Crystal system |
orthorhombic |
Space group number |
38 |
Hermann-Mauguin |
Amm2 |
Hall |
A 2 -2 |
Point group |
mm2 |
Normalized formula |
Fe3Co2N |
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) |
3.7569 |
b (Å) |
3.7361 |
c (Å) |
18.0670 |
α (deg.) |
90.000 |
β (deg.) |
90.000 |
γ (deg.) |
90.000 |
Volume (Å3) |
253.595 |
Density (g/cm3) |
7.842 |
DFT calculations (details) | |
---|---|
Formation energy (vs. elemental phases) |
-18.5 meV/atom |
Formation energy above hull |
71.4 meV/atom |
Compounds with the same formula: Fe3Co2N |
11 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 |
37.78 μB/cell |
Averaged magnetic moment |
1.57 μB/atom |
Magnetic polarization, Js = μ0Ms |
1.74 T (= 1384.6 emu/cm3) |
LMTO-GF calculations (details) | |
---|---|
Curie temperature, TC |
|
DFT calculations (details) | |
---|---|
Magnetic anisotropy constant, Ka-c |
0.90 MJ/m3 (= 1.43 meV/cell) |
Magnetic anisotropy constant, Kb-c |
1.09 MJ/m3 (= 1.72 meV/cell) |
Magnetic anisotropy constant, Kb-a |
0.18 MJ/m3 (= 0.29 meV/cell) |
Magnetic easy axis |
c |
Magnetic hardness parameter, κ |
0.61 |
index | species | w | x | y | z | m (μB) | Esoc100 (meV) | Esoc001 (meV) |
---|---|---|---|---|---|---|---|---|
1 | N | 2a | 0.000000 | 0.000000 | 0.000000 | 0.01 | . | . |
2 | N | 2a | 0.000000 | 0.500000 | 0.500000 | 0.01 | . | . |
3 | N | 2a | 0.000000 | 0.000000 | 0.207640 | 0.01 | . | . |
4 | N | 2a | 0.000000 | 0.500000 | 0.707640 | 0.01 | . | . |
5 | Co | 2a | 0.000000 | 0.000000 | 0.896630 | 1.18 | . | . |
6 | Co | 2a | 0.000000 | 0.500000 | 0.396630 | 1.18 | . | . |
7 | Co | 2a | 0.000000 | 0.000000 | 0.104080 | 1.08 | . | . |
8 | Co | 2a | 0.000000 | 0.500000 | 0.604080 | 1.08 | . | . |
9 | Co | 2b | 0.500000 | 0.000000 | 0.807780 | 1.74 | . | . |
10 | Co | 2b | 0.500000 | 0.500000 | 0.307780 | 1.74 | . | . |
11 | Co | 2a | 0.000000 | 0.000000 | 0.311030 | 1.19 | . | . |
12 | Co | 2a | 0.000000 | 0.500000 | 0.811030 | 1.19 | . | . |
13 | Fe | 2b | 0.500000 | 0.000000 | 0.603650 | 2.71 | . | . |
14 | Fe | 2b | 0.500000 | 0.500000 | 0.103650 | 2.71 | . | . |
15 | Fe | 2b | 0.500000 | 0.000000 | 0.208560 | 1.96 | . | . |
16 | Fe | 2b | 0.500000 | 0.500000 | 0.708560 | 1.96 | . | . |
