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) |
3.7686 |
b (Å) |
3.7058 |
c (Å) |
18.1026 |
α (deg.) |
90.000 |
β (deg.) |
90.000 |
γ (deg.) |
90.000 |
Volume (Å3) |
252.814 |
Density (g/cm3) |
7.947 |
DFT calculations (details) | |
---|---|
Formation energy (vs. elemental phases) |
-12.5 meV/atom |
Formation energy above hull |
54.6 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 |
36.52 μB/cell |
Averaged magnetic moment |
1.52 μB/atom |
Magnetic polarization, Js = μ0Ms |
1.68 T (= 1336.9 emu/cm3) |
LMTO-GF calculations (details) | |
---|---|
Curie temperature, TC |
|
DFT calculations (details) | |
---|---|
Magnetic anisotropy constant, Ka-c |
1.40 MJ/m3 (= 2.21 meV/cell) |
Magnetic anisotropy constant, Kb-c |
1.24 MJ/m3 (= 1.96 meV/cell) |
Magnetic anisotropy constant, Kb-a |
-0.16 MJ/m3 (= -0.25 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 | 0.792590 | 0.06 | . | . |
4 | N | 2a | 0.000000 | 0.500000 | 0.292590 | 0.06 | . | . |
5 | Co | 2a | 0.000000 | 0.000000 | 0.690550 | 1.22 | . | . |
6 | Co | 2a | 0.000000 | 0.500000 | 0.190550 | 1.22 | . | . |
7 | Co | 2a | 0.000000 | 0.000000 | 0.896680 | 1.28 | . | . |
8 | Co | 2a | 0.000000 | 0.500000 | 0.396680 | 1.28 | . | . |
9 | Co | 2b | 0.500000 | 0.000000 | 0.600410 | 1.74 | . | . |
10 | Co | 2b | 0.500000 | 0.500000 | 0.100410 | 1.74 | . | . |
11 | Co | 2a | 0.000000 | 0.000000 | 0.294700 | 1.14 | . | . |
12 | Co | 2a | 0.000000 | 0.500000 | 0.794700 | 1.14 | . | . |
13 | Co | 2a | 0.000000 | 0.000000 | 0.498630 | 1.19 | . | . |
14 | Co | 2a | 0.000000 | 0.500000 | 0.998630 | 1.19 | . | . |
15 | Co | 2a | 0.000000 | 0.000000 | 0.102530 | 1.27 | . | . |
16 | Co | 2a | 0.000000 | 0.500000 | 0.602530 | 1.27 | . | . |
17 | Fe | 2b | 0.500000 | 0.000000 | 0.395780 | 2.75 | . | . |
18 | Fe | 2b | 0.500000 | 0.500000 | 0.895780 | 2.75 | . | . |
19 | Fe | 2b | 0.500000 | 0.000000 | 0.001260 | 2.09 | . | . |
20 | Fe | 2b | 0.500000 | 0.500000 | 0.501260 | 2.09 | . | . |
21 | Fe | 2b | 0.500000 | 0.000000 | 0.795160 | 1.98 | . | . |
22 | Fe | 2b | 0.500000 | 0.500000 | 0.295160 | 1.98 | . | . |
23 | Fe | 2b | 0.500000 | 0.000000 | 0.191290 | 2.60 | . | . |
24 | Fe | 2b | 0.500000 | 0.500000 | 0.691290 | 2.60 | . | . |
