Crystal system |
orthorhombic |
Space group number |
38 |
Hermann-Mauguin |
Amm2 |
Hall |
A 2 -2 |
Point group |
mm2 |
Normalized formula |
Fe2Co3N |
The number of formula units per unit cell |
4 |
The total number of atoms per unit cell |
24 |
The number of inequivalent sites per unit cell |
12 |
Structure search |
AGA search |
a (Å) |
3.7454 |
b (Å) |
3.7372 |
c (Å) |
18.0690 |
α (deg.) |
90.000 |
β (deg.) |
90.000 |
γ (deg.) |
90.000 |
Volume (Å3) |
252.917 |
Density (g/cm3) |
7.944 |
DFT calculations (details) | |
---|---|
Formation energy (vs. elemental phases) |
-8.3 meV/atom |
Formation energy above hull |
58.7 meV/atom |
Compounds with the same formula: Fe2Co3N |
13 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 |
36.34 μB/cell |
Averaged magnetic moment |
1.51 μB/atom |
Magnetic polarization, Js = μ0Ms |
1.67 T (= 1328.9 emu/cm3) |
LMTO-GF calculations (details) | |
---|---|
Curie temperature, TC |
|
DFT calculations (details) | |
---|---|
Magnetic anisotropy constant, Ka-c |
1.39 MJ/m3 (= 2.19 meV/cell) |
Magnetic anisotropy constant, Kb-c |
1.67 MJ/m3 (= 2.63 meV/cell) |
Magnetic anisotropy constant, Kb-a |
0.28 MJ/m3 (= 0.44 meV/cell) |
Magnetic easy axis |
c |
Magnetic hardness parameter, κ |
0.79 |
index | species | w | x | y | z | m (μB) | Esoc100 (meV) | Esoc001 (meV) |
---|---|---|---|---|---|---|---|---|
1 | N | 2a | 0.000000 | 0.000000 | 0.000000 | 0.05 | . | . |
2 | N | 2a | 0.000000 | 0.500000 | 0.500000 | 0.05 | . | . |
3 | N | 2a | 0.000000 | 0.000000 | 0.792710 | 0.06 | . | . |
4 | N | 2a | 0.000000 | 0.500000 | 0.292710 | 0.06 | . | . |
5 | Co | 2a | 0.000000 | 0.000000 | 0.690470 | 1.23 | . | . |
6 | Co | 2a | 0.000000 | 0.500000 | 0.190470 | 1.23 | . | . |
7 | Co | 2b | 0.500000 | 0.000000 | 0.999170 | 1.24 | . | . |
8 | Co | 2b | 0.500000 | 0.500000 | 0.499170 | 1.24 | . | . |
9 | Co | 2a | 0.000000 | 0.000000 | 0.896720 | 1.25 | . | . |
10 | Co | 2a | 0.000000 | 0.500000 | 0.396720 | 1.25 | . | . |
11 | Co | 2b | 0.500000 | 0.000000 | 0.600010 | 1.75 | . | . |
12 | Co | 2b | 0.500000 | 0.500000 | 0.100010 | 1.75 | . | . |
13 | Co | 2a | 0.000000 | 0.000000 | 0.294410 | 1.16 | . | . |
14 | Co | 2a | 0.000000 | 0.500000 | 0.794410 | 1.16 | . | . |
15 | Co | 2a | 0.000000 | 0.000000 | 0.102510 | 1.25 | . | . |
16 | Co | 2a | 0.000000 | 0.500000 | 0.602510 | 1.25 | . | . |
