Crystal system |
monoclinic |
Space group number |
5 |
Hermann-Mauguin |
C2 |
Hall |
C 2y |
Point group |
2 |
Normalized formula |
Fe2CoN |
The number of formula units per unit cell |
4 |
The total number of atoms per unit cell |
16 |
The number of inequivalent sites per unit cell |
5 |
Structure search |
AGA search |
a (Å) |
4.5954 |
b (Å) |
8.0668 |
c (Å) |
4.3078 |
α (deg.) |
90.000 |
β (deg.) |
90.558 |
γ (deg.) |
90.000 |
Volume (Å3) |
159.683 |
Density (g/cm3) |
7.680 |
DFT calculations (details) | |
---|---|
Formation energy (vs. elemental phases) |
-27.8 meV/atom |
Formation energy above hull |
72.8 meV/atom |
Compounds with the same formula: Fe2CoN |
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 |
20.55 μB/cell |
Averaged magnetic moment |
1.28 μB/atom |
Magnetic polarization, Js = μ0Ms |
1.50 T (= 1193.7 emu/cm3) |
LMTO-GF calculations (details) | |
---|---|
Curie temperature, TC |
|
DFT calculations (details) | |
---|---|
Magnetic anisotropy constant, Ka-c |
-1.36 MJ/m3 (= -1.36 meV/cell) |
Magnetic anisotropy constant, Kb-c |
-1.30 MJ/m3 (= -1.29 meV/cell) |
Magnetic anisotropy constant, Kb-a |
0.06 MJ/m3 (= 0.06 meV/cell) |
Magnetic easy axis |
a |
Magnetic hardness parameter, κ |
0.88 |
index | species | w | x | y | z | m (μB) | Esoc100 (meV) | Esoc001 (meV) |
---|---|---|---|---|---|---|---|---|
1 | N | 2a | 0.000000 | 0.000000 | 0.000000 | -0.06 | . | . |
2 | N | 2a | 0.500000 | 0.500000 | 0.000000 | -0.06 | . | . |
3 | N | 2b | -0.000000 | 0.663780 | 0.500000 | -0.05 | . | . |
4 | N | 2b | 0.500000 | 0.163780 | 0.500000 | -0.05 | . | . |
5 | Co | 4c | 0.165920 | 0.495470 | 0.743140 | 0.94 | . | . |
6 | Co | 4c | 0.834080 | 0.495470 | 0.256860 | 0.94 | . | . |
7 | Co | 4c | 0.665920 | 0.995470 | 0.743140 | 0.94 | . | . |
8 | Co | 4c | 0.334080 | 0.995470 | 0.256860 | 0.94 | . | . |
9 | Fe | 4c | 0.837510 | 0.169340 | 0.250290 | 1.97 | . | . |
10 | Fe | 4c | 0.162490 | 0.169340 | 0.749710 | 1.97 | . | . |
11 | Fe | 4c | 0.337510 | 0.669340 | 0.250290 | 1.97 | . | . |
12 | Fe | 4c | 0.662490 | 0.669340 | 0.749710 | 1.97 | . | . |
13 | Fe | 4c | 0.325160 | 0.331770 | 0.245270 | 2.01 | . | . |
14 | Fe | 4c | 0.674840 | 0.331770 | 0.754730 | 2.01 | . | . |
15 | Fe | 4c | 0.825160 | 0.831770 | 0.245270 | 2.01 | . | . |
16 | Fe | 4c | 0.174840 | 0.831770 | 0.754730 | 2.01 | . | . |
site i | site j | distance (Å) | Jij (meV) | ||||
---|---|---|---|---|---|---|---|
