Crystal system |
orthorhombic |
Space group number |
47 |
Hermann-Mauguin |
Pmmm |
Hall |
-P 2 2 |
Point group |
mmm |
Normalized formula |
Fe3Co3N |
The number of formula units per unit cell |
2 |
The total number of atoms per unit cell |
14 |
The number of inequivalent sites per unit cell |
9 |
Structure search |
AGA search |
a (Å) |
3.6850 |
b (Å) |
3.7331 |
c (Å) |
10.8334 |
α (deg.) |
90.000 |
β (deg.) |
90.000 |
γ (deg.) |
90.000 |
Volume (Å3) |
149.031 |
Density (g/cm3) |
7.985 |
DFT calculations (details) | |
---|---|
Formation energy (vs. elemental phases) |
-19.4 meV/atom |
Formation energy above hull |
57.6 meV/atom |
Compounds with the same formula: Fe3Co3N |
7 entries found |
Compounds with the same elements: Fe-Co-N |
272 entries found |
Binary compounds in Fe-Co system |
11 entries found |
Binary compounds in Fe-N system |
38 entries found |
Binary compounds in Co-N system |
183 entries found |
DFT calculations (details) | |
---|---|
Magnetic ordering |
Ferromagnetic |
Total magnetic moment |
22.29 μB/cell |
Averaged magnetic moment |
1.59 μB/atom |
Magnetic polarization, Js = μ0Ms |
1.74 T (= 1384.6 emu/cm3) |
LMTO-GF calculations (details) | |
---|---|
Curie temperature, TC |
|
DFT calculations (details) | |
---|---|
Magnetic anisotropy constant, Ka-c |
0.70 MJ/m3 (= 0.66 meV/cell) |
Magnetic anisotropy constant, Kb-c |
0.71 MJ/m3 (= 0.66 meV/cell) |
Magnetic anisotropy constant, Kb-a |
0.01 MJ/m3 (= 0.01 meV/cell) |
Magnetic easy axis |
c |
Magnetic hardness parameter, κ |
0.54 |
index | species | w | x | y | z | m (μB) | Esoc100 (meV) | Esoc001 (meV) |
---|---|---|---|---|---|---|---|---|
1 | N | 2q | 0.000000 | 0.000000 | 0.175800 | 0.02 | . | . |
2 | N | 2q | 0.000000 | 0.000000 | 0.824200 | 0.02 | . | . |
3 | Co | 2q | 0.000000 | 0.000000 | 0.348310 | 1.29 | . | . |
4 | Co | 2q | 0.000000 | 0.000000 | 0.651690 | 1.29 | . | . |
5 | Co | 2s | 0.500000 | 0.000000 | 0.823130 | 0.93 | . | . |
6 | Co | 2s | 0.500000 | 0.000000 | 0.176870 | 0.93 | . | . |
7 | Co | 1g | 0.000000 | 0.500000 | 0.500000 | 1.60 | . | . |
8 | Co | 1d | 0.500000 | 0.000000 | 0.500000 | 1.58 | . | . |
9 | Fe | 2r | 0.000000 | 0.500000 | 0.176840 | 1.79 | . | . |
10 | Fe | 2r | 0.000000 | 0.500000 | 0.823160 | 1.79 | . | . |
11 | Fe | 1f | 0.500000 | 0.500000 | 0.000000 | 2.72 | . | . |
12 | Fe | 2t | 0.500000 | 0.500000 | 0.650220 | 2.60 | . | . |
13 | Fe | 2t | 0.500000 | 0.500000 | 0.349780 | 2.60 | . | . |
14 | Fe | 1a | 0.000000 | 0.000000 | 0.000000 | 1.99 | . | . |
site i | site j | distance (Å) | Jij (meV) | ||||
---|---|---|---|---|---|---|---|
1 | N | 2q | 2 | N | 2q | 3.81 | . |
1 | N | 2q | 3 | Co | 2q | 1.87 | . |
1 | N | 2q | 4 | Co | 2q | 5.16 | . |
1 | N | 2q | 5 | Co | 2s | 4.24 | . |
1 | N | 2q | 6 | Co | 2s | 1.84 | . |
1 | N | 2q | 7 | Co | 1g | 3.98 | . |
1 | N | 2q | 8 | Co | 1d | 3.97 | . |
1 | N | 2q | 9 | Fe | 2r | 1.87 | . |
1 | N | 2q | 10 | Fe | 2r | 4.25 | . |
1 | N | 2q | 11 | Fe | 1f | 3.24 | . |
1 | N | 2q | 12 | Fe | 2t | 5.77 | . |
1 | N | 2q | 13 | Fe | 2t | 3.23 | . |
1 | N | 2q | 14 | Fe | 1a | 1.90 | . |
2 | N | 2q | 3 | Co | 2q | 5.16 | . |
2 | N | 2q | 4 | Co | 2q | 1.87 | . |