17 | Fe | 2b | 0.500000 | 0.000000 | 0.395970 | 2.75 | . | . |
18 | Fe | 2b | 0.500000 | 0.500000 | 0.895970 | 2.75 | . | . |
19 | Fe | 2b | 0.500000 | 0.000000 | 0.794810 | 1.94 | . | . |
20 | Fe | 2b | 0.500000 | 0.500000 | 0.294810 | 1.94 | . | . |
21 | Fe | 2a | 0.000000 | 0.000000 | 0.500230 | 1.99 | . | . |
22 | Fe | 2a | 0.000000 | 0.500000 | 0.000230 | 1.99 | . | . |
23 | Fe | 2b | 0.500000 | 0.000000 | 0.191030 | 2.58 | . | . |
24 | Fe | 2b | 0.500000 | 0.500000 | 0.691030 | 2.58 | . | . |
site i | site j | distance (Å) | Jij (meV) | ||||
---|---|---|---|---|---|---|---|
1 | N | 2a | 2 | N | 2a | 9.23 | . |
1 | N | 2a | 3 | N | 2a | 3.75 | . |
1 | N | 2a | 4 | N | 2a | 5.61 | . |
1 | N | 2a | 5 | Co | 2a | 5.59 | . |
1 | N | 2a | 6 | Co | 2a | 3.92 | . |
1 | N | 2a | 7 | Co | 2b | 1.87 | . |
1 | N | 2a | 8 | Co | 2b | 9.40 | . |
1 | N | 2a | 9 | Co | 2a | 1.87 | . |
1 | N | 2a | 10 | Co | 2a | 7.41 | . |
1 | N | 2a | 11 | Co | 2b | 7.47 | . |
1 | N | 2a | 12 | Co | 2b | 3.20 | . |
1 | N | 2a | 13 | Co | 2a | 5.32 | . |
1 | N | 2a | 14 | Co | 2a | 4.16 | . |
1 | N | 2a | 15 | Co | 2a | 1.85 | . |
1 | N | 2a | 16 | Co | 2a | 7.42 | . |
1 | N | 2a | 17 | Fe | 2b | 7.40 | . |
1 | N | 2a | 18 | Fe | 2b | 3.25 | . |
1 | N | 2a | 19 | Fe | 2b | 4.15 | . |
1 | N | 2a | 20 | Fe | 2b | 5.95 | . |
1 | N | 2a | 21 | Fe | 2a | 9.03 | . |
1 | N | 2a | 22 | Fe | 2a | 1.87 | . |
1 | N | 2a | 23 | Fe | 2b | 3.93 | . |
1 | N | 2a | 24 | Fe | 2b | 6.18 | . |
2 | N | 2a | 3 | N | 2a | 5.61 | . |
2 | N | 2a | 4 | N | 2a | 3.75 | . |
2 | N | 2a | 5 | Co | 2a | 3.92 | . |
2 | N | 2a | 6 | Co | 2a | 5.59 | . |
2 | N | 2a | 7 | Co | 2b | 9.40 | . |
2 | N | 2a | 8 | Co | 2b | 1.87 | . |
2 | N | 2a | 9 | Co | 2a | 7.41 | . |
2 | N | 2a | 10 | Co | 2a | 1.87 | . |
2 | N | 2a | 11 | Co | 2b | 3.20 | . |
2 | N | 2a | 12 | Co | 2b | 7.47 | . |
2 | N | 2a | 13 | Co | 2a | 4.16 | . |
2 | N | 2a | 14 | Co | 2a | 5.32 | . |
2 | N | 2a | 15 | Co | 2a | 7.42 | . |
2 | N | 2a | 16 | Co | 2a | 1.85 | . |
2 | N | 2a | 17 | Fe | 2b | 3.25 | . |
2 | N | 2a | 18 | Fe | 2b | 7.40 | . |
2 | N | 2a | 19 | Fe | 2b | 5.95 | . |
2 | N | 2a | 20 | Fe | 2b | 4.15 | . |
2 | N | 2a | 21 | Fe | 2a | 1.87 | . |
2 | N | 2a | 22 | Fe | 2a | 9.03 | . |
2 | N | 2a | 23 | Fe | 2b | 6.18 | . |
2 | N | 2a | 24 | Fe | 2b | 3.93 | . |
3 | N | 2a | 4 | N | 2a | 9.23 | . |
