Crystal system |
orthorhombic |
Space group number |
63 |
Hermann-Mauguin |
Cmcm |
Hall |
-C 2c 2 |
Point group |
mmm |
Normalized formula |
Co3N |
The number of formula units per unit cell |
4 |
The total number of atoms per unit cell |
16 |
The number of inequivalent sites per unit cell |
4 |
Structure search |
AGA search |
a (Å) |
2.6180 |
b (Å) |
17.0149 |
c (Å) |
3.5801 |
α (deg.) |
90.000 |
β (deg.) |
90.000 |
γ (deg.) |
90.000 |
Volume (Å3) |
159.475 |
Density (g/cm3) |
7.947 |
DFT calculations (details) | |
---|---|
Formation energy (vs. elemental phases) |
97.1 meV/atom |
Formation energy above hull |
97.1 meV/atom |
Compounds with the same formula: Co3N |
19 entries found |
Compounds with the same elements: Co-N |
183 entries found |
DFT calculations (details) | |
---|---|
Magnetic ordering |
Ferromagnetic |
Total magnetic moment |
9.42 μB/cell |
Averaged magnetic moment |
0.59 μB/atom |
Magnetic polarization, Js = μ0Ms |
0.69 T (= 549.1 emu/cm3) |
LMTO-GF calculations (details) | |
---|---|
Curie temperature, TC |
|
DFT calculations (details) | |
---|---|
Magnetic anisotropy constant, Ka-c |
-0.89 MJ/m3 (= -0.88 meV/cell) |
Magnetic anisotropy constant, Kb-c |
-1.47 MJ/m3 (= -1.46 meV/cell) |
Magnetic anisotropy constant, Kb-a |
-0.58 MJ/m3 (= -0.57 meV/cell) |
Magnetic easy axis |
b |
Magnetic hardness parameter, κ |
1.55 |
index | species | w | x | y | z | m (μB) | Esoc100 (meV) | Esoc001 (meV) |
---|---|---|---|---|---|---|---|---|
1 | N | 4c | 0.000000 | 0.933290 | 0.250000 | -0.03 | . | . |
2 | N | 4c | 0.000000 | 0.066710 | 0.750000 | -0.03 | . | . |
3 | N | 4c | 0.500000 | 0.433290 | 0.250000 | -0.03 | . | . |
4 | N | 4c | 0.500000 | 0.566710 | 0.750000 | -0.03 | . | . |
5 | Co | 4c | 0.000000 | 0.215810 | 0.250000 | 1.67 | . | . |
6 | Co | 4c | 0.000000 | 0.784190 | 0.750000 | 1.67 | . | . |
7 | Co | 4c | 0.500000 | 0.715810 | 0.250000 | 1.67 | . | . |
8 | Co | 4c | 0.500000 | 0.284190 | 0.750000 | 1.67 | . | . |
9 | Co | 4c | 0.000000 | 0.047810 | 0.250000 | -0.11 | . | . |
10 | Co | 4c | 0.000000 | 0.952190 | 0.750000 | -0.11 | . | . |
11 | Co | 4c | 0.500000 | 0.547810 | 0.250000 | -0.11 | . | . |
12 | Co | 4c | 0.500000 | 0.452190 | 0.750000 | -0.11 | . | . |
13 | Co | 4c | 0.000000 | 0.358380 | 0.250000 | 0.79 | . | . |
14 | Co | 4c | 0.000000 | 0.641620 | 0.750000 | 0.79 | . | . |
15 | Co | 4c | 0.500000 | 0.858380 | 0.250000 | 0.79 | . | . |
16 | Co | 4c | 0.500000 | 0.141620 | 0.750000 | 0.79 | . | . |
