb | 2d | 5 | Nb | 2d | 8.04 | . |
3 | Nb | 2d | 6 | Nb | 2d | 2.94 | . |
3 | Nb | 2d | 7 | Co | 6i | 6.29 | . |
3 | Nb | 2d | 8 | Co | 6i | 6.29 | . |
3 | Nb | 2d | 9 | Co | 6i | 6.29 | . |
3 | Nb | 2d | 10 | Co | 6i | 2.81 | . |
3 | Nb | 2d | 11 | Co | 6i | 2.81 | . |
3 | Nb | 2d | 12 | Co | 6i | 2.81 | . |
3 | Nb | 2d | 13 | Co | 3f | 2.68 | . |
3 | Nb | 2d | 14 | Co | 3f | 2.68 | . |
3 | Nb | 2d | 15 | Co | 3f | 2.68 | . |
3 | Nb | 2d | 16 | Co | 3e | 5.59 | . |
3 | Nb | 2d | 17 | Co | 3e | 5.59 | . |
3 | Nb | 2d | 18 | Co | 3e | 5.59 | . |
3 | Nb | 2d | 19 | Co | 2d | 4.24 | . |
3 | Nb | 2d | 20 | Co | 2d | 2.76 | . |
3 | Nb | 2d | 21 | Co | 2d | 4.40 | . |
3 | Nb | 2d | 22 | Co | 2d | 7.40 | . |
3 | Nb | 2d | 23 | Co | 2c | 4.56 | . |
3 | Nb | 2d | 24 | Co | 2c | 2.90 | . |
4 | Nb | 2d | 5 | Nb | 2d | 2.94 | . |
4 | Nb | 2d | 6 | Nb | 2d | 8.04 | . |
4 | Nb | 2d | 7 | Co | 6i | 2.81 | . |
4 | Nb | 2d | 8 | Co | 6i | 2.81 | . |
4 | Nb | 2d | 9 | Co | 6i | 2.81 | . |
4 | Nb | 2d | 10 | Co | 6i | 6.29 | . |
4 | Nb | 2d | 11 | Co | 6i | 6.29 | . |
4 | Nb | 2d | 12 | Co | 6i | 6.29 | . |
4 | Nb | 2d | 13 | Co | 3f | 2.68 | . |
4 | Nb | 2d | 14 | Co | 3f | 2.68 | . |
4 | Nb | 2d | 15 | Co | 3f | 2.68 | . |
4 | Nb | 2d | 16 | Co | 3e | 5.59 | . |
4 | Nb | 2d | 17 | Co | 3e | 5.59 | . |
4 | Nb | 2d | 18 | Co | 3e | 5.59 | . |
4 | Nb | 2d | 19 | Co | 2d | 2.76 | . |
4 | Nb | 2d | 20 | Co | 2d | 4.24 | . |
4 | Nb | 2d | 21 | Co | 2d | 7.40 | . |
4 | Nb | 2d | 22 | Co | 2d | 4.40 | . |
4 | Nb | 2d | 23 | Co | 2c | 2.90 | . |
4 | Nb | 2d | 24 | Co | 2c | 4.56 | . |
5 | Nb | 2d | 6 | Nb | 2d | 5.67 | . |
5 | Nb | 2d | 7 | Co | 6i | 2.76 | . |
5 | Nb | 2d | 8 | Co | 6i | 2.76 | . |
5 | Nb | 2d | 9 | Co | 6i | 2.76 | . |
5 | Nb | 2d | 10 | Co | 6i | 6.54 | . |
5 | Nb | 2d | 11 | Co | 6i | 6.54 | . |
5 | Nb | 2d | 12 | Co | 6i | 6.54 | . |
5 | Nb | 2d | 13 | Co | 3f | 5.42 | . |
5 | Nb | 2d | 14 | Co | 3f | 5.42 | . |
5 | Nb | 2d | 15 | Co | 3f | 5.42 | . |
5 | Nb | 2d | 16 | Co | 3e | 2.83 | . |
5 | Nb | 2d | 17 | Co | 3e | 2.83 | . |
5 | Nb | 2d | 18 | Co | 3e | 2.83 | . |
5 | Nb | 2d | 19 | Co | 2d | 4.30 | . |
5 | Nb | 2d | 20 | Co | 2d | 7.18 | . |
5 | Nb | 2d | 21 | Co | 2d | 4.46 | . |
5 | Nb | 2d | 22 | Co | 2d | 2.78 | . |
5 | Nb | 2d | 23 | Co | 2c | 4.76 | . |
5 | Nb | 2d | 24 | Co | 2c | 7.14 | . |