1 | N | 2a | 2 | N | 2a | 4.64 | . |
1 | N | 2a | 3 | N | 2b | 3.46 | . |
1 | N | 2a | 4 | N | 2b | 3.40 | . |
1 | N | 2a | 5 | Co | 4c | 4.22 | . |
1 | N | 2a | 6 | Co | 4c | 4.22 | . |
1 | N | 2a | 7 | Co | 4c | 1.88 | . |
1 | N | 2a | 8 | Co | 4c | 1.88 | . |
1 | N | 2a | 9 | Fe | 4c | 1.90 | . |
1 | N | 2a | 10 | Fe | 4c | 1.90 | . |
1 | N | 2a | 11 | Fe | 4c | 3.26 | . |
1 | N | 2a | 12 | Fe | 4c | 3.26 | . |
1 | N | 2a | 13 | Fe | 4c | 3.24 | . |
1 | N | 2a | 14 | Fe | 4c | 3.24 | . |
1 | N | 2a | 15 | Fe | 4c | 1.90 | . |
1 | N | 2a | 16 | Fe | 4c | 1.90 | . |
2 | N | 2a | 3 | N | 2b | 3.40 | . |
2 | N | 2a | 4 | N | 2b | 3.46 | . |
2 | N | 2a | 5 | Co | 4c | 1.88 | . |
2 | N | 2a | 6 | Co | 4c | 1.88 | . |
2 | N | 2a | 7 | Co | 4c | 4.22 | . |
2 | N | 2a | 8 | Co | 4c | 4.22 | . |
2 | N | 2a | 9 | Fe | 4c | 3.26 | . |
2 | N | 2a | 10 | Fe | 4c | 3.26 | . |
2 | N | 2a | 11 | Fe | 4c | 1.90 | . |
2 | N | 2a | 12 | Fe | 4c | 1.90 | . |
2 | N | 2a | 13 | Fe | 4c | 1.90 | . |
2 | N | 2a | 14 | Fe | 4c | 1.90 | . |
2 | N | 2a | 15 | Fe | 4c | 3.24 | . |
2 | N | 2a | 16 | Fe | 4c | 3.24 | . |
3 | N | 2b | 4 | N | 2b | 4.64 | . |
3 | N | 2b | 5 | Co | 4c | 1.87 | . |
3 | N | 2b | 6 | Co | 4c | 1.87 | . |
3 | N | 2b | 7 | Co | 4c | 3.26 | . |
3 | N | 2b | 8 | Co | 4c | 3.26 | . |
3 | N | 2b | 9 | Fe | 4c | 4.20 | . |
3 | N | 2b | 10 | Fe | 4c | 4.20 | . |
3 | N | 2b | 11 | Fe | 4c | 1.90 | . |
3 | N | 2b | 12 | Fe | 4c | 1.90 | . |
3 | N | 2b | 13 | Fe | 4c | 3.26 | . |
3 | N | 2b | 14 | Fe | 4c | 3.26 | . |
3 | N | 2b | 15 | Fe | 4c | 1.92 | . |
3 | N | 2b | 16 | Fe | 4c | 1.92 | . |
4 | N | 2b | 5 | Co | 4c | 3.26 | . |
4 | N | 2b | 6 | Co | 4c | 3.26 | . |
4 | N | 2b | 7 | Co | 4c | 1.87 | . |
4 | N | 2b | 8 | Co | 4c | 1.87 | . |
4 | N | 2b | 9 | Fe | 4c | 1.90 | . |
4 | N | 2b | 10 | Fe | 4c | 1.90 | . |
4 | N | 2b | 11 | Fe | 4c | 4.20 | . |
4 | N | 2b | 12 | Fe | 4c | 4.20 | . |
4 | N | 2b | 13 | Fe | 4c | 1.92 | . |
4 | N | 2b | 14 | Fe | 4c | 1.92 | . |
4 | N | 2b | 15 | Fe | 4c | 3.26 | . |
4 | N | 2b | 16 | Fe | 4c | 3.26 | . |
5 | Co | 4c | 6 | Co | 4c | 2.58 | . |
5 | Co | 4c | 7 | Co | 4c | 4.64 | . |
5 | Co | 4c | 8 | Co | 4c | 4.61 | . |
5 | Co | 4c | 9 | Fe | 4c | 3.69 | . |
5 | Co | 4c | 10 | Fe | 4c | 2.63 | . |
5 | Co | 4c | 11 | Fe | 4c | 2.67 | . |
5 | Co | 4c | 12 | Fe | 4c | 2.68 | . |
5 | Co | 4c | 13 | Fe | 4c | 2.63 | . |
5 | Co | 4c | 14 | Fe | 4c | 2.62 | . |