site i | site j | distance (Å) | Jij (meV) | ||||
---|---|---|---|---|---|---|---|
1 | N | 2a | 2 | N | 2a | 9.24 | . |
1 | N | 2a | 3 | N | 2a | 3.75 | . |
1 | N | 2a | 4 | N | 2a | 5.61 | . |
1 | N | 2a | 5 | Co | 2a | 5.60 | . |
1 | N | 2a | 6 | Co | 2a | 3.92 | . |
1 | N | 2a | 7 | Co | 2a | 1.87 | . |
1 | N | 2a | 8 | Co | 2a | 7.42 | . |
1 | N | 2a | 9 | Co | 2b | 7.48 | . |
1 | N | 2a | 10 | Co | 2b | 3.21 | . |
1 | N | 2a | 11 | Co | 2a | 5.33 | . |
1 | N | 2a | 12 | Co | 2a | 4.15 | . |
1 | N | 2a | 13 | Co | 2a | 9.03 | . |
1 | N | 2a | 14 | Co | 2a | 1.85 | . |
1 | N | 2a | 15 | Co | 2a | 1.86 | . |
1 | N | 2a | 16 | Co | 2a | 7.43 | . |
1 | N | 2a | 17 | Fe | 2b | 7.41 | . |
1 | N | 2a | 18 | Fe | 2b | 3.25 | . |
1 | N | 2a | 19 | Fe | 2b | 1.88 | . |
1 | N | 2a | 20 | Fe | 2b | 9.41 | . |
1 | N | 2a | 21 | Fe | 2b | 4.16 | . |
1 | N | 2a | 22 | Fe | 2b | 5.96 | . |
1 | N | 2a | 23 | Fe | 2b | 3.94 | . |
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 | 5.60 | . |
2 | N | 2a | 7 | Co | 2a | 7.42 | . |
2 | N | 2a | 8 | Co | 2a | 1.87 | . |
2 | N | 2a | 9 | Co | 2b | 3.21 | . |
2 | N | 2a | 10 | Co | 2b | 7.48 | . |
2 | N | 2a | 11 | Co | 2a | 4.15 | . |
2 | N | 2a | 12 | Co | 2a | 5.33 | . |
2 | N | 2a | 13 | Co | 2a | 1.85 | . |
2 | N | 2a | 14 | Co | 2a | 9.03 | . |
2 | N | 2a | 15 | Co | 2a | 7.43 | . |
2 | N | 2a | 16 | Co | 2a | 1.86 | . |
2 | N | 2a | 17 | Fe | 2b | 3.25 | . |
2 | N | 2a | 18 | Fe | 2b | 7.41 | . |
2 | N | 2a | 19 | Fe | 2b | 9.41 | . |
2 | N | 2a | 20 | Fe | 2b | 1.88 | . |
2 | N | 2a | 21 | Fe | 2b | 5.96 | . |
2 | N | 2a | 22 | Fe | 2b | 4.16 | . |
2 | N | 2a | 23 | Fe | 2b | 6.18 | . |
2 | N | 2a | 24 | Fe | 2b | 3.94 | . |
3 | N | 2a | 4 | N | 2a | 9.24 | . |
3 | N | 2a | 5 | Co | 2a | 1.85 | . |
3 | N | 2a | 6 | Co | 2a | 7.44 | . |
3 | N | 2a | 7 | Co | 2a | 1.88 | . |
3 | N | 2a | 8 | Co | 2a | 7.40 | . |
3 | N | 2a | 9 | Co | 2b | 3.96 | . |
3 | N | 2a | 10 | Co | 2b | 6.17 | . |
3 | N | 2a | 11 | Co | 2a | 9.01 | . |
3 | N | 2a | 12 | Co | 2a | 1.85 | . |
3 | N | 2a | 13 | Co | 2a | 5.32 | . |
3 | N | 2a | 14 | Co | 2a | 4.16 | . |
3 | N | 2a | 15 | Co | 2a | 5.61 | . |
3 | N | 2a | 16 | Co | 2a | 3.91 | . |
3 | N | 2a | 17 | Fe | 2b | 7.43 | . |
