Crystal system |
tetragonal |
Space group number |
107 |
Hermann-Mauguin |
I4mm |
Hall |
I 4 -2 |
Point group |
4mm |
Normalized formula |
Fe7CoN2 |
The number of formula units per unit cell |
2 |
The total number of atoms per unit cell |
20 |
The number of inequivalent sites per unit cell |
8 |
Structure search |
AGA search |
a (Å) |
3.7820 |
b (Å) |
3.7820 |
c (Å) |
14.9298 |
α (deg.) |
90.000 |
β (deg.) |
90.000 |
γ (deg.) |
90.000 |
Volume (Å3) |
213.551 |
Density (g/cm3) |
7.432 |
DFT calculations (details) | |
---|---|
Formation energy (vs. elemental phases) |
-31.5 meV/atom |
Formation energy above hull |
42.5 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 |
36.61 μB/cell |
Averaged magnetic moment |
1.83 μB/atom |
Magnetic polarization, Js = μ0Ms |
2.00 T (= 1591.5 emu/cm3) |
LMTO-GF calculations (details) | |
---|---|
Curie temperature, TC |
|
DFT calculations (details) | |
---|---|
Magnetic anisotropy constant, Ka-c |
0.88 MJ/m3 (= 1.17 meV/cell) |
Magnetic easy axis |
c |
Magnetic hardness parameter, κ |
0.53 |
index | species | w | x | y | z | m (μB) | Esoc100 (meV) | Esoc001 (meV) |
---|---|---|---|---|---|---|---|---|
1 | N | 2a | 0.000000 | 0.000000 | 0.000000 | 0.02 | . | . |
2 | N | 2a | 0.500000 | 0.500000 | 0.500000 | 0.02 | . | . |
3 | N | 2a | 0.000000 | 0.000000 | 0.253930 | 0.04 | . | . |
4 | N | 2a | 0.500000 | 0.500000 | 0.753930 | 0.04 | . | . |
5 | Co | 2a | 0.000000 | 0.000000 | 0.381620 | 1.60 | . | . |
6 | Co | 2a | 0.500000 | 0.500000 | 0.881620 | 1.60 | . | . |
7 | Fe | 4b | 0.000000 | 0.500000 | 0.255340 | 2.02 | . | . |
8 | Fe | 4b | 0.500000 | 0.000000 | 0.255340 | 2.02 | . | . |
9 | Fe | 4b | 0.500000 | 0.000000 | 0.755340 | 2.02 | . | . |
10 | Fe | 4b | 0.000000 | 0.500000 | 0.755340 | 2.02 | . | . |
11 | Fe | 2a | 0.000000 | 0.000000 | 0.126470 | 2.11 | . | . |
12 | Fe | 2a | 0.500000 | 0.500000 | 0.626470 | 2.11 | . | . |
13 | Fe | 2a | 0.000000 | 0.000000 | 0.627470 | 2.71 | . | . |
14 | Fe | 2a | 0.500000 | 0.500000 | 0.127470 | 2.71 | . | . |
15 | Fe | 2a | 0.000000 | 0.000000 | 0.869740 | 2.45 | . | . |
16 | Fe | 2a | 0.500000 | 0.500000 | 0.369740 | 2.45 | . | . |
17 | Fe | 4b | 0.000000 | 0.500000 | 0.498130 | 2.09 | . | . |
18 | Fe | 4b | 0.500000 | 0.000000 | 0.498130 | 2.09 | . | . |
19 | Fe | 4b | 0.500000 | 0.000000 | 0.998130 | 2.09 | . | . |
20 | Fe | 4b | 0.000000 | 0.500000 | 0.998130 | 2.09 | . | . |
site i | site j | distance (Å) | Jij (meV) | ||||
---|---|---|---|---|---|---|---|
1 | N | 2a | 2 | N | 2a | 7.93 | . |