17 | Fe | 2b | 0.500000 | 0.000000 | 0.001480 | 1.87 | . | . |
18 | Fe | 2b | 0.500000 | 0.500000 | 0.501480 | 1.87 | . | . |
19 | Fe | 2a | 0.000000 | 0.000000 | 0.501270 | 1.76 | . | . |
20 | Fe | 2a | 0.000000 | 0.500000 | 0.001270 | 1.76 | . | . |
21 | Fe | 2a | 0.000000 | 0.000000 | 0.707660 | 1.84 | . | . |
22 | Fe | 2a | 0.000000 | 0.500000 | 0.207660 | 1.84 | . | . |
23 | Fe | 2b | 0.500000 | 0.000000 | 0.398230 | 2.55 | . | . |
24 | Fe | 2b | 0.500000 | 0.500000 | 0.898230 | 2.55 | . | . |
site i | site j | distance (Å) | Jij (meV) | ||||
---|---|---|---|---|---|---|---|
1 | N | 2a | 2 | N | 2a | 9.22 | . |
1 | N | 2a | 3 | N | 2a | 3.75 | . |
1 | N | 2a | 4 | N | 2a | 5.60 | . |
1 | N | 2a | 5 | Co | 2a | 1.87 | . |
1 | N | 2a | 6 | Co | 2a | 7.41 | . |
1 | N | 2a | 7 | Co | 2a | 1.88 | . |
1 | N | 2a | 8 | Co | 2a | 7.39 | . |
1 | N | 2a | 9 | Co | 2b | 3.95 | . |
1 | N | 2a | 10 | Co | 2b | 6.16 | . |
1 | N | 2a | 11 | Co | 2a | 5.62 | . |
1 | N | 2a | 12 | Co | 2a | 3.89 | . |
1 | N | 2a | 13 | Fe | 2b | 7.40 | . |
1 | N | 2a | 14 | Fe | 2b | 3.24 | . |
1 | N | 2a | 15 | Fe | 2b | 4.21 | . |
1 | N | 2a | 16 | Fe | 2b | 5.89 | . |
1 | N | 2a | 17 | Fe | 2b | 1.88 | . |
1 | N | 2a | 18 | Fe | 2b | 9.39 | . |
1 | N | 2a | 19 | Fe | 2a | 9.01 | . |
1 | N | 2a | 20 | Fe | 2a | 1.87 | . |
1 | N | 2a | 21 | Fe | 2a | 5.28 | . |
1 | N | 2a | 22 | Fe | 2a | 4.19 | . |
1 | N | 2a | 23 | Fe | 2b | 7.44 | . |
1 | N | 2a | 24 | Fe | 2b | 3.22 | . |
2 | N | 2a | 3 | N | 2a | 5.60 | . |
2 | N | 2a | 4 | N | 2a | 3.75 | . |
2 | N | 2a | 5 | Co | 2a | 7.41 | . |
2 | N | 2a | 6 | Co | 2a | 1.87 | . |
2 | N | 2a | 7 | Co | 2a | 7.39 | . |
2 | N | 2a | 8 | Co | 2a | 1.88 | . |
2 | N | 2a | 9 | Co | 2b | 6.16 | . |
2 | N | 2a | 10 | Co | 2b | 3.95 | . |
2 | N | 2a | 11 | Co | 2a | 3.89 | . |
2 | N | 2a | 12 | Co | 2a | 5.62 | . |
2 | N | 2a | 13 | Fe | 2b | 3.24 | . |
2 | N | 2a | 14 | Fe | 2b | 7.40 | . |
2 | N | 2a | 15 | Fe | 2b | 5.89 | . |
2 | N | 2a | 16 | Fe | 2b | 4.21 | . |
2 | N | 2a | 17 | Fe | 2b | 9.39 | . |
2 | N | 2a | 18 | Fe | 2b | 1.88 | . |
2 | N | 2a | 19 | Fe | 2a | 1.87 | . |
2 | N | 2a | 20 | Fe | 2a | 9.01 | . |
2 | N | 2a | 21 | Fe | 2a | 4.19 | . |
2 | N | 2a | 22 | Fe | 2a | 5.28 | . |
2 | N | 2a | 23 | Fe | 2b | 3.22 | . |