5 | Co | 4c | 15 | Fe | 4c | 3.79 | . |
5 | Co | 4c | 16 | Fe | 4c | 2.71 | . |
6 | Co | 4c | 7 | Co | 4c | 4.61 | . |
6 | Co | 4c | 8 | Co | 4c | 4.64 | . |
6 | Co | 4c | 9 | Fe | 4c | 2.63 | . |
6 | Co | 4c | 10 | Fe | 4c | 3.69 | . |
6 | Co | 4c | 11 | Fe | 4c | 2.68 | . |
6 | Co | 4c | 12 | Fe | 4c | 2.67 | . |
6 | Co | 4c | 13 | Fe | 4c | 2.62 | . |
6 | Co | 4c | 14 | Fe | 4c | 2.63 | . |
6 | Co | 4c | 15 | Fe | 4c | 2.71 | . |
6 | Co | 4c | 16 | Fe | 4c | 3.79 | . |
7 | Co | 4c | 8 | Co | 4c | 2.58 | . |
7 | Co | 4c | 9 | Fe | 4c | 2.67 | . |
7 | Co | 4c | 10 | Fe | 4c | 2.68 | . |
7 | Co | 4c | 11 | Fe | 4c | 3.69 | . |
7 | Co | 4c | 12 | Fe | 4c | 2.63 | . |
7 | Co | 4c | 13 | Fe | 4c | 3.79 | . |
7 | Co | 4c | 14 | Fe | 4c | 2.71 | . |
7 | Co | 4c | 15 | Fe | 4c | 2.63 | . |
7 | Co | 4c | 16 | Fe | 4c | 2.62 | . |
8 | Co | 4c | 9 | Fe | 4c | 2.68 | . |
8 | Co | 4c | 10 | Fe | 4c | 2.67 | . |
8 | Co | 4c | 11 | Fe | 4c | 2.63 | . |
8 | Co | 4c | 12 | Fe | 4c | 3.69 | . |
8 | Co | 4c | 13 | Fe | 4c | 2.71 | . |
8 | Co | 4c | 14 | Fe | 4c | 3.79 | . |
8 | Co | 4c | 15 | Fe | 4c | 2.62 | . |
8 | Co | 4c | 16 | Fe | 4c | 2.63 | . |
9 | Fe | 4c | 10 | Fe | 4c | 2.61 | . |
9 | Fe | 4c | 11 | Fe | 4c | 4.64 | . |
9 | Fe | 4c | 12 | Fe | 4c | 4.64 | . |
9 | Fe | 4c | 13 | Fe | 4c | 2.60 | . |
9 | Fe | 4c | 14 | Fe | 4c | 2.61 | . |
9 | Fe | 4c | 15 | Fe | 4c | 2.72 | . |
9 | Fe | 4c | 16 | Fe | 4c | 3.80 | . |
10 | Fe | 4c | 11 | Fe | 4c | 4.64 | . |
10 | Fe | 4c | 12 | Fe | 4c | 4.64 | . |
10 | Fe | 4c | 13 | Fe | 4c | 2.61 | . |
10 | Fe | 4c | 14 | Fe | 4c | 2.60 | . |
10 | Fe | 4c | 15 | Fe | 4c | 3.80 | . |
10 | Fe | 4c | 16 | Fe | 4c | 2.72 | . |
11 | Fe | 4c | 12 | Fe | 4c | 2.61 | . |
11 | Fe | 4c | 13 | Fe | 4c | 2.72 | . |
11 | Fe | 4c | 14 | Fe | 4c | 3.80 | . |
11 | Fe | 4c | 15 | Fe | 4c | 2.60 | . |
11 | Fe | 4c | 16 | Fe | 4c | 2.61 | . |
12 | Fe | 4c | 13 | Fe | 4c | 3.80 | . |
12 | Fe | 4c | 14 | Fe | 4c | 2.72 | . |
12 | Fe | 4c | 15 | Fe | 4c | 2.61 | . |
12 | Fe | 4c | 16 | Fe | 4c | 2.60 | . |
13 | Fe | 4c | 14 | Fe | 4c | 2.67 | . |
13 | Fe | 4c | 15 | Fe | 4c | 4.64 | . |
13 | Fe | 4c | 16 | Fe | 4c | 4.60 | . |
14 | Fe | 4c | 15 | Fe | 4c | 4.60 | . |
14 | Fe | 4c | 16 | Fe | 4c | 4.64 | . |
15 | Fe | 4c | 16 | Fe | 4c | 2.67 | . |
DFT calculations |
|
LMTO-GF calculations |
|
References |
Phys. Rev. B 94, 224424 (2016). DOI: 10.1103/PhysRevB.94.224424 |