2 | N | 2q | 5 | Co | 2s | 1.84 | . |
2 | N | 2q | 6 | Co | 2s | 4.24 | . |
2 | N | 2q | 7 | Co | 1g | 3.98 | . |
2 | N | 2q | 8 | Co | 1d | 3.97 | . |
2 | N | 2q | 9 | Fe | 2r | 4.25 | . |
2 | N | 2q | 10 | Fe | 2r | 1.87 | . |
2 | N | 2q | 11 | Fe | 1f | 3.24 | . |
2 | N | 2q | 12 | Fe | 2t | 3.23 | . |
2 | N | 2q | 13 | Fe | 2t | 5.77 | . |
2 | N | 2q | 14 | Fe | 1a | 1.90 | . |
3 | Co | 2q | 4 | Co | 2q | 3.29 | . |
3 | Co | 2q | 5 | Co | 2s | 5.46 | . |
3 | Co | 2q | 6 | Co | 2s | 2.62 | . |
3 | Co | 2q | 7 | Co | 1g | 2.49 | . |
3 | Co | 2q | 8 | Co | 1d | 2.47 | . |
3 | Co | 2q | 9 | Fe | 2r | 2.63 | . |
3 | Co | 2q | 10 | Fe | 2r | 5.47 | . |
3 | Co | 2q | 11 | Fe | 1f | 4.60 | . |
3 | Co | 2q | 12 | Fe | 2t | 4.19 | . |
3 | Co | 2q | 13 | Fe | 2t | 2.62 | . |
3 | Co | 2q | 14 | Fe | 1a | 3.77 | . |
4 | Co | 2q | 5 | Co | 2s | 2.62 | . |
4 | Co | 2q | 6 | Co | 2s | 5.46 | . |
4 | Co | 2q | 7 | Co | 1g | 2.49 | . |
4 | Co | 2q | 8 | Co | 1d | 2.47 | . |
4 | Co | 2q | 9 | Fe | 2r | 5.47 | . |
4 | Co | 2q | 10 | Fe | 2r | 2.63 | . |
4 | Co | 2q | 11 | Fe | 1f | 4.60 | . |
4 | Co | 2q | 12 | Fe | 2t | 2.62 | . |
4 | Co | 2q | 13 | Fe | 2t | 4.19 | . |
4 | Co | 2q | 14 | Fe | 1a | 3.77 | . |
5 | Co | 2s | 6 | Co | 2s | 3.83 | . |
5 | Co | 2s | 7 | Co | 1g | 4.37 | . |
5 | Co | 2s | 8 | Co | 1d | 3.50 | . |
5 | Co | 2s | 9 | Fe | 2r | 4.64 | . |
5 | Co | 2s | 10 | Fe | 2r | 2.62 | . |
5 | Co | 2s | 11 | Fe | 1f | 2.67 | . |
5 | Co | 2s | 12 | Fe | 2t | 2.64 | . |
5 | Co | 2s | 13 | Fe | 2t | 5.46 | . |
5 | Co | 2s | 14 | Fe | 1a | 2.66 | . |
6 | Co | 2s | 7 | Co | 1g | 4.37 | . |
6 | Co | 2s | 8 | Co | 1d | 3.50 | . |
6 | Co | 2s | 9 | Fe | 2r | 2.62 | . |
6 | Co | 2s | 10 | Fe | 2r | 4.64 | . |
6 | Co | 2s | 11 | Fe | 1f | 2.67 | . |
6 | Co | 2s | 12 | Fe | 2t | 5.46 | . |
6 | Co | 2s | 13 | Fe | 2t | 2.64 | . |
6 | Co | 2s | 14 | Fe | 1a | 2.66 | . |
7 | Co | 1g | 8 | Co | 1d | 2.62 | . |
7 | Co | 1g | 9 | Fe | 2r | 3.50 | . |
7 | Co | 1g | 10 | Fe | 2r | 3.50 | . |
7 | Co | 1g | 11 | Fe | 1f | 5.72 | . |
7 | Co | 1g | 12 | Fe | 2t | 2.46 | . |
7 | Co | 1g | 13 | Fe | 2t | 2.46 | . |
7 | Co | 1g | 14 | Fe | 1a | 5.73 | . |
8 | Co | 1d | 9 | Fe | 2r | 4.37 | . |
8 | Co | 1d | 10 | Fe | 2r | 4.37 | . |
8 | Co | 1d | 11 | Fe | 1f | 5.73 | . |
8 | Co | 1d | 12 | Fe | 2t | 2.48 | . |
8 | Co | 1d | 13 | Fe | 2t | 2.48 | . |
8 | Co | 1d | 14 | Fe | 1a | 5.72 | . |
9 | Fe | 2r | 10 | Fe | 2r | 3.83 | . |
9 | Fe | 2r | 11 | Fe | 1f | 2.66 | . |
9 | Fe | 2r | 12 | Fe | 2t | 5.45 | . |
9 | Fe | 2r | 13 | Fe | 2t | 2.63 | . |
9 | Fe | 2r | 14 | Fe | 1a | 2.67 | . |
10 | Fe | 2r | 11 | Fe | 1f | 2.66 | . |
10 | Fe | 2r | 12 | Fe | 2t | 2.63 | . |
10 | Fe | 2r | 13 | Fe | 2t | 5.45 | . |
10 | Fe | 2r | 14 | Fe | 1a | 2.67 | . |
11 | Fe | 1f | 12 | Fe | 2t | 3.79 | . |
11 | Fe | 1f | 13 | Fe | 2t | 3.79 | . |
11 | Fe | 1f | 14 | Fe | 1a | 2.62 | . |
12 | Fe | 2t | 13 | Fe | 2t | 3.25 | . |
12 | Fe | 2t | 14 | Fe | 1a | 4.61 | . |
13 | Fe | 2t | 14 | Fe | 1a | 4.61 | . |
DFT calculations |
|
LMTO-GF calculations |
|
References |
Phys. Rev. B 94, 224424 (2016). DOI: 10.1103/PhysRevB.94.224424 |