Crystal system |
orthorhombic |
Space group number |
38 |
Hermann-Mauguin |
Amm2 |
Hall |
A 2 -2 |
Point group |
mm2 |
Normalized formula |
Fe4Co3N |
The number of formula units per unit cell |
2 |
The total number of atoms per unit cell |
16 |
The number of inequivalent sites per unit cell |
16 |
Structure search |
AGA search |
a (Å) |
3.8191 |
b (Å) |
3.8252 |
c (Å) |
12.0240 |
α (deg.) |
90.000 |
β (deg.) |
99.076 |
γ (deg.) |
90.000 |
Volume (Å3) |
173.456 |
Density (g/cm3) |
7.930 |
DFT calculations (details) | |
---|---|
Formation energy (vs. elemental phases) |
-17.1 meV/atom |
Formation energy above hull |
67.4 meV/atom |
Compounds with the same formula: Fe4Co3N |
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 |
28.88 μB/cell |
Averaged magnetic moment |
1.80 μB/atom |
Magnetic polarization, Js = μ0Ms |
1.94 T (= 1543.8 emu/cm3) |
LMTO-GF calculations (details) | |
---|---|
Curie temperature, TC |
|
DFT calculations (details) | |
---|---|
Magnetic anisotropy constant, Ka-c |
1.51 MJ/m3 (= 1.63 meV/cell) |
Magnetic anisotropy constant, Kb-c |
1.52 MJ/m3 (= 1.64 meV/cell) |
Magnetic anisotropy constant, Kb-a |
0.01 MJ/m3 (= 0.01 meV/cell) |
Magnetic easy axis |
c |
Magnetic hardness parameter, κ |
0.71 |
index | species | w | x | y | z | m (μB) | Esoc100 (meV) | Esoc001 (meV) |
---|---|---|---|---|---|---|---|---|
1 | N | 1a | 0.000000 | 0.000000 | 0.000000 | 0.02 | . | . |
2 | N | 1a | 0.844100 | 0.000000 | 0.688750 | 0.03 | . | . |
3 | Co | 1a | 0.203410 | 0.000000 | 0.405400 | 1.68 | . | . |
4 | Co | 1b | 0.703430 | 0.500000 | 0.405120 | 1.71 | . | . |
5 | Co | 1a | 0.766330 | 0.000000 | 0.532190 | 1.36 | . | . |
6 | Co | 1b | 0.575400 | 0.500000 | 0.150260 | 1.72 | . | . |
7 | Co | 1a | 0.917950 | 0.000000 | 0.844540 | 1.06 | . | . |
8 | Co | 1a | 0.079110 | 0.000000 | 0.156860 | 1.33 | . | . |
9 | Fe | 1b | 0.420090 | 0.500000 | 0.842800 | 2.74 | . | . |
10 | Fe | 1b | 0.270290 | 0.500000 | 0.539240 | 2.61 | . | . |
11 | Fe | 1b | 0.139890 | 0.500000 | 0.278470 | 2.53 | . | . |
12 | Fe | 1a | 0.500830 | 0.000000 | 0.001660 | 2.10 | . | . |
13 | Fe | 1a | 0.344340 | 0.000000 | 0.689600 | 2.01 | . | . |
14 | Fe | 1b | 0.001930 | 0.500000 | 0.001490 | 2.11 | . | . |
15 | Fe | 1a | 0.640000 | 0.000000 | 0.278560 | 2.50 | . | . |
16 | Fe | 1b | 0.844930 | 0.500000 | 0.689600 | 2.02 | . | . |
site i | site j | distance (Å) | Jij (meV) | ||||
---|---|---|---|---|---|---|---|