6 | Nb | 2d | 7 | Co | 6i | 6.54 | . |
6 | Nb | 2d | 8 | Co | 6i | 6.54 | . |
6 | Nb | 2d | 9 | Co | 6i | 6.54 | . |
6 | Nb | 2d | 10 | Co | 6i | 2.76 | . |
6 | Nb | 2d | 11 | Co | 6i | 2.76 | . |
6 | Nb | 2d | 12 | Co | 6i | 2.76 | . |
6 | Nb | 2d | 13 | Co | 3f | 5.42 | . |
6 | Nb | 2d | 14 | Co | 3f | 5.42 | . |
6 | Nb | 2d | 15 | Co | 3f | 5.42 | . |
6 | Nb | 2d | 16 | Co | 3e | 2.83 | . |
6 | Nb | 2d | 17 | Co | 3e | 2.83 | . |
6 | Nb | 2d | 18 | Co | 3e | 2.83 | . |
6 | Nb | 2d | 19 | Co | 2d | 7.18 | . |
6 | Nb | 2d | 20 | Co | 2d | 4.30 | . |
6 | Nb | 2d | 21 | Co | 2d | 2.78 | . |
6 | Nb | 2d | 22 | Co | 2d | 4.46 | . |
6 | Nb | 2d | 23 | Co | 2c | 7.14 | . |
6 | Nb | 2d | 24 | Co | 2c | 4.76 | . |
7 | Co | 6i | 8 | Co | 6i | 2.32 | . |
7 | Co | 6i | 9 | Co | 6i | 2.32 | . |
7 | Co | 6i | 10 | Co | 6i | 8.10 | . |
7 | Co | 6i | 11 | Co | 6i | 7.76 | . |
7 | Co | 6i | 12 | Co | 6i | 7.76 | . |
7 | Co | 6i | 13 | Co | 3f | 4.69 | . |
7 | Co | 6i | 14 | Co | 3f | 4.06 | . |
7 | Co | 6i | 15 | Co | 3f | 4.06 | . |
7 | Co | 6i | 16 | Co | 3e | 4.76 | . |
7 | Co | 6i | 17 | Co | 3e | 4.15 | . |
7 | Co | 6i | 18 | Co | 3e | 4.15 | . |
7 | Co | 6i | 19 | Co | 2d | 2.35 | . |
7 | Co | 6i | 20 | Co | 2d | 6.22 | . |
7 | Co | 6i | 21 | Co | 2d | 6.34 | . |
7 | Co | 6i | 22 | Co | 2d | 2.39 | . |
7 | Co | 6i | 23 | Co | 2c | 2.81 | . |
7 | Co | 6i | 24 | Co | 2c | 5.34 | . |
8 | Co | 6i | 9 | Co | 6i | 2.32 | . |
8 | Co | 6i | 10 | Co | 6i | 7.76 | . |
8 | Co | 6i | 11 | Co | 6i | 8.10 | . |
8 | Co | 6i | 12 | Co | 6i | 7.76 | . |
8 | Co | 6i | 13 | Co | 3f | 4.06 | . |
8 | Co | 6i | 14 | Co | 3f | 4.69 | . |
8 | Co | 6i | 15 | Co | 3f | 4.06 | . |
8 | Co | 6i | 16 | Co | 3e | 4.15 | . |
8 | Co | 6i | 17 | Co | 3e | 4.76 | . |
8 | Co | 6i | 18 | Co | 3e | 4.15 | . |
8 | Co | 6i | 19 | Co | 2d | 2.35 | . |
8 | Co | 6i | 20 | Co | 2d | 6.22 | . |
8 | Co | 6i | 21 | Co | 2d | 6.34 | . |
8 | Co | 6i | 22 | Co | 2d | 2.39 | . |
8 | Co | 6i | 23 | Co | 2c | 2.81 | . |
8 | Co | 6i | 24 | Co | 2c | 5.34 | . |
9 | Co | 6i | 10 | Co | 6i | 7.76 | . |
9 | Co | 6i | 11 | Co | 6i | 7.76 | . |
9 | Co | 6i | 12 | Co | 6i | 8.10 | . |
9 | Co | 6i | 13 | Co | 3f | 4.06 | . |
9 | Co | 6i | 14 | Co | 3f | 4.06 | . |
9 | Co | 6i | 15 | Co | 3f | 4.69 | . |
9 | Co | 6i | 16 | Co | 3e | 4.15 | . |
9 | Co | 6i | 17 | Co | 3e | 4.15 | . |