3 | N | 2a | 5 | Co | 2a | 1.85 | . |
3 | N | 2a | 6 | Co | 2a | 7.43 | . |
3 | N | 2a | 7 | Co | 2b | 4.17 | . |
3 | N | 2a | 8 | Co | 2b | 5.93 | . |
3 | N | 2a | 9 | Co | 2a | 1.88 | . |
3 | N | 2a | 10 | Co | 2a | 7.40 | . |
3 | N | 2a | 11 | Co | 2b | 3.95 | . |
3 | N | 2a | 12 | Co | 2b | 6.15 | . |
3 | N | 2a | 13 | Co | 2a | 9.00 | . |
3 | N | 2a | 14 | Co | 2a | 1.87 | . |
3 | N | 2a | 15 | Co | 2a | 5.60 | . |
3 | N | 2a | 16 | Co | 2a | 3.91 | . |
3 | N | 2a | 17 | Fe | 2b | 7.41 | . |
3 | N | 2a | 18 | Fe | 2b | 3.24 | . |
3 | N | 2a | 19 | Fe | 2b | 1.87 | . |
3 | N | 2a | 20 | Fe | 2b | 9.38 | . |
3 | N | 2a | 21 | Fe | 2a | 5.28 | . |
3 | N | 2a | 22 | Fe | 2a | 4.19 | . |
3 | N | 2a | 23 | Fe | 2b | 7.44 | . |
3 | N | 2a | 24 | Fe | 2b | 3.22 | . |
4 | N | 2a | 5 | Co | 2a | 7.43 | . |
4 | N | 2a | 6 | Co | 2a | 1.85 | . |
4 | N | 2a | 7 | Co | 2b | 5.93 | . |
4 | N | 2a | 8 | Co | 2b | 4.17 | . |
4 | N | 2a | 9 | Co | 2a | 7.40 | . |
4 | N | 2a | 10 | Co | 2a | 1.88 | . |
4 | N | 2a | 11 | Co | 2b | 6.15 | . |
4 | N | 2a | 12 | Co | 2b | 3.95 | . |
4 | N | 2a | 13 | Co | 2a | 1.87 | . |
4 | N | 2a | 14 | Co | 2a | 9.00 | . |
4 | N | 2a | 15 | Co | 2a | 3.91 | . |
4 | N | 2a | 16 | Co | 2a | 5.60 | . |
4 | N | 2a | 17 | Fe | 2b | 3.24 | . |
4 | N | 2a | 18 | Fe | 2b | 7.41 | . |
4 | N | 2a | 19 | Fe | 2b | 9.38 | . |
4 | N | 2a | 20 | Fe | 2b | 1.87 | . |
4 | N | 2a | 21 | Fe | 2a | 4.19 | . |
4 | N | 2a | 22 | Fe | 2a | 5.28 | . |
4 | N | 2a | 23 | Fe | 2b | 3.22 | . |
4 | N | 2a | 24 | Fe | 2b | 7.44 | . |
5 | Co | 2a | 6 | Co | 2a | 9.23 | . |
5 | Co | 2a | 7 | Co | 2b | 5.88 | . |
5 | Co | 2a | 8 | Co | 2b | 4.35 | . |
5 | Co | 2a | 9 | Co | 2a | 3.73 | . |
5 | Co | 2a | 10 | Co | 2a | 5.63 | . |
5 | Co | 2a | 11 | Co | 2b | 2.49 | . |
5 | Co | 2a | 12 | Co | 2b | 7.86 | . |
5 | Co | 2a | 13 | Co | 2a | 7.16 | . |
5 | Co | 2a | 14 | Co | 2a | 2.65 | . |
5 | Co | 2a | 15 | Co | 2a | 7.45 | . |
5 | Co | 2a | 16 | Co | 2a | 2.45 | . |
5 | Co | 2a | 17 | Fe | 2b | 5.64 | . |
5 | Co | 2a | 18 | Fe | 2b | 4.56 | . |
5 | Co | 2a | 19 | Fe | 2b | 2.66 | . |
5 | Co | 2a | 20 | Fe | 2b | 7.62 | . |
5 | Co | 2a | 21 | Fe | 2a | 3.44 | . |
5 | Co | 2a | 22 | Fe | 2a | 5.90 | . |
5 | Co | 2a | 23 | Fe | 2b | 9.22 | . |
5 | Co | 2a | 24 | Fe | 2b | 2.65 | . |
6 | Co | 2a | 7 | Co | 2b | 4.35 | . |