3 | N | 2a | 18 | Fe | 2b | 3.24 | . |
3 | N | 2a | 19 | Fe | 2b | 4.22 | . |
3 | N | 2a | 20 | Fe | 2b | 5.90 | . |
3 | N | 2a | 21 | Fe | 2b | 1.88 | . |
3 | N | 2a | 22 | Fe | 2b | 9.38 | . |
3 | N | 2a | 23 | Fe | 2b | 7.46 | . |
3 | N | 2a | 24 | Fe | 2b | 3.22 | . |
4 | N | 2a | 5 | Co | 2a | 7.44 | . |
4 | N | 2a | 6 | Co | 2a | 1.85 | . |
4 | N | 2a | 7 | Co | 2a | 7.40 | . |
4 | N | 2a | 8 | Co | 2a | 1.88 | . |
4 | N | 2a | 9 | Co | 2b | 6.17 | . |
4 | N | 2a | 10 | Co | 2b | 3.96 | . |
4 | N | 2a | 11 | Co | 2a | 1.85 | . |
4 | N | 2a | 12 | Co | 2a | 9.01 | . |
4 | N | 2a | 13 | Co | 2a | 4.16 | . |
4 | N | 2a | 14 | Co | 2a | 5.32 | . |
4 | N | 2a | 15 | Co | 2a | 3.91 | . |
4 | N | 2a | 16 | Co | 2a | 5.61 | . |
4 | N | 2a | 17 | Fe | 2b | 3.24 | . |
4 | N | 2a | 18 | Fe | 2b | 7.43 | . |
4 | N | 2a | 19 | Fe | 2b | 5.90 | . |
4 | N | 2a | 20 | Fe | 2b | 4.22 | . |
4 | N | 2a | 21 | Fe | 2b | 9.38 | . |
4 | N | 2a | 22 | Fe | 2b | 1.88 | . |
4 | N | 2a | 23 | Fe | 2b | 3.22 | . |
4 | N | 2a | 24 | Fe | 2b | 7.46 | . |
5 | Co | 2a | 6 | Co | 2a | 9.24 | . |
5 | Co | 2a | 7 | Co | 2a | 3.73 | . |
5 | Co | 2a | 8 | Co | 2a | 5.63 | . |
5 | Co | 2a | 9 | Co | 2b | 2.49 | . |
5 | Co | 2a | 10 | Co | 2b | 7.88 | . |
5 | Co | 2a | 11 | Co | 2a | 7.17 | . |
5 | Co | 2a | 12 | Co | 2a | 2.64 | . |
5 | Co | 2a | 13 | Co | 2a | 3.47 | . |
5 | Co | 2a | 14 | Co | 2a | 5.88 | . |
5 | Co | 2a | 15 | Co | 2a | 7.46 | . |
5 | Co | 2a | 16 | Co | 2a | 2.44 | . |
5 | Co | 2a | 17 | Fe | 2b | 5.66 | . |
5 | Co | 2a | 18 | Fe | 2b | 4.56 | . |
5 | Co | 2a | 19 | Fe | 2b | 5.93 | . |
5 | Co | 2a | 20 | Fe | 2b | 4.33 | . |
5 | Co | 2a | 21 | Fe | 2b | 2.67 | . |
5 | Co | 2a | 22 | Fe | 2b | 7.63 | . |
5 | Co | 2a | 23 | Fe | 2b | 9.23 | . |
5 | Co | 2a | 24 | Fe | 2b | 2.64 | . |
6 | Co | 2a | 7 | Co | 2a | 5.63 | . |
6 | Co | 2a | 8 | Co | 2a | 3.73 | . |
6 | Co | 2a | 9 | Co | 2b | 7.88 | . |
6 | Co | 2a | 10 | Co | 2b | 2.49 | . |
6 | Co | 2a | 11 | Co | 2a | 2.64 | . |
6 | Co | 2a | 12 | Co | 2a | 7.17 | . |
6 | Co | 2a | 13 | Co | 2a | 5.88 | . |
6 | Co | 2a | 14 | Co | 2a | 3.47 | . |
6 | Co | 2a | 15 | Co | 2a | 2.44 | . |
6 | Co | 2a | 16 | Co | 2a | 7.46 | . |