9 | Co | 6i | 18 | Co | 3e | 4.76 | . |
9 | Co | 6i | 19 | Co | 2d | 2.35 | . |
9 | Co | 6i | 20 | Co | 2d | 6.22 | . |
9 | Co | 6i | 21 | Co | 2d | 6.34 | . |
9 | Co | 6i | 22 | Co | 2d | 2.39 | . |
9 | Co | 6i | 23 | Co | 2c | 2.81 | . |
9 | Co | 6i | 24 | Co | 2c | 5.34 | . |
10 | Co | 6i | 11 | Co | 6i | 2.32 | . |
10 | Co | 6i | 12 | Co | 6i | 2.32 | . |
10 | Co | 6i | 13 | Co | 3f | 4.69 | . |
10 | Co | 6i | 14 | Co | 3f | 4.06 | . |
10 | Co | 6i | 15 | Co | 3f | 4.06 | . |
10 | Co | 6i | 16 | Co | 3e | 4.76 | . |
10 | Co | 6i | 17 | Co | 3e | 4.15 | . |
10 | Co | 6i | 18 | Co | 3e | 4.15 | . |
10 | Co | 6i | 19 | Co | 2d | 6.22 | . |
10 | Co | 6i | 20 | Co | 2d | 2.35 | . |
10 | Co | 6i | 21 | Co | 2d | 2.39 | . |
10 | Co | 6i | 22 | Co | 2d | 6.34 | . |
10 | Co | 6i | 23 | Co | 2c | 5.34 | . |
10 | Co | 6i | 24 | Co | 2c | 2.81 | . |
11 | Co | 6i | 12 | Co | 6i | 2.32 | . |
11 | Co | 6i | 13 | Co | 3f | 4.06 | . |
11 | Co | 6i | 14 | Co | 3f | 4.69 | . |
11 | Co | 6i | 15 | Co | 3f | 4.06 | . |
11 | Co | 6i | 16 | Co | 3e | 4.15 | . |
11 | Co | 6i | 17 | Co | 3e | 4.76 | . |
11 | Co | 6i | 18 | Co | 3e | 4.15 | . |
11 | Co | 6i | 19 | Co | 2d | 6.22 | . |
11 | Co | 6i | 20 | Co | 2d | 2.35 | . |
11 | Co | 6i | 21 | Co | 2d | 2.39 | . |
11 | Co | 6i | 22 | Co | 2d | 6.34 | . |
11 | Co | 6i | 23 | Co | 2c | 5.34 | . |
11 | Co | 6i | 24 | Co | 2c | 2.81 | . |
12 | Co | 6i | 13 | Co | 3f | 4.06 | . |
12 | Co | 6i | 14 | Co | 3f | 4.06 | . |
12 | Co | 6i | 15 | Co | 3f | 4.69 | . |
12 | Co | 6i | 16 | Co | 3e | 4.15 | . |
12 | Co | 6i | 17 | Co | 3e | 4.15 | . |
12 | Co | 6i | 18 | Co | 3e | 4.76 | . |
12 | Co | 6i | 19 | Co | 2d | 6.22 | . |
12 | Co | 6i | 20 | Co | 2d | 2.35 | . |
12 | Co | 6i | 21 | Co | 2d | 2.39 | . |
12 | Co | 6i | 22 | Co | 2d | 6.34 | . |
12 | Co | 6i | 23 | Co | 2c | 5.34 | . |
12 | Co | 6i | 24 | Co | 2c | 2.81 | . |
13 | Co | 3f | 14 | Co | 3f | 2.37 | . |
13 | Co | 3f | 15 | Co | 3f | 2.37 | . |
13 | Co | 3f | 16 | Co | 3e | 7.73 | . |
13 | Co | 3f | 17 | Co | 3e | 8.09 | . |
13 | Co | 3f | 18 | Co | 3e | 8.09 | . |
13 | Co | 3f | 19 | Co | 2d | 2.37 | . |
13 | Co | 3f | 20 | Co | 2d | 2.37 | . |
13 | Co | 3f | 21 | Co | 2d | 5.92 | . |
13 | Co | 3f | 22 | Co | 2d | 5.92 | . |
13 | Co | 3f | 23 | Co | 2c | 2.72 | . |
13 | Co | 3f | 24 | Co | 2c | 2.72 | . |
