Crystal system |
tetragonal |
Space group number |
99 |
Hermann-Mauguin |
P4mm |
Hall |
P 4 -2 |
Point group |
4mm |
Normalized formula |
FeCo5N |
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 |
11 |
Structure search |
AGA search |
a (Å) |
3.6974 |
b (Å) |
3.6974 |
c (Å) |
10.8067 |
α (deg.) |
90.000 |
β (deg.) |
90.000 |
γ (deg.) |
90.000 |
Volume (Å3) |
147.736 |
Density (g/cm3) |
8.194 |
DFT calculations (details) | |
---|---|
Formation energy (vs. elemental phases) |
14.8 meV/atom |
Formation energy above hull |
52.8 meV/atom |
Compounds with the same formula: FeCo5N |
5 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 |
20.85 μB/cell |
Averaged magnetic moment |
1.49 μB/atom |
Magnetic polarization, Js = μ0Ms |
1.64 T (= 1305.1 emu/cm3) |
LMTO-GF calculations (details) | |
---|---|
Curie temperature, TC |
|
DFT calculations (details) | |
---|---|
Magnetic anisotropy constant, Ka-c |
0.53 MJ/m3 (= 0.49 meV/cell) |
Magnetic easy axis |
c |
Magnetic hardness parameter, κ |
0.50 |
index | species | w | x | y | z | m (μB) | Esoc100 (meV) | Esoc001 (meV) |
---|---|---|---|---|---|---|---|---|
1 | N | 1a | 0.000000 | 0.000000 | 0.000000 | 0.09 | . | . |
2 | N | 1a | 0.000000 | 0.000000 | 0.351260 | 0.10 | . | . |
3 | Co | 2c | 0.500000 | 0.000000 | 0.004840 | 1.27 | . | . |
4 | Co | 2c | 0.000000 | 0.500000 | 0.004840 | 1.27 | . | . |
5 | Co | 2c | 0.500000 | 0.000000 | 0.680530 | 1.66 | . | . |
6 | Co | 2c | 0.000000 | 0.500000 | 0.680530 | 1.66 | . | . |
7 | Co | 1b | 0.500000 | 0.500000 | 0.827660 | 1.80 | . | . |
8 | Co | 1a | 0.000000 | 0.000000 | 0.175260 | 1.39 | . | . |
9 | Co | 2c | 0.500000 | 0.000000 | 0.346240 | 1.26 | . | . |
10 | Co | 2c | 0.000000 | 0.500000 | 0.346240 | 1.26 | . | . |
11 | Co | 1a | 0.000000 | 0.000000 | 0.522150 | 1.37 | . | . |
12 | Co | 1a | 0.000000 | 0.000000 | 0.827550 | 1.42 | . | . |
13 | Fe | 1b | 0.500000 | 0.500000 | 0.175490 | 3.08 | . | . |
14 | Fe | 1b | 0.500000 | 0.500000 | 0.525540 | 2.93 | . | . |
site i | site j | distance (Å) | Jij (meV) | ||||
---|---|---|---|---|---|---|---|
1 | N | 1a | 2 | N | 1a | 3.80 | . |
1 | N | 1a | 3 | Co | 2c | 1.85 | . |
1 | N | 1a | 4 | Co | 2c | 1.85 | . |
1 | N | 1a | 5 | Co | 2c | 3.92 | . |
1 | N | 1a | 6 | Co | 2c | 3.92 | . |
1 | N | 1a | 7 | Co | 1b | 3.21 | . |
1 | N | 1a | 8 | Co | 1a | 1.89 | . |
1 | N | 1a | 9 | Co | 2c | 4.17 | . |
1 | N | 1a | 10 | Co | 2c | 4.17 | . |
1 | N | 1a | 11 | Co | 1a | 5.16 | . |
1 | N | 1a | 12 | Co | 1a | 1.86 | . |
1 | N | 1a | 13 | Fe | 1b | 3.23 | . |
1 | N | 1a | 14 | Fe | 1b | 5.76 | . |
2 | N | 1a | 3 | Co | 2c | 4.18 | . |
2 | N | 1a | 4 | Co | 2c | 4.18 | . |
2 | N | 1a | 5 | Co | 2c | 4.01 | . |
2 | N | 1a | 6 | Co | 2c | 4.01 | . |
2 | N | 1a | 7 | Co | 1b | 5.77 | . |
2 | N | 1a | 8 | Co | 1a | 1.90 | . |
2 | N | 1a | 9 | Co | 2c | 1.85 | . |
2 | N | 1a | 10 | Co | 2c | 1.85 | . |