6 | Co | 2a | 17 | Fe | 2b | 4.56 | . |
6 | Co | 2a | 18 | Fe | 2b | 5.66 | . |
6 | Co | 2a | 19 | Fe | 2b | 4.33 | . |
6 | Co | 2a | 20 | Fe | 2b | 5.93 | . |
6 | Co | 2a | 21 | Fe | 2b | 7.63 | . |
6 | Co | 2a | 22 | Fe | 2b | 2.67 | . |
6 | Co | 2a | 23 | Fe | 2b | 2.64 | . |
6 | Co | 2a | 24 | Fe | 2b | 9.23 | . |
7 | Co | 2a | 8 | Co | 2a | 9.24 | . |
7 | Co | 2a | 9 | Co | 2b | 5.68 | . |
7 | Co | 2a | 10 | Co | 2b | 4.54 | . |
7 | Co | 2a | 11 | Co | 2a | 7.21 | . |
7 | Co | 2a | 12 | Co | 2a | 2.62 | . |
7 | Co | 2a | 13 | Co | 2a | 7.21 | . |
7 | Co | 2a | 14 | Co | 2a | 2.62 | . |
7 | Co | 2a | 15 | Co | 2a | 3.73 | . |
7 | Co | 2a | 16 | Co | 2a | 5.64 | . |
7 | Co | 2a | 17 | Fe | 2b | 9.23 | . |
7 | Co | 2a | 18 | Fe | 2b | 2.64 | . |
7 | Co | 2a | 19 | Fe | 2b | 2.67 | . |
7 | Co | 2a | 20 | Fe | 2b | 7.63 | . |
7 | Co | 2a | 21 | Fe | 2b | 2.63 | . |
7 | Co | 2a | 22 | Fe | 2b | 7.68 | . |
7 | Co | 2a | 23 | Fe | 2b | 5.66 | . |
7 | Co | 2a | 24 | Fe | 2b | 4.56 | . |
8 | Co | 2a | 9 | Co | 2b | 4.54 | . |
8 | Co | 2a | 10 | Co | 2b | 5.68 | . |
8 | Co | 2a | 11 | Co | 2a | 2.62 | . |
8 | Co | 2a | 12 | Co | 2a | 7.21 | . |
8 | Co | 2a | 13 | Co | 2a | 2.62 | . |
8 | Co | 2a | 14 | Co | 2a | 7.21 | . |
8 | Co | 2a | 15 | Co | 2a | 5.64 | . |
8 | Co | 2a | 16 | Co | 2a | 3.73 | . |
8 | Co | 2a | 17 | Fe | 2b | 2.64 | . |
8 | Co | 2a | 18 | Fe | 2b | 9.23 | . |
8 | Co | 2a | 19 | Fe | 2b | 7.63 | . |
8 | Co | 2a | 20 | Fe | 2b | 2.67 | . |
8 | Co | 2a | 21 | Fe | 2b | 7.68 | . |
8 | Co | 2a | 22 | Fe | 2b | 2.63 | . |
8 | Co | 2a | 23 | Fe | 2b | 4.56 | . |
8 | Co | 2a | 24 | Fe | 2b | 5.66 | . |
9 | Co | 2b | 10 | Co | 2b | 9.24 | . |
9 | Co | 2b | 11 | Co | 2a | 5.85 | . |
9 | Co | 2b | 12 | Co | 2a | 4.40 | . |
9 | Co | 2b | 13 | Co | 2a | 2.64 | . |
9 | Co | 2b | 14 | Co | 2a | 7.68 | . |
9 | Co | 2b | 15 | Co | 2a | 9.21 | . |
9 | Co | 2b | 16 | Co | 2a | 2.64 | . |
9 | Co | 2b | 17 | Fe | 2b | 3.70 | . |
9 | Co | 2b | 18 | Fe | 2b | 5.66 | . |
9 | Co | 2b | 19 | Fe | 2b | 7.26 | . |
9 | Co | 2b | 20 | Fe | 2b | 2.58 | . |
9 | Co | 2b | 21 | Fe | 2b | 3.53 | . |
9 | Co | 2b | 22 | Fe | 2b | 5.83 | . |
9 | Co | 2b | 23 | Fe | 2b | 7.41 | . |
9 | Co | 2b | 24 | Fe | 2b | 2.48 | . |