6 | Co | 2a | 8 | Co | 2b | 5.88 | . |
6 | Co | 2a | 9 | Co | 2a | 5.63 | . |
6 | Co | 2a | 10 | Co | 2a | 3.73 | . |
6 | Co | 2a | 11 | Co | 2b | 7.86 | . |
6 | Co | 2a | 12 | Co | 2b | 2.49 | . |
6 | Co | 2a | 13 | Co | 2a | 2.65 | . |
6 | Co | 2a | 14 | Co | 2a | 7.16 | . |
6 | Co | 2a | 15 | Co | 2a | 2.45 | . |
6 | Co | 2a | 16 | Co | 2a | 7.45 | . |
6 | Co | 2a | 17 | Fe | 2b | 4.56 | . |
6 | Co | 2a | 18 | Fe | 2b | 5.64 | . |
6 | Co | 2a | 19 | Fe | 2b | 7.62 | . |
6 | Co | 2a | 20 | Fe | 2b | 2.66 | . |
6 | Co | 2a | 21 | Fe | 2a | 5.90 | . |
6 | Co | 2a | 22 | Fe | 2a | 3.44 | . |
6 | Co | 2a | 23 | Fe | 2b | 2.65 | . |
6 | Co | 2a | 24 | Fe | 2b | 9.22 | . |
7 | Co | 2b | 8 | Co | 2b | 9.23 | . |
7 | Co | 2b | 9 | Co | 2a | 2.63 | . |
7 | Co | 2b | 10 | Co | 2a | 7.65 | . |
7 | Co | 2b | 11 | Co | 2b | 7.21 | . |
7 | Co | 2b | 12 | Co | 2b | 2.61 | . |
7 | Co | 2b | 13 | Co | 2a | 5.65 | . |
7 | Co | 2b | 14 | Co | 2a | 4.55 | . |
7 | Co | 2b | 15 | Co | 2a | 2.64 | . |
7 | Co | 2b | 16 | Co | 2a | 7.64 | . |
7 | Co | 2b | 17 | Fe | 2b | 7.17 | . |
7 | Co | 2b | 18 | Fe | 2b | 2.64 | . |
7 | Co | 2b | 19 | Fe | 2b | 3.69 | . |
7 | Co | 2b | 20 | Fe | 2b | 5.66 | . |
7 | Co | 2b | 21 | Fe | 2a | 9.21 | . |
7 | Co | 2b | 22 | Fe | 2a | 2.65 | . |
7 | Co | 2b | 23 | Fe | 2b | 3.47 | . |
7 | Co | 2b | 24 | Fe | 2b | 5.87 | . |
8 | Co | 2b | 9 | Co | 2a | 7.65 | . |
8 | Co | 2b | 10 | Co | 2a | 2.63 | . |
8 | Co | 2b | 11 | Co | 2b | 2.61 | . |
8 | Co | 2b | 12 | Co | 2b | 7.21 | . |
8 | Co | 2b | 13 | Co | 2a | 4.55 | . |
8 | Co | 2b | 14 | Co | 2a | 5.65 | . |
8 | Co | 2b | 15 | Co | 2a | 7.64 | . |
8 | Co | 2b | 16 | Co | 2a | 2.64 | . |
8 | Co | 2b | 17 | Fe | 2b | 2.64 | . |
8 | Co | 2b | 18 | Fe | 2b | 7.17 | . |
8 | Co | 2b | 19 | Fe | 2b | 5.66 | . |
8 | Co | 2b | 20 | Fe | 2b | 3.69 | . |
8 | Co | 2b | 21 | Fe | 2a | 2.65 | . |
8 | Co | 2b | 22 | Fe | 2a | 9.21 | . |
8 | Co | 2b | 23 | Fe | 2b | 5.87 | . |
8 | Co | 2b | 24 | Fe | 2b | 3.47 | . |
9 | Co | 2a | 10 | Co | 2a | 9.23 | . |
9 | Co | 2a | 11 | Co | 2b | 5.68 | . |
9 | Co | 2a | 12 | Co | 2b | 4.53 | . |
9 | Co | 2a | 13 | Co | 2a | 7.19 | . |
9 | Co | 2a | 14 | Co | 2a | 2.63 | . |
9 | Co | 2a | 15 | Co | 2a | 3.72 | . |
9 | Co | 2a | 16 | Co | 2a | 5.63 | . |
9 | Co | 2a | 17 | Fe | 2b | 9.21 | . |