2 | N | 1a | 11 | Co | 1a | 1.85 | . |
2 | N | 1a | 12 | Co | 1a | 5.15 | . |
2 | N | 1a | 13 | Fe | 1b | 3.23 | . |
2 | N | 1a | 14 | Fe | 1b | 3.22 | . |
3 | Co | 2c | 4 | Co | 2c | 2.61 | . |
3 | Co | 2c | 5 | Co | 2c | 3.50 | . |
3 | Co | 2c | 6 | Co | 2c | 4.37 | . |
3 | Co | 2c | 7 | Co | 1b | 2.66 | . |
3 | Co | 2c | 8 | Co | 1a | 2.61 | . |
3 | Co | 2c | 9 | Co | 2c | 3.69 | . |
3 | Co | 2c | 10 | Co | 2c | 4.52 | . |
3 | Co | 2c | 11 | Co | 1a | 5.53 | . |
3 | Co | 2c | 12 | Co | 1a | 2.66 | . |
3 | Co | 2c | 13 | Fe | 1b | 2.61 | . |
3 | Co | 2c | 14 | Fe | 1b | 5.50 | . |
4 | Co | 2c | 5 | Co | 2c | 4.37 | . |
4 | Co | 2c | 6 | Co | 2c | 3.50 | . |
4 | Co | 2c | 7 | Co | 1b | 2.66 | . |
4 | Co | 2c | 8 | Co | 1a | 2.61 | . |
4 | Co | 2c | 9 | Co | 2c | 4.52 | . |
4 | Co | 2c | 10 | Co | 2c | 3.69 | . |
4 | Co | 2c | 11 | Co | 1a | 5.53 | . |
4 | Co | 2c | 12 | Co | 1a | 2.66 | . |
4 | Co | 2c | 13 | Fe | 1b | 2.61 | . |
4 | Co | 2c | 14 | Fe | 1b | 5.50 | . |
5 | Co | 2c | 6 | Co | 2c | 2.61 | . |
5 | Co | 2c | 7 | Co | 1b | 2.44 | . |
5 | Co | 2c | 8 | Co | 1a | 5.66 | . |
5 | Co | 2c | 9 | Co | 2c | 3.61 | . |
5 | Co | 2c | 10 | Co | 2c | 4.46 | . |
5 | Co | 2c | 11 | Co | 1a | 2.52 | . |
5 | Co | 2c | 12 | Co | 1a | 2.44 | . |
5 | Co | 2c | 13 | Fe | 1b | 5.66 | . |
5 | Co | 2c | 14 | Fe | 1b | 2.49 | . |
6 | Co | 2c | 7 | Co | 1b | 2.44 | . |
6 | Co | 2c | 8 | Co | 1a | 5.66 | . |
6 | Co | 2c | 9 | Co | 2c | 4.46 | . |
6 | Co | 2c | 10 | Co | 2c | 3.61 | . |
6 | Co | 2c | 11 | Co | 1a | 2.52 | . |
6 | Co | 2c | 12 | Co | 1a | 2.44 | . |
6 | Co | 2c | 13 | Fe | 1b | 5.66 | . |
6 | Co | 2c | 14 | Fe | 1b | 2.49 | . |
7 | Co | 1b | 8 | Co | 1a | 4.58 | . |
7 | Co | 1b | 9 | Co | 2c | 5.52 | . |
7 | Co | 1b | 10 | Co | 2c | 5.52 | . |
7 | Co | 1b | 11 | Co | 1a | 4.21 | . |
7 | Co | 1b | 12 | Co | 1a | 2.61 | . |
7 | Co | 1b | 13 | Fe | 1b | 3.76 | . |
7 | Co | 1b | 14 | Fe | 1b | 3.26 | . |
8 | Co | 1a | 9 | Co | 2c | 2.61 | . |
8 | Co | 1a | 10 | Co | 2c | 2.61 | . |
8 | Co | 1a | 11 | Co | 1a | 3.75 | . |
8 | Co | 1a | 12 | Co | 1a | 3.76 | . |
8 | Co | 1a | 13 | Fe | 1b | 2.61 | . |
8 | Co | 1a | 14 | Fe | 1b | 4.60 | . |
9 | Co | 2c | 10 | Co | 2c | 2.61 | . |
9 | Co | 2c | 11 | Co | 1a | 2.65 | . |
9 | Co | 2c | 12 | Co | 1a | 5.52 | . |
9 | Co | 2c | 13 | Fe | 1b | 2.61 | . |
9 | Co | 2c | 14 | Fe | 1b | 2.68 | . |
10 | Co | 2c | 11 | Co | 1a | 2.65 | . |
10 | Co | 2c | 12 | Co | 1a | 5.52 | . |
10 | Co | 2c | 13 | Fe | 1b | 2.61 | . |
10 | Co | 2c | 14 | Fe | 1b | 2.68 | . |
11 | Co | 1a | 12 | Co | 1a | 3.30 | . |
11 | Co | 1a | 13 | Fe | 1b | 4.57 | . |
11 | Co | 1a | 14 | Fe | 1b | 2.61 | . |
12 | Co | 1a | 13 | Fe | 1b | 4.58 | . |
12 | Co | 1a | 14 | Fe | 1b | 4.18 | . |
13 | Fe | 1b | 14 | Fe | 1b | 3.78 | . |
DFT calculations |
|
LMTO-GF calculations |
|
References |
Phys. Rev. B 94, 224424 (2016). DOI: 10.1103/PhysRevB.94.224424 |