10 | Co | 2b | 11 | Co | 2a | 4.40 | . |
10 | Co | 2b | 12 | Co | 2a | 5.85 | . |
10 | Co | 2b | 13 | Co | 2a | 7.68 | . |
10 | Co | 2b | 14 | Co | 2a | 2.64 | . |
10 | Co | 2b | 15 | Co | 2a | 2.64 | . |
10 | Co | 2b | 16 | Co | 2a | 9.21 | . |
10 | Co | 2b | 17 | Fe | 2b | 5.66 | . |
10 | Co | 2b | 18 | Fe | 2b | 3.70 | . |
10 | Co | 2b | 19 | Fe | 2b | 2.58 | . |
10 | Co | 2b | 20 | Fe | 2b | 7.26 | . |
10 | Co | 2b | 21 | Fe | 2b | 5.83 | . |
10 | Co | 2b | 22 | Fe | 2b | 3.53 | . |
10 | Co | 2b | 23 | Fe | 2b | 2.48 | . |
10 | Co | 2b | 24 | Fe | 2b | 7.41 | . |
11 | Co | 2a | 12 | Co | 2a | 9.24 | . |
11 | Co | 2a | 13 | Co | 2a | 3.69 | . |
11 | Co | 2a | 14 | Co | 2a | 5.67 | . |
11 | Co | 2a | 15 | Co | 2a | 3.48 | . |
11 | Co | 2a | 16 | Co | 2a | 5.87 | . |
11 | Co | 2a | 17 | Fe | 2b | 2.63 | . |
11 | Co | 2a | 18 | Fe | 2b | 7.69 | . |
11 | Co | 2a | 19 | Fe | 2b | 5.64 | . |
11 | Co | 2a | 20 | Fe | 2b | 4.58 | . |
11 | Co | 2a | 21 | Fe | 2b | 9.24 | . |
11 | Co | 2a | 22 | Fe | 2b | 2.64 | . |
11 | Co | 2a | 23 | Fe | 2b | 2.66 | . |
11 | Co | 2a | 24 | Fe | 2b | 7.65 | . |
12 | Co | 2a | 13 | Co | 2a | 5.67 | . |
12 | Co | 2a | 14 | Co | 2a | 3.69 | . |
12 | Co | 2a | 15 | Co | 2a | 5.87 | . |
12 | Co | 2a | 16 | Co | 2a | 3.48 | . |
12 | Co | 2a | 17 | Fe | 2b | 7.69 | . |
12 | Co | 2a | 18 | Fe | 2b | 2.63 | . |
12 | Co | 2a | 19 | Fe | 2b | 4.58 | . |
12 | Co | 2a | 20 | Fe | 2b | 5.64 | . |
12 | Co | 2a | 21 | Fe | 2b | 2.64 | . |
12 | Co | 2a | 22 | Fe | 2b | 9.24 | . |
12 | Co | 2a | 23 | Fe | 2b | 7.65 | . |
12 | Co | 2a | 24 | Fe | 2b | 2.66 | . |
13 | Co | 2a | 14 | Co | 2a | 9.24 | . |
13 | Co | 2a | 15 | Co | 2a | 7.17 | . |
13 | Co | 2a | 16 | Co | 2a | 2.64 | . |
13 | Co | 2a | 17 | Fe | 2b | 2.65 | . |
13 | Co | 2a | 18 | Fe | 2b | 7.66 | . |
13 | Co | 2a | 19 | Fe | 2b | 9.20 | . |
13 | Co | 2a | 20 | Fe | 2b | 2.64 | . |
13 | Co | 2a | 21 | Fe | 2b | 5.69 | . |
13 | Co | 2a | 22 | Fe | 2b | 4.53 | . |
13 | Co | 2a | 23 | Fe | 2b | 5.87 | . |
13 | Co | 2a | 24 | Fe | 2b | 4.38 | . |
14 | Co | 2a | 15 | Co | 2a | 2.64 | . |
14 | Co | 2a | 16 | Co | 2a | 7.17 | . |
14 | Co | 2a | 17 | Fe | 2b | 7.66 | . |
14 | Co | 2a | 18 | Fe | 2b | 2.65 | . |