1 | N | 2a | 3 | N | 2a | 3.79 | . |
1 | N | 2a | 4 | N | 2a | 4.54 | . |
1 | N | 2a | 5 | Co | 2a | 5.70 | . |
1 | N | 2a | 6 | Co | 2a | 3.21 | . |
1 | N | 2a | 7 | Fe | 4b | 4.26 | . |
1 | N | 2a | 8 | Fe | 4b | 4.26 | . |
1 | N | 2a | 9 | Fe | 4b | 4.11 | . |
1 | N | 2a | 10 | Fe | 4b | 4.11 | . |
1 | N | 2a | 11 | Fe | 2a | 1.89 | . |
1 | N | 2a | 12 | Fe | 2a | 6.18 | . |
1 | N | 2a | 13 | Fe | 2a | 5.56 | . |
1 | N | 2a | 14 | Fe | 2a | 3.28 | . |
1 | N | 2a | 15 | Fe | 2a | 1.94 | . |
1 | N | 2a | 16 | Fe | 2a | 6.13 | . |
1 | N | 2a | 17 | Fe | 4b | 7.67 | . |
1 | N | 2a | 18 | Fe | 4b | 7.67 | . |
1 | N | 2a | 19 | Fe | 4b | 1.89 | . |
1 | N | 2a | 20 | Fe | 4b | 1.89 | . |
2 | N | 2a | 3 | N | 2a | 4.54 | . |
2 | N | 2a | 4 | N | 2a | 3.79 | . |
2 | N | 2a | 5 | Co | 2a | 3.21 | . |
2 | N | 2a | 6 | Co | 2a | 5.70 | . |
2 | N | 2a | 7 | Fe | 4b | 4.11 | . |
2 | N | 2a | 8 | Fe | 4b | 4.11 | . |
2 | N | 2a | 9 | Fe | 4b | 4.26 | . |
2 | N | 2a | 10 | Fe | 4b | 4.26 | . |
2 | N | 2a | 11 | Fe | 2a | 6.18 | . |
2 | N | 2a | 12 | Fe | 2a | 1.89 | . |
2 | N | 2a | 13 | Fe | 2a | 3.28 | . |
2 | N | 2a | 14 | Fe | 2a | 5.56 | . |
2 | N | 2a | 15 | Fe | 2a | 6.13 | . |
2 | N | 2a | 16 | Fe | 2a | 1.94 | . |
2 | N | 2a | 17 | Fe | 4b | 1.89 | . |
2 | N | 2a | 18 | Fe | 4b | 1.89 | . |
2 | N | 2a | 19 | Fe | 4b | 7.67 | . |
2 | N | 2a | 20 | Fe | 4b | 7.67 | . |
3 | N | 2a | 4 | N | 2a | 7.93 | . |
3 | N | 2a | 5 | Co | 2a | 1.91 | . |
3 | N | 2a | 6 | Co | 2a | 6.17 | . |
3 | N | 2a | 7 | Fe | 4b | 1.89 | . |
3 | N | 2a | 8 | Fe | 4b | 1.89 | . |
3 | N | 2a | 9 | Fe | 4b | 7.68 | . |
3 | N | 2a | 10 | Fe | 4b | 7.68 | . |
3 | N | 2a | 11 | Fe | 2a | 1.90 | . |
3 | N | 2a | 12 | Fe | 2a | 6.17 | . |
3 | N | 2a | 13 | Fe | 2a | 5.58 | . |
3 | N | 2a | 14 | Fe | 2a | 3.27 | . |
3 | N | 2a | 15 | Fe | 2a | 5.74 | . |
3 | N | 2a | 16 | Fe | 2a | 3.18 | . |
3 | N | 2a | 17 | Fe | 4b | 4.11 | . |
3 | N | 2a | 18 | Fe | 4b | 4.11 | . |
3 | N | 2a | 19 | Fe | 4b | 4.26 | . |
3 | N | 2a | 20 | Fe | 4b | 4.26 | . |
4 | N | 2a | 5 | Co | 2a | 6.17 | . |
4 | N | 2a | 6 | Co | 2a | 1.91 | . |
4 | N | 2a | 7 | Fe | 4b | 7.68 | . |
4 | N | 2a | 8 | Fe | 4b | 7.68 | . |
4 | N | 2a | 9 | Fe | 4b | 1.89 | . |
4 | N | 2a | 10 | Fe | 4b | 1.89 | . |
4 | N | 2a | 11 | Fe | 2a | 6.17 | . |
4 | N | 2a | 12 | Fe | 2a | 1.90 | . |
4 | N | 2a | 13 | Fe | 2a | 3.27 | . |
4 | N | 2a | 14 | Fe | 2a | 5.58 | . |
4 | N | 2a | 15 | Fe | 2a | 3.18 | . |
4 | N | 2a | 16 | Fe | 2a | 5.74 | . |
4 | N | 2a | 17 | Fe | 4b | 4.26 | . |