site i | site j | distance (Å) | Jij (meV) | ||||
---|---|---|---|---|---|---|---|
1 | N | 4c | 2 | N | 4c | 2.89 | . |
1 | N | 4c | 3 | N | 4c | 8.61 | . |
1 | N | 4c | 4 | N | 4c | 6.62 | . |
1 | N | 4c | 5 | Co | 4c | 4.81 | . |
1 | N | 4c | 6 | Co | 4c | 3.10 | . |
1 | N | 4c | 7 | Co | 4c | 3.93 | . |
1 | N | 4c | 8 | Co | 4c | 6.37 | . |
1 | N | 4c | 9 | Co | 4c | 1.95 | . |
1 | N | 4c | 10 | Co | 4c | 1.82 | . |
1 | N | 4c | 11 | Co | 4c | 6.69 | . |
1 | N | 4c | 12 | Co | 4c | 8.48 | . |
1 | N | 4c | 13 | Co | 4c | 7.23 | . |
1 | N | 4c | 14 | Co | 4c | 5.28 | . |
1 | N | 4c | 15 | Co | 4c | 1.83 | . |
1 | N | 4c | 16 | Co | 4c | 4.18 | . |
2 | N | 4c | 3 | N | 4c | 6.62 | . |
2 | N | 4c | 4 | N | 4c | 8.61 | . |
2 | N | 4c | 5 | Co | 4c | 3.10 | . |
2 | N | 4c | 6 | Co | 4c | 4.81 | . |
2 | N | 4c | 7 | Co | 4c | 6.37 | . |
2 | N | 4c | 8 | Co | 4c | 3.93 | . |
2 | N | 4c | 9 | Co | 4c | 1.82 | . |
2 | N | 4c | 10 | Co | 4c | 1.95 | . |
2 | N | 4c | 11 | Co | 4c | 8.48 | . |
2 | N | 4c | 12 | Co | 4c | 6.69 | . |
2 | N | 4c | 13 | Co | 4c | 5.28 | . |
2 | N | 4c | 14 | Co | 4c | 7.23 | . |
2 | N | 4c | 15 | Co | 4c | 4.18 | . |
2 | N | 4c | 16 | Co | 4c | 1.83 | . |
3 | N | 4c | 4 | N | 4c | 2.89 | . |
3 | N | 4c | 5 | Co | 4c | 3.93 | . |
3 | N | 4c | 6 | Co | 4c | 6.37 | . |
3 | N | 4c | 7 | Co | 4c | 4.81 | . |
3 | N | 4c | 8 | Co | 4c | 3.10 | . |
3 | N | 4c | 9 | Co | 4c | 6.69 | . |
3 | N | 4c | 10 | Co | 4c | 8.48 | . |
3 | N | 4c | 11 | Co | 4c | 1.95 | . |
3 | N | 4c | 12 | Co | 4c | 1.82 | . |
3 | N | 4c | 13 | Co | 4c | 1.83 | . |
3 | N | 4c | 14 | Co | 4c | 4.18 | . |
3 | N | 4c | 15 | Co | 4c | 7.23 | . |
3 | N | 4c | 16 | Co | 4c | 5.28 | . |
4 | N | 4c | 5 | Co | 4c | 6.37 | . |
4 | N | 4c | 6 | Co | 4c | 3.93 | . |
4 | N | 4c | 7 | Co | 4c | 3.10 | . |
4 | N | 4c | 8 | Co | 4c | 4.81 | . |
4 | N | 4c | 9 | Co | 4c | 8.48 | . |
4 | N | 4c | 10 | Co | 4c | 6.69 | . |
4 | N | 4c | 11 | Co | 4c | 1.82 | . |
4 | N | 4c | 12 | Co | 4c | 1.95 | . |
4 | N | 4c | 13 | Co | 4c | 4.18 | . |
4 | N | 4c | 14 | Co | 4c | 1.83 | . |
4 | N | 4c | 15 | Co | 4c | 5.28 | . |
4 | N | 4c | 16 | Co | 4c | 7.23 | . |
5 | Co | 4c | 6 | Co | 4c | 7.56 | . |
5 | Co | 4c | 7 | Co | 4c | 8.61 | . |
5 | Co | 4c | 8 | Co | 4c | 2.50 | . |
5 | Co | 4c | 9 | Co | 4c | 2.86 | . |
5 | Co | 4c | 10 | Co | 4c | 4.83 | . |
5 | Co | 4c | 11 | Co | 4c | 5.80 | . |
5 | Co | 4c | 12 | Co | 4c | 4.59 | . |
5 | Co | 4c | 13 | Co | 4c | 2.43 | . |