14 | Co | 3f | 15 | Co | 3f | 2.37 | . |
14 | Co | 3f | 16 | Co | 3e | 8.09 | . |
14 | Co | 3f | 17 | Co | 3e | 7.73 | . |
14 | Co | 3f | 18 | Co | 3e | 8.09 | . |
14 | Co | 3f | 19 | Co | 2d | 2.37 | . |
14 | Co | 3f | 20 | Co | 2d | 2.37 | . |
14 | Co | 3f | 21 | Co | 2d | 5.92 | . |
14 | Co | 3f | 22 | Co | 2d | 5.92 | . |
14 | Co | 3f | 23 | Co | 2c | 2.72 | . |
14 | Co | 3f | 24 | Co | 2c | 2.72 | . |
15 | Co | 3f | 16 | Co | 3e | 8.09 | . |
15 | Co | 3f | 17 | Co | 3e | 8.09 | . |
15 | Co | 3f | 18 | Co | 3e | 7.73 | . |
15 | Co | 3f | 19 | Co | 2d | 2.37 | . |
15 | Co | 3f | 20 | Co | 2d | 2.37 | . |
15 | Co | 3f | 21 | Co | 2d | 5.92 | . |
15 | Co | 3f | 22 | Co | 2d | 5.92 | . |
15 | Co | 3f | 23 | Co | 2c | 2.72 | . |
15 | Co | 3f | 24 | Co | 2c | 2.72 | . |
16 | Co | 3e | 17 | Co | 3e | 2.37 | . |
16 | Co | 3e | 18 | Co | 3e | 2.37 | . |
16 | Co | 3e | 19 | Co | 2d | 5.96 | . |
16 | Co | 3e | 20 | Co | 2d | 5.96 | . |
16 | Co | 3e | 21 | Co | 2d | 2.40 | . |
16 | Co | 3e | 22 | Co | 2d | 2.40 | . |
16 | Co | 3e | 23 | Co | 2c | 6.81 | . |
16 | Co | 3e | 24 | Co | 2c | 6.81 | . |
17 | Co | 3e | 18 | Co | 3e | 2.37 | . |
17 | Co | 3e | 19 | Co | 2d | 5.96 | . |
17 | Co | 3e | 20 | Co | 2d | 5.96 | . |
17 | Co | 3e | 21 | Co | 2d | 2.40 | . |
17 | Co | 3e | 22 | Co | 2d | 2.40 | . |
17 | Co | 3e | 23 | Co | 2c | 6.81 | . |
17 | Co | 3e | 24 | Co | 2c | 6.81 | . |
18 | Co | 3e | 19 | Co | 2d | 5.96 | . |
18 | Co | 3e | 20 | Co | 2d | 5.96 | . |
18 | Co | 3e | 21 | Co | 2d | 2.40 | . |
18 | Co | 3e | 22 | Co | 2d | 2.40 | . |
18 | Co | 3e | 23 | Co | 2c | 6.81 | . |
18 | Co | 3e | 24 | Co | 2c | 6.81 | . |
19 | Co | 2d | 20 | Co | 2d | 4.74 | . |
19 | Co | 2d | 21 | Co | 2d | 8.16 | . |
19 | Co | 2d | 22 | Co | 2d | 3.83 | . |
19 | Co | 2d | 23 | Co | 2c | 2.80 | . |
19 | Co | 2d | 24 | Co | 2c | 4.27 | . |
20 | Co | 2d | 21 | Co | 2d | 3.83 | . |
20 | Co | 2d | 22 | Co | 2d | 8.16 | . |
20 | Co | 2d | 23 | Co | 2c | 4.27 | . |
20 | Co | 2d | 24 | Co | 2c | 2.80 | . |
21 | Co | 2d | 22 | Co | 2d | 4.80 | . |
21 | Co | 2d | 23 | Co | 2c | 7.61 | . |
21 | Co | 2d | 24 | Co | 2c | 5.19 | . |
22 | Co | 2d | 23 | Co | 2c | 5.19 | . |
22 | Co | 2d | 24 | Co | 2c | 7.61 | . |
23 | Co | 2c | 24 | Co | 2c | 2.70 | . |
DFT calculations |
|
LMTO-GF calculations |
|
References |
Materials Project: mp-1220660 |