9 | Co | 2a | 18 | Fe | 2b | 2.65 | . |
9 | Co | 2a | 19 | Fe | 2b | 2.63 | . |
9 | Co | 2a | 20 | Fe | 2b | 7.66 | . |
9 | Co | 2a | 21 | Fe | 2a | 7.16 | . |
9 | Co | 2a | 22 | Fe | 2a | 2.64 | . |
9 | Co | 2a | 23 | Fe | 2b | 5.64 | . |
9 | Co | 2a | 24 | Fe | 2b | 4.56 | . |
10 | Co | 2a | 11 | Co | 2b | 4.53 | . |
10 | Co | 2a | 12 | Co | 2b | 5.68 | . |
10 | Co | 2a | 13 | Co | 2a | 2.63 | . |
10 | Co | 2a | 14 | Co | 2a | 7.19 | . |
10 | Co | 2a | 15 | Co | 2a | 5.63 | . |
10 | Co | 2a | 16 | Co | 2a | 3.72 | . |
10 | Co | 2a | 17 | Fe | 2b | 2.65 | . |
10 | Co | 2a | 18 | Fe | 2b | 9.21 | . |
10 | Co | 2a | 19 | Fe | 2b | 7.66 | . |
10 | Co | 2a | 20 | Fe | 2b | 2.63 | . |
10 | Co | 2a | 21 | Fe | 2a | 2.64 | . |
10 | Co | 2a | 22 | Fe | 2a | 7.16 | . |
10 | Co | 2a | 23 | Fe | 2b | 4.56 | . |
10 | Co | 2a | 24 | Fe | 2b | 5.64 | . |
11 | Co | 2b | 12 | Co | 2b | 9.23 | . |
11 | Co | 2b | 13 | Co | 2a | 5.83 | . |
11 | Co | 2b | 14 | Co | 2a | 4.40 | . |
11 | Co | 2b | 15 | Co | 2a | 9.18 | . |
11 | Co | 2b | 16 | Co | 2a | 2.65 | . |
11 | Co | 2b | 17 | Fe | 2b | 3.69 | . |
11 | Co | 2b | 18 | Fe | 2b | 5.66 | . |
11 | Co | 2b | 19 | Fe | 2b | 3.52 | . |
11 | Co | 2b | 20 | Fe | 2b | 5.82 | . |
11 | Co | 2b | 21 | Fe | 2a | 2.60 | . |
11 | Co | 2b | 22 | Fe | 2a | 7.70 | . |
11 | Co | 2b | 23 | Fe | 2b | 7.39 | . |
11 | Co | 2b | 24 | Fe | 2b | 2.49 | . |
12 | Co | 2b | 13 | Co | 2a | 4.40 | . |
12 | Co | 2b | 14 | Co | 2a | 5.83 | . |
12 | Co | 2b | 15 | Co | 2a | 2.65 | . |
12 | Co | 2b | 16 | Co | 2a | 9.18 | . |
12 | Co | 2b | 17 | Fe | 2b | 5.66 | . |
12 | Co | 2b | 18 | Fe | 2b | 3.69 | . |
12 | Co | 2b | 19 | Fe | 2b | 5.82 | . |
12 | Co | 2b | 20 | Fe | 2b | 3.52 | . |
12 | Co | 2b | 21 | Fe | 2a | 7.70 | . |
12 | Co | 2b | 22 | Fe | 2a | 2.60 | . |
12 | Co | 2b | 23 | Fe | 2b | 2.49 | . |
12 | Co | 2b | 24 | Fe | 2b | 7.39 | . |
13 | Co | 2a | 14 | Co | 2a | 9.23 | . |
13 | Co | 2a | 15 | Co | 2a | 3.47 | . |
13 | Co | 2a | 16 | Co | 2a | 5.87 | . |
13 | Co | 2a | 17 | Fe | 2b | 2.62 | . |
13 | Co | 2a | 18 | Fe | 2b | 7.67 | . |
13 | Co | 2a | 19 | Fe | 2b | 9.22 | . |
13 | Co | 2a | 20 | Fe | 2b | 2.65 | . |
13 | Co | 2a | 21 | Fe | 2a | 3.72 | . |
13 | Co | 2a | 22 | Fe | 2a | 5.63 | . |
13 | Co | 2a | 23 | Fe | 2b | 2.65 | . |
13 | Co | 2a | 24 | Fe | 2b | 7.64 | . |
14 | Co | 2a | 15 | Co | 2a | 5.87 | . |