1 | N | 1a | 2 | N | 1a | 3.70 | . |
1 | N | 1a | 3 | Co | 1a | 4.81 | . |
1 | N | 1a | 4 | Co | 1b | 5.51 | . |
1 | N | 1a | 5 | Co | 1a | 5.55 | . |
1 | N | 1a | 6 | Co | 1b | 3.24 | . |
1 | N | 1a | 7 | Co | 1a | 1.85 | . |
1 | N | 1a | 8 | Co | 1a | 1.86 | . |
1 | N | 1a | 9 | Fe | 1b | 3.28 | . |
1 | N | 1a | 10 | Fe | 1b | 6.10 | . |
1 | N | 1a | 11 | Fe | 1b | 3.82 | . |
1 | N | 1a | 12 | Fe | 1a | 1.91 | . |
1 | N | 1a | 13 | Fe | 1a | 4.15 | . |
1 | N | 1a | 14 | Fe | 1b | 1.91 | . |
1 | N | 1a | 15 | Fe | 1a | 3.82 | . |
1 | N | 1a | 16 | Fe | 1b | 4.15 | . |
2 | N | 1a | 3 | Co | 1a | 3.87 | . |
2 | N | 1a | 4 | Co | 1b | 3.87 | . |
2 | N | 1a | 5 | Co | 1a | 1.86 | . |
2 | N | 1a | 6 | Co | 1b | 6.11 | . |
2 | N | 1a | 7 | Co | 1a | 1.85 | . |
2 | N | 1a | 8 | Co | 1a | 5.56 | . |
2 | N | 1a | 9 | Fe | 1b | 3.26 | . |
2 | N | 1a | 10 | Fe | 1b | 3.23 | . |
2 | N | 1a | 11 | Fe | 1b | 5.57 | . |
2 | N | 1a | 12 | Fe | 1a | 4.17 | . |
2 | N | 1a | 13 | Fe | 1a | 1.91 | . |
2 | N | 1a | 14 | Fe | 1b | 4.18 | . |
2 | N | 1a | 15 | Fe | 1a | 4.87 | . |
2 | N | 1a | 16 | Fe | 1b | 1.91 | . |
3 | Co | 1a | 4 | Co | 1b | 2.70 | . |
3 | Co | 1a | 5 | Co | 1a | 2.43 | . |
3 | Co | 1a | 6 | Co | 1b | 4.06 | . |
3 | Co | 1a | 7 | Co | 1a | 5.55 | . |
3 | Co | 1a | 8 | Co | 1a | 2.95 | . |
3 | Co | 1a | 9 | Fe | 1b | 5.53 | . |
3 | Co | 1a | 10 | Fe | 1b | 2.49 | . |
3 | Co | 1a | 11 | Fe | 1b | 2.44 | . |
3 | Co | 1a | 12 | Fe | 1a | 5.16 | . |
3 | Co | 1a | 13 | Fe | 1a | 3.37 | . |
3 | Co | 1a | 14 | Fe | 1b | 5.16 | . |
3 | Co | 1a | 15 | Fe | 1a | 2.43 | . |
3 | Co | 1a | 16 | Fe | 1b | 4.32 | . |
4 | Co | 1b | 5 | Co | 1a | 2.44 | . |
4 | Co | 1b | 6 | Co | 1b | 3.03 | . |
4 | Co | 1b | 7 | Co | 1a | 5.56 | . |
4 | Co | 1b | 8 | Co | 1a | 4.00 | . |
4 | Co | 1b | 9 | Fe | 1b | 5.54 | . |
4 | Co | 1b | 10 | Fe | 1b | 2.49 | . |
4 | Co | 1b | 11 | Fe | 1b | 2.43 | . |
4 | Co | 1b | 12 | Fe | 1a | 5.16 | . |
4 | Co | 1b | 13 | Fe | 1a | 4.33 | . |
4 | Co | 1b | 14 | Fe | 1b | 5.16 | . |
4 | Co | 1b | 15 | Fe | 1a | 2.43 | . |
4 | Co | 1b | 16 | Fe | 1b | 3.38 | . |
5 | Co | 1a | 6 | Co | 1b | 4.92 | . |
5 | Co | 1a | 7 | Co | 1a | 3.71 | . |
5 | Co | 1a | 8 | Co | 1a | 4.85 | . |
5 | Co | 1a | 9 | Fe | 1b | 4.57 | . |
5 | Co | 1a | 10 | Fe | 1b | 2.70 | . |
5 | Co | 1a | 11 | Fe | 1b | 4.05 | . |
5 | Co | 1a | 12 | Fe | 1a | 5.89 | . |
5 | Co | 1a | 13 | Fe | 1a | 2.67 | . |
5 | Co | 1a | 14 | Fe | 1b | 5.89 | . |