14 | Co | 2a | 19 | Fe | 2b | 2.64 | . |
14 | Co | 2a | 20 | Fe | 2b | 9.20 | . |
14 | Co | 2a | 21 | Fe | 2b | 4.53 | . |
14 | Co | 2a | 22 | Fe | 2b | 5.69 | . |
14 | Co | 2a | 23 | Fe | 2b | 4.38 | . |
14 | Co | 2a | 24 | Fe | 2b | 5.87 | . |
15 | Co | 2a | 16 | Co | 2a | 9.24 | . |
15 | Co | 2a | 17 | Fe | 2b | 5.63 | . |
15 | Co | 2a | 18 | Fe | 2b | 4.58 | . |
15 | Co | 2a | 19 | Fe | 2b | 2.63 | . |
15 | Co | 2a | 20 | Fe | 2b | 7.69 | . |
15 | Co | 2a | 21 | Fe | 2b | 5.87 | . |
15 | Co | 2a | 22 | Fe | 2b | 4.38 | . |
15 | Co | 2a | 23 | Fe | 2b | 2.48 | . |
15 | Co | 2a | 24 | Fe | 2b | 7.90 | . |
16 | Co | 2a | 17 | Fe | 2b | 4.58 | . |
16 | Co | 2a | 18 | Fe | 2b | 5.63 | . |
16 | Co | 2a | 19 | Fe | 2b | 7.69 | . |
16 | Co | 2a | 20 | Fe | 2b | 2.63 | . |
16 | Co | 2a | 21 | Fe | 2b | 4.38 | . |
16 | Co | 2a | 22 | Fe | 2b | 5.87 | . |
16 | Co | 2a | 23 | Fe | 2b | 7.90 | . |
16 | Co | 2a | 24 | Fe | 2b | 2.48 | . |
17 | Fe | 2b | 18 | Fe | 2b | 9.24 | . |
17 | Fe | 2b | 19 | Fe | 2b | 7.14 | . |
17 | Fe | 2b | 20 | Fe | 2b | 2.66 | . |
17 | Fe | 2b | 21 | Fe | 2b | 7.23 | . |
17 | Fe | 2b | 22 | Fe | 2b | 2.60 | . |
17 | Fe | 2b | 23 | Fe | 2b | 3.70 | . |
17 | Fe | 2b | 24 | Fe | 2b | 5.66 | . |
18 | Fe | 2b | 19 | Fe | 2b | 2.66 | . |
18 | Fe | 2b | 20 | Fe | 2b | 7.14 | . |
18 | Fe | 2b | 21 | Fe | 2b | 2.60 | . |
18 | Fe | 2b | 22 | Fe | 2b | 7.23 | . |
18 | Fe | 2b | 23 | Fe | 2b | 5.66 | . |
18 | Fe | 2b | 24 | Fe | 2b | 3.70 | . |
19 | Fe | 2b | 20 | Fe | 2b | 9.24 | . |
19 | Fe | 2b | 21 | Fe | 2b | 3.73 | . |
19 | Fe | 2b | 22 | Fe | 2b | 5.63 | . |
19 | Fe | 2b | 23 | Fe | 2b | 3.44 | . |
19 | Fe | 2b | 24 | Fe | 2b | 5.91 | . |
20 | Fe | 2b | 21 | Fe | 2b | 5.63 | . |
20 | Fe | 2b | 22 | Fe | 2b | 3.73 | . |
20 | Fe | 2b | 23 | Fe | 2b | 5.91 | . |
20 | Fe | 2b | 24 | Fe | 2b | 3.44 | . |
21 | Fe | 2b | 22 | Fe | 2b | 9.24 | . |
21 | Fe | 2b | 23 | Fe | 2b | 7.17 | . |
21 | Fe | 2b | 24 | Fe | 2b | 2.64 | . |
22 | Fe | 2b | 23 | Fe | 2b | 2.64 | . |
22 | Fe | 2b | 24 | Fe | 2b | 7.17 | . |
23 | Fe | 2b | 24 | Fe | 2b | 9.24 | . |
DFT calculations |
|
LMTO-GF calculations |
|
References |
Phys. Rev. B 94, 224424 (2016). DOI: 10.1103/PhysRevB.94.224424 |