Crystal system |
tetragonal |
Space group number |
123 |
Hermann-Mauguin |
P4/mmm |
Hall |
-P 4 2 |
Point group |
4/mmm |
Normalized formula |
Fe7CoN2 |
The number of formula units per unit cell |
1 |
The total number of atoms per unit cell |
10 |
The number of inequivalent sites per unit cell |
6 |
Structure search |
AGA search |
a (Å) |
3.7900 |
b (Å) |
3.7900 |
c (Å) |
7.5247 |
α (deg.) |
90.000 |
β (deg.) |
90.000 |
γ (deg.) |
90.000 |
Volume (Å3) |
108.085 |
Density (g/cm3) |
7.341 |
DFT calculations (details) | |
---|---|
Formation energy (vs. elemental phases) |
-36.5 meV/atom |
Formation energy above hull |
37.4 meV/atom |
Compounds with the same formula: Fe7CoN2 |
8 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 |
18.67 μB/cell |
Averaged magnetic moment |
1.87 μB/atom |
Magnetic polarization, Js = μ0Ms |
2.01 T (= 1599.5 emu/cm3) |
LMTO-GF calculations (details) | |
---|---|
Curie temperature, TC |
|
DFT calculations (details) | |
---|---|
Magnetic anisotropy constant, Ka-c |
0.85 MJ/m3 (= 0.58 meV/cell) |
Magnetic easy axis |
c |
Magnetic hardness parameter, κ |
0.52 |
index | species | w | x | y | z | m (μB) | Esoc100 (meV) | Esoc001 (meV) |
---|---|---|---|---|---|---|---|---|
1 | N | 2g | 0.000000 | 0.000000 | 0.751970 | 0.05 | . | . |
2 | N | 2g | 0.000000 | 0.000000 | 0.248030 | 0.05 | . | . |
3 | Co | 1a | 0.000000 | 0.000000 | 0.000000 | 1.24 | . | . |
4 | Fe | 1c | 0.500000 | 0.500000 | 0.000000 | 2.72 | . | . |
5 | Fe | 4i | 0.000000 | 0.500000 | 0.244280 | 2.12 | . | . |
6 | Fe | 4i | 0.000000 | 0.500000 | 0.755720 | 2.12 | . | . |
7 | Fe | 4i | 0.500000 | 0.000000 | 0.244280 | 2.12 | . | . |
8 | Fe | 4i | 0.500000 | 0.000000 | 0.755720 | 2.12 | . | . |
9 | Fe | 1b | 0.000000 | 0.000000 | 0.500000 | 2.15 | . | . |
10 | Fe | 1d | 0.500000 | 0.500000 | 0.500000 | 2.73 | . | . |
site i | site j | distance (Å) | Jij (meV) | ||||
---|---|---|---|---|---|---|---|
1 | N | 2g | 2 | N | 2g | 3.73 | . |
1 | N | 2g | 3 | Co | 1a | 1.87 | . |
1 | N | 2g | 4 | Fe | 1c | 3.27 | . |
1 | N | 2g | 5 | Fe | 4i | 4.16 | . |
1 | N | 2g | 6 | Fe | 4i | 1.90 | . |
1 | N | 2g | 7 | Fe | 4i | 4.16 | . |
1 | N | 2g | 8 | Fe | 4i | 1.90 | . |
1 | N | 2g | 9 | Fe | 1b | 1.90 | . |
1 | N | 2g | 10 | Fe | 1d | 3.28 | . |
2 | N | 2g | 3 | Co | 1a | 1.87 | . |
2 | N | 2g | 4 | Fe | 1c | 3.27 | . |
2 | N | 2g | 5 | Fe | 4i | 1.90 | . |
2 | N | 2g | 6 | Fe | 4i | 4.16 | . |
2 | N | 2g | 7 | Fe | 4i | 1.90 | . |
2 | N | 2g | 8 | Fe | 4i | 4.16 | . |
2 | N | 2g | 9 | Fe | 1b | 1.90 | . |
2 | N | 2g | 10 | Fe | 1d | 3.28 | . |
3 | Co | 1a | 4 | Fe | 1c | 2.68 | . |
3 | Co | 1a | 5 | Fe | 4i | 2.64 | . |
3 | Co | 1a | 6 | Fe | 4i | 2.64 | . |
3 | Co | 1a | 7 | Fe | 4i | 2.64 | . |
3 | Co | 1a | 8 | Fe | 4i | 2.64 | . |
3 | Co | 1a | 9 | Fe | 1b | 3.76 | . |
3 | Co | 1a | 10 | Fe | 1d | 4.62 | . |
4 | Fe | 1c | 5 | Fe | 4i | 2.64 | . |
4 | Fe | 1c | 6 | Fe | 4i | 2.64 | . |
4 | Fe | 1c | 7 | Fe | 4i | 2.64 | . |
4 | Fe | 1c | 8 | Fe | 4i | 2.64 | . |
4 | Fe | 1c | 9 | Fe | 1b | 4.62 | . |
4 | Fe | 1c | 10 | Fe | 1d | 3.76 | . |
5 | Fe | 4i | 6 | Fe | 4i | 3.68 | . |
5 | Fe | 4i | 7 | Fe | 4i | 2.68 | . |
5 | Fe | 4i | 8 | Fe | 4i | 4.55 | . |
5 | Fe | 4i | 9 | Fe | 1b | 2.70 | . |
5 | Fe | 4i | 10 | Fe | 1d | 2.70 | . |
6 | Fe | 4i | 7 | Fe | 4i | 4.55 | . |
6 | Fe | 4i | 8 | Fe | 4i | 2.68 | . |
6 | Fe | 4i | 9 | Fe | 1b | 2.70 | . |
6 | Fe | 4i | 10 | Fe | 1d | 2.70 | . |
7 | Fe | 4i | 8 | Fe | 4i | 3.68 | . |
7 | Fe | 4i | 9 | Fe | 1b | 2.70 | . |
7 | Fe | 4i | 10 | Fe | 1d | 2.70 | . |
8 | Fe | 4i | 9 | Fe | 1b | 2.70 | . |
8 | Fe | 4i | 10 | Fe | 1d | 2.70 | . |
9 | Fe | 1b | 10 | Fe | 1d | 2.68 | . |
DFT calculations |
|
LMTO-GF calculations |
|
References |
Phys. Rev. B 94, 224424 (2016). DOI: 10.1103/PhysRevB.94.224424 |