5 | Co | 1a | 15 | Fe | 1a | 3.01 | . |
5 | Co | 1a | 16 | Fe | 1b | 2.67 | . |
6 | Co | 1b | 7 | Co | 1a | 4.52 | . |
6 | Co | 1b | 8 | Co | 1a | 2.70 | . |
6 | Co | 1b | 9 | Fe | 1b | 3.65 | . |
6 | Co | 1b | 10 | Fe | 1b | 5.00 | . |
6 | Co | 1b | 11 | Fe | 1b | 2.44 | . |
6 | Co | 1b | 12 | Fe | 1a | 2.60 | . |
6 | Co | 1b | 13 | Fe | 1a | 5.79 | . |
6 | Co | 1b | 14 | Fe | 1b | 2.60 | . |
6 | Co | 1b | 15 | Fe | 1a | 2.45 | . |
6 | Co | 1b | 16 | Fe | 1b | 5.79 | . |
7 | Co | 1a | 8 | Co | 1a | 3.71 | . |
7 | Co | 1a | 9 | Fe | 1b | 2.69 | . |
7 | Co | 1a | 10 | Fe | 1b | 4.52 | . |
7 | Co | 1a | 11 | Fe | 1b | 5.50 | . |
7 | Co | 1a | 12 | Fe | 1a | 2.66 | . |
7 | Co | 1a | 13 | Fe | 1a | 2.64 | . |
7 | Co | 1a | 14 | Fe | 1b | 2.67 | . |
7 | Co | 1a | 15 | Fe | 1a | 5.49 | . |
7 | Co | 1a | 16 | Fe | 1b | 2.65 | . |
8 | Co | 1a | 9 | Fe | 1b | 4.60 | . |
8 | Co | 1a | 10 | Fe | 1b | 4.93 | . |
8 | Co | 1a | 11 | Fe | 1b | 2.40 | . |
8 | Co | 1a | 12 | Fe | 1a | 2.65 | . |
8 | Co | 1a | 13 | Fe | 1a | 5.86 | . |
8 | Co | 1a | 14 | Fe | 1b | 2.66 | . |
8 | Co | 1a | 15 | Fe | 1a | 2.39 | . |
8 | Co | 1a | 16 | Fe | 1b | 5.87 | . |
9 | Fe | 1b | 10 | Fe | 1b | 3.60 | . |
9 | Fe | 1b | 11 | Fe | 1b | 5.51 | . |
9 | Fe | 1b | 12 | Fe | 1a | 2.69 | . |
9 | Fe | 1b | 13 | Fe | 1a | 2.64 | . |
9 | Fe | 1b | 14 | Fe | 1b | 2.67 | . |
9 | Fe | 1b | 15 | Fe | 1a | 5.52 | . |
9 | Fe | 1b | 16 | Fe | 1b | 2.63 | . |
10 | Fe | 1b | 11 | Fe | 1b | 3.10 | . |
10 | Fe | 1b | 12 | Fe | 1a | 5.81 | . |
10 | Fe | 1b | 13 | Fe | 1a | 2.62 | . |
10 | Fe | 1b | 14 | Fe | 1b | 5.81 | . |
10 | Fe | 1b | 15 | Fe | 1a | 4.11 | . |
10 | Fe | 1b | 16 | Fe | 1b | 2.61 | . |
11 | Fe | 1b | 12 | Fe | 1a | 4.25 | . |
11 | Fe | 1b | 13 | Fe | 1a | 5.24 | . |
11 | Fe | 1b | 14 | Fe | 1b | 3.29 | . |
11 | Fe | 1b | 15 | Fe | 1a | 2.70 | . |
11 | Fe | 1b | 16 | Fe | 1b | 5.24 | . |
12 | Fe | 1a | 13 | Fe | 1a | 3.71 | . |
12 | Fe | 1a | 14 | Fe | 1b | 2.70 | . |
12 | Fe | 1a | 15 | Fe | 1a | 3.29 | . |
12 | Fe | 1a | 16 | Fe | 1b | 4.58 | . |
13 | Fe | 1a | 14 | Fe | 1b | 4.58 | . |
13 | Fe | 1a | 15 | Fe | 1a | 5.24 | . |
13 | Fe | 1a | 16 | Fe | 1b | 2.70 | . |
14 | Fe | 1b | 15 | Fe | 1a | 4.26 | . |
14 | Fe | 1b | 16 | Fe | 1b | 3.70 | . |
15 | Fe | 1a | 16 | Fe | 1b | 5.24 | . |
DFT calculations |
|
LMTO-GF calculations |
|
References |
Phys. Rev. B 94, 224424 (2016). DOI: 10.1103/PhysRevB.94.224424 |