5 | Co | 4c | 14 | Co | 4c | 7.46 | . |
5 | Co | 4c | 15 | Co | 4c | 6.22 | . |
5 | Co | 4c | 16 | Co | 4c | 2.55 | . |
6 | Co | 4c | 7 | Co | 4c | 2.50 | . |
6 | Co | 4c | 8 | Co | 4c | 8.61 | . |
6 | Co | 4c | 9 | Co | 4c | 4.83 | . |
6 | Co | 4c | 10 | Co | 4c | 2.86 | . |
6 | Co | 4c | 11 | Co | 4c | 4.59 | . |
6 | Co | 4c | 12 | Co | 4c | 5.80 | . |
6 | Co | 4c | 13 | Co | 4c | 7.46 | . |
6 | Co | 4c | 14 | Co | 4c | 2.43 | . |
6 | Co | 4c | 15 | Co | 4c | 2.55 | . |
6 | Co | 4c | 16 | Co | 4c | 6.22 | . |
7 | Co | 4c | 8 | Co | 4c | 7.56 | . |
7 | Co | 4c | 9 | Co | 4c | 5.80 | . |
7 | Co | 4c | 10 | Co | 4c | 4.59 | . |
7 | Co | 4c | 11 | Co | 4c | 2.86 | . |
7 | Co | 4c | 12 | Co | 4c | 4.83 | . |
7 | Co | 4c | 13 | Co | 4c | 6.22 | . |
7 | Co | 4c | 14 | Co | 4c | 2.55 | . |
7 | Co | 4c | 15 | Co | 4c | 2.43 | . |
7 | Co | 4c | 16 | Co | 4c | 7.46 | . |
8 | Co | 4c | 9 | Co | 4c | 4.59 | . |
8 | Co | 4c | 10 | Co | 4c | 5.80 | . |
8 | Co | 4c | 11 | Co | 4c | 4.83 | . |
8 | Co | 4c | 12 | Co | 4c | 2.86 | . |
8 | Co | 4c | 13 | Co | 4c | 2.55 | . |
8 | Co | 4c | 14 | Co | 4c | 6.22 | . |
8 | Co | 4c | 15 | Co | 4c | 7.46 | . |
8 | Co | 4c | 16 | Co | 4c | 2.43 | . |
9 | Co | 4c | 10 | Co | 4c | 2.42 | . |
9 | Co | 4c | 11 | Co | 4c | 8.61 | . |
9 | Co | 4c | 12 | Co | 4c | 7.23 | . |
9 | Co | 4c | 13 | Co | 4c | 5.28 | . |
9 | Co | 4c | 14 | Co | 4c | 7.14 | . |
9 | Co | 4c | 15 | Co | 4c | 3.48 | . |
9 | Co | 4c | 16 | Co | 4c | 2.73 | . |
10 | Co | 4c | 11 | Co | 4c | 7.23 | . |
10 | Co | 4c | 12 | Co | 4c | 8.61 | . |
10 | Co | 4c | 13 | Co | 4c | 7.14 | . |
10 | Co | 4c | 14 | Co | 4c | 5.28 | . |
10 | Co | 4c | 15 | Co | 4c | 2.73 | . |
10 | Co | 4c | 16 | Co | 4c | 3.48 | . |
11 | Co | 4c | 12 | Co | 4c | 2.42 | . |
11 | Co | 4c | 13 | Co | 4c | 3.48 | . |
11 | Co | 4c | 14 | Co | 4c | 2.73 | . |
11 | Co | 4c | 15 | Co | 4c | 5.28 | . |
11 | Co | 4c | 16 | Co | 4c | 7.14 | . |
12 | Co | 4c | 13 | Co | 4c | 2.73 | . |
12 | Co | 4c | 14 | Co | 4c | 3.48 | . |
12 | Co | 4c | 15 | Co | 4c | 7.14 | . |
12 | Co | 4c | 16 | Co | 4c | 5.28 | . |
13 | Co | 4c | 14 | Co | 4c | 5.14 | . |
13 | Co | 4c | 15 | Co | 4c | 8.61 | . |
13 | Co | 4c | 16 | Co | 4c | 4.30 | . |
14 | Co | 4c | 15 | Co | 4c | 4.30 | . |
14 | Co | 4c | 16 | Co | 4c | 8.61 | . |
15 | Co | 4c | 16 | Co | 4c | 5.14 | . |
DFT calculations |
|
LMTO-GF calculations |
|
References |
Phys. Rev. B 94, 224424 (2016). DOI: 10.1103/PhysRevB.94.224424 |