14 | Co | 2a | 16 | Co | 2a | 3.47 | . |
14 | Co | 2a | 17 | Fe | 2b | 7.67 | . |
14 | Co | 2a | 18 | Fe | 2b | 2.62 | . |
14 | Co | 2a | 19 | Fe | 2b | 2.65 | . |
14 | Co | 2a | 20 | Fe | 2b | 9.22 | . |
14 | Co | 2a | 21 | Fe | 2a | 5.63 | . |
14 | Co | 2a | 22 | Fe | 2a | 3.72 | . |
14 | Co | 2a | 23 | Fe | 2b | 7.64 | . |
14 | Co | 2a | 24 | Fe | 2b | 2.65 | . |
15 | Co | 2a | 16 | Co | 2a | 9.23 | . |
15 | Co | 2a | 17 | Fe | 2b | 5.62 | . |
15 | Co | 2a | 18 | Fe | 2b | 4.57 | . |
15 | Co | 2a | 19 | Fe | 2b | 5.87 | . |
15 | Co | 2a | 20 | Fe | 2b | 4.37 | . |
15 | Co | 2a | 21 | Fe | 2a | 7.19 | . |
15 | Co | 2a | 22 | Fe | 2a | 2.63 | . |
15 | Co | 2a | 23 | Fe | 2b | 2.46 | . |
15 | Co | 2a | 24 | Fe | 2b | 7.89 | . |
16 | Co | 2a | 17 | Fe | 2b | 4.57 | . |
16 | Co | 2a | 18 | Fe | 2b | 5.62 | . |
16 | Co | 2a | 19 | Fe | 2b | 4.37 | . |
16 | Co | 2a | 20 | Fe | 2b | 5.87 | . |
16 | Co | 2a | 21 | Fe | 2a | 2.63 | . |
16 | Co | 2a | 22 | Fe | 2a | 7.19 | . |
16 | Co | 2a | 23 | Fe | 2b | 7.89 | . |
16 | Co | 2a | 24 | Fe | 2b | 2.46 | . |
17 | Fe | 2b | 18 | Fe | 2b | 9.23 | . |
17 | Fe | 2b | 19 | Fe | 2b | 7.21 | . |
17 | Fe | 2b | 20 | Fe | 2b | 2.61 | . |
17 | Fe | 2b | 21 | Fe | 2a | 2.66 | . |
17 | Fe | 2b | 22 | Fe | 2a | 7.62 | . |
17 | Fe | 2b | 23 | Fe | 2b | 3.70 | . |
17 | Fe | 2b | 24 | Fe | 2b | 5.65 | . |
18 | Fe | 2b | 19 | Fe | 2b | 2.61 | . |
18 | Fe | 2b | 20 | Fe | 2b | 7.21 | . |
18 | Fe | 2b | 21 | Fe | 2a | 7.62 | . |
18 | Fe | 2b | 22 | Fe | 2a | 2.66 | . |
18 | Fe | 2b | 23 | Fe | 2b | 5.65 | . |
18 | Fe | 2b | 24 | Fe | 2b | 3.70 | . |
19 | Fe | 2b | 20 | Fe | 2b | 9.23 | . |
19 | Fe | 2b | 21 | Fe | 2a | 5.64 | . |
19 | Fe | 2b | 22 | Fe | 2a | 4.56 | . |
19 | Fe | 2b | 23 | Fe | 2b | 7.16 | . |
19 | Fe | 2b | 24 | Fe | 2b | 2.65 | . |
20 | Fe | 2b | 21 | Fe | 2a | 4.56 | . |
20 | Fe | 2b | 22 | Fe | 2a | 5.64 | . |
20 | Fe | 2b | 23 | Fe | 2b | 2.65 | . |
20 | Fe | 2b | 24 | Fe | 2b | 7.16 | . |
21 | Fe | 2a | 22 | Fe | 2a | 9.23 | . |
21 | Fe | 2a | 23 | Fe | 2b | 5.89 | . |
21 | Fe | 2a | 24 | Fe | 2b | 4.35 | . |
22 | Fe | 2a | 23 | Fe | 2b | 4.35 | . |
22 | Fe | 2a | 24 | Fe | 2b | 5.89 | . |
23 | Fe | 2b | 24 | Fe | 2b | 9.23 | . |
DFT calculations |
|
LMTO-GF calculations |
|
References |
Phys. Rev. B 94, 224424 (2016). DOI: 10.1103/PhysRevB.94.224424 |