4 | N | 2a | 18 | Fe | 4b | 4.26 | . |
4 | N | 2a | 19 | Fe | 4b | 4.11 | . |
4 | N | 2a | 20 | Fe | 4b | 4.11 | . |
5 | Co | 2a | 6 | Co | 2a | 7.93 | . |
5 | Co | 2a | 7 | Fe | 4b | 2.67 | . |
5 | Co | 2a | 8 | Fe | 4b | 2.67 | . |
5 | Co | 2a | 9 | Fe | 4b | 5.89 | . |
5 | Co | 2a | 10 | Fe | 4b | 5.89 | . |
5 | Co | 2a | 11 | Fe | 2a | 3.81 | . |
5 | Co | 2a | 12 | Fe | 2a | 4.53 | . |
5 | Co | 2a | 13 | Fe | 2a | 3.67 | . |
5 | Co | 2a | 14 | Fe | 2a | 4.64 | . |
5 | Co | 2a | 15 | Fe | 2a | 7.29 | . |
5 | Co | 2a | 16 | Fe | 2a | 2.68 | . |
5 | Co | 2a | 17 | Fe | 4b | 2.57 | . |
5 | Co | 2a | 18 | Fe | 4b | 2.57 | . |
5 | Co | 2a | 19 | Fe | 4b | 6.03 | . |
5 | Co | 2a | 20 | Fe | 4b | 6.03 | . |
6 | Co | 2a | 7 | Fe | 4b | 5.89 | . |
6 | Co | 2a | 8 | Fe | 4b | 5.89 | . |
6 | Co | 2a | 9 | Fe | 4b | 2.67 | . |
6 | Co | 2a | 10 | Fe | 4b | 2.67 | . |
6 | Co | 2a | 11 | Fe | 2a | 4.53 | . |
6 | Co | 2a | 12 | Fe | 2a | 3.81 | . |
6 | Co | 2a | 13 | Fe | 2a | 4.64 | . |
6 | Co | 2a | 14 | Fe | 2a | 3.67 | . |
6 | Co | 2a | 15 | Fe | 2a | 2.68 | . |
6 | Co | 2a | 16 | Fe | 2a | 7.29 | . |
6 | Co | 2a | 17 | Fe | 4b | 6.03 | . |
6 | Co | 2a | 18 | Fe | 4b | 6.03 | . |
6 | Co | 2a | 19 | Fe | 4b | 2.57 | . |
6 | Co | 2a | 20 | Fe | 4b | 2.57 | . |
7 | Fe | 4b | 8 | Fe | 4b | 2.67 | . |
7 | Fe | 4b | 9 | Fe | 4b | 7.93 | . |
7 | Fe | 4b | 10 | Fe | 4b | 7.46 | . |
7 | Fe | 4b | 11 | Fe | 2a | 2.70 | . |
7 | Fe | 4b | 12 | Fe | 2a | 5.85 | . |
7 | Fe | 4b | 13 | Fe | 2a | 5.87 | . |
7 | Fe | 4b | 14 | Fe | 2a | 2.69 | . |
7 | Fe | 4b | 15 | Fe | 2a | 6.06 | . |
7 | Fe | 4b | 16 | Fe | 2a | 2.55 | . |
7 | Fe | 4b | 17 | Fe | 4b | 3.62 | . |
7 | Fe | 4b | 18 | Fe | 4b | 4.50 | . |
7 | Fe | 4b | 19 | Fe | 4b | 4.68 | . |
7 | Fe | 4b | 20 | Fe | 4b | 3.84 | . |
8 | Fe | 4b | 9 | Fe | 4b | 7.46 | . |
8 | Fe | 4b | 10 | Fe | 4b | 7.93 | . |
8 | Fe | 4b | 11 | Fe | 2a | 2.70 | . |
8 | Fe | 4b | 12 | Fe | 2a | 5.85 | . |
8 | Fe | 4b | 13 | Fe | 2a | 5.87 | . |
8 | Fe | 4b | 14 | Fe | 2a | 2.69 | . |
8 | Fe | 4b | 15 | Fe | 2a | 6.06 | . |
8 | Fe | 4b | 16 | Fe | 2a | 2.55 | . |
8 | Fe | 4b | 17 | Fe | 4b | 4.50 | . |
8 | Fe | 4b | 18 | Fe | 4b | 3.62 | . |
8 | Fe | 4b | 19 | Fe | 4b | 3.84 | . |
8 | Fe | 4b | 20 | Fe | 4b | 4.68 | . |
9 | Fe | 4b | 10 | Fe | 4b | 2.67 | . |
9 | Fe | 4b | 11 | Fe | 2a | 5.85 | . |
9 | Fe | 4b | 12 | Fe | 2a | 2.70 | . |
9 | Fe | 4b | 13 | Fe | 2a | 2.69 | . |
9 | Fe | 4b | 14 | Fe | 2a | 5.87 | . |
9 | Fe | 4b | 15 | Fe | 2a | 2.55 | . |
9 | Fe | 4b | 16 | Fe | 2a | 6.06 | . |
9 | Fe | 4b | 17 | Fe | 4b | 4.68 | . |
9 | Fe | 4b | 18 | Fe | 4b | 3.84 | . |
9 | Fe | 4b | 19 | Fe | 4b | 3.62 | . |
9 | Fe | 4b | 20 | Fe | 4b | 4.50 | . |
10 | Fe | 4b | 11 | Fe | 2a | 5.85 | . |
10 | Fe | 4b | 12 | Fe | 2a | 2.70 | . |
10 | Fe | 4b | 13 | Fe | 2a | 2.69 | . |
10 | Fe | 4b | 14 | Fe | 2a | 5.87 | . |
10 | Fe | 4b | 15 | Fe | 2a | 2.55 | . |
10 | Fe | 4b | 16 | Fe | 2a | 6.06 | . |
10 | Fe | 4b | 17 | Fe | 4b | 3.84 | . |
10 | Fe | 4b | 18 | Fe | 4b | 4.68 | . |
10 | Fe | 4b | 19 | Fe | 4b | 4.50 | . |
10 | Fe | 4b | 20 | Fe | 4b | 3.62 | . |
11 | Fe | 2a | 12 | Fe | 2a | 7.93 | . |
11 | Fe | 2a | 13 | Fe | 2a | 7.45 | . |
11 | Fe | 2a | 14 | Fe | 2a | 2.67 | . |
11 | Fe | 2a | 15 | Fe | 2a | 3.83 | . |
11 | Fe | 2a | 16 | Fe | 2a | 4.51 | . |
11 | Fe | 2a | 17 | Fe | 4b | 5.86 | . |
11 | Fe | 2a | 18 | Fe | 4b | 5.86 | . |
11 | Fe | 2a | 19 | Fe | 4b | 2.69 | . |
11 | Fe | 2a | 20 | Fe | 4b | 2.69 | . |
12 | Fe | 2a | 13 | Fe | 2a | 2.67 | . |
12 | Fe | 2a | 14 | Fe | 2a | 7.45 | . |
12 | Fe | 2a | 15 | Fe | 2a | 4.51 | . |
12 | Fe | 2a | 16 | Fe | 2a | 3.83 | . |
12 | Fe | 2a | 17 | Fe | 4b | 2.69 | . |
12 | Fe | 2a | 18 | Fe | 4b | 2.69 | . |
12 | Fe | 2a | 19 | Fe | 4b | 5.86 | . |
12 | Fe | 2a | 20 | Fe | 4b | 5.86 | . |
13 | Fe | 2a | 14 | Fe | 2a | 7.93 | . |
13 | Fe | 2a | 15 | Fe | 2a | 3.62 | . |
13 | Fe | 2a | 16 | Fe | 2a | 4.69 | . |
13 | Fe | 2a | 17 | Fe | 4b | 2.70 | . |
13 | Fe | 2a | 18 | Fe | 4b | 2.70 | . |
13 | Fe | 2a | 19 | Fe | 4b | 5.85 | . |
13 | Fe | 2a | 20 | Fe | 4b | 5.85 | . |
14 | Fe | 2a | 15 | Fe | 2a | 4.69 | . |
14 | Fe | 2a | 16 | Fe | 2a | 3.62 | . |
14 | Fe | 2a | 17 | Fe | 4b | 5.85 | . |
14 | Fe | 2a | 18 | Fe | 4b | 5.85 | . |
14 | Fe | 2a | 19 | Fe | 4b | 2.70 | . |
14 | Fe | 2a | 20 | Fe | 4b | 2.70 | . |
15 | Fe | 2a | 16 | Fe | 2a | 7.93 | . |
15 | Fe | 2a | 17 | Fe | 4b | 5.86 | . |
15 | Fe | 2a | 18 | Fe | 4b | 5.86 | . |
15 | Fe | 2a | 19 | Fe | 4b | 2.69 | . |
15 | Fe | 2a | 20 | Fe | 4b | 2.69 | . |
16 | Fe | 2a | 17 | Fe | 4b | 2.69 | . |
16 | Fe | 2a | 18 | Fe | 4b | 2.69 | . |
16 | Fe | 2a | 19 | Fe | 4b | 5.86 | . |
16 | Fe | 2a | 20 | Fe | 4b | 5.86 | . |
17 | Fe | 4b | 18 | Fe | 4b | 2.67 | . |
17 | Fe | 4b | 19 | Fe | 4b | 7.93 | . |
17 | Fe | 4b | 20 | Fe | 4b | 7.46 | . |
18 | Fe | 4b | 19 | Fe | 4b | 7.46 | . |
18 | Fe | 4b | 20 | Fe | 4b | 7.93 | . |
19 | Fe | 4b | 20 | Fe | 4b | 2.67 | . |
DFT calculations |
|
LMTO-GF calculations |
|
References |
Phys. Rev. B 94, 224424 (2016). DOI: 10.1103/PhysRevB.94.224424 |