2 | N | 2a | 24 | Fe | 2b | 7.44 | . |
3 | N | 2a | 4 | N | 2a | 9.22 | . |
3 | N | 2a | 5 | Co | 2a | 5.62 | . |
3 | N | 2a | 6 | Co | 2a | 3.89 | . |
3 | N | 2a | 7 | Co | 2a | 1.87 | . |
3 | N | 2a | 8 | Co | 2a | 7.40 | . |
3 | N | 2a | 9 | Co | 2b | 7.46 | . |
3 | N | 2a | 10 | Co | 2b | 3.21 | . |
3 | N | 2a | 11 | Co | 2a | 1.87 | . |
3 | N | 2a | 12 | Co | 2a | 7.41 | . |
3 | N | 2a | 13 | Fe | 2b | 7.40 | . |
3 | N | 2a | 14 | Fe | 2b | 3.25 | . |
3 | N | 2a | 15 | Fe | 2b | 1.88 | . |
3 | N | 2a | 16 | Fe | 2b | 9.40 | . |
3 | N | 2a | 17 | Fe | 2b | 4.17 | . |
3 | N | 2a | 18 | Fe | 2b | 5.93 | . |
3 | N | 2a | 19 | Fe | 2a | 5.31 | . |
3 | N | 2a | 20 | Fe | 2a | 4.17 | . |
3 | N | 2a | 21 | Fe | 2a | 9.03 | . |
3 | N | 2a | 22 | Fe | 2a | 1.87 | . |
3 | N | 2a | 23 | Fe | 2b | 3.92 | . |
3 | N | 2a | 24 | Fe | 2b | 6.19 | . |
4 | N | 2a | 5 | Co | 2a | 3.89 | . |
4 | N | 2a | 6 | Co | 2a | 5.62 | . |
4 | N | 2a | 7 | Co | 2a | 7.40 | . |
4 | N | 2a | 8 | Co | 2a | 1.87 | . |
4 | N | 2a | 9 | Co | 2b | 3.21 | . |
4 | N | 2a | 10 | Co | 2b | 7.46 | . |
4 | N | 2a | 11 | Co | 2a | 7.41 | . |
4 | N | 2a | 12 | Co | 2a | 1.87 | . |
4 | N | 2a | 13 | Fe | 2b | 3.25 | . |
4 | N | 2a | 14 | Fe | 2b | 7.40 | . |
4 | N | 2a | 15 | Fe | 2b | 9.40 | . |
4 | N | 2a | 16 | Fe | 2b | 1.88 | . |
4 | N | 2a | 17 | Fe | 2b | 5.93 | . |
4 | N | 2a | 18 | Fe | 2b | 4.17 | . |
4 | N | 2a | 19 | Fe | 2a | 4.17 | . |
4 | N | 2a | 20 | Fe | 2a | 5.31 | . |
4 | N | 2a | 21 | Fe | 2a | 1.87 | . |
4 | N | 2a | 22 | Fe | 2a | 9.03 | . |
4 | N | 2a | 23 | Fe | 2b | 6.19 | . |
4 | N | 2a | 24 | Fe | 2b | 3.92 | . |
5 | Co | 2a | 6 | Co | 2a | 9.22 | . |
5 | Co | 2a | 7 | Co | 2a | 3.75 | . |
5 | Co | 2a | 8 | Co | 2a | 5.61 | . |
5 | Co | 2a | 9 | Co | 2b | 2.47 | . |
5 | Co | 2a | 10 | Co | 2b | 7.89 | . |
5 | Co | 2a | 11 | Co | 2a | 7.49 | . |
5 | Co | 2a | 12 | Co | 2a | 2.43 | . |
5 | Co | 2a | 13 | Fe | 2b | 5.62 | . |
5 | Co | 2a | 14 | Fe | 2b | 4.58 | . |
5 | Co | 2a | 15 | Fe | 2b | 5.94 | . |
5 | Co | 2a | 16 | Fe | 2b | 4.31 | . |
5 | Co | 2a | 17 | Fe | 2b | 2.67 | . |
5 | Co | 2a | 18 | Fe | 2b | 7.61 | . |
5 | Co | 2a | 19 | Fe | 2a | 7.14 | . |
5 | Co | 2a | 20 | Fe | 2a | 2.66 | . |
5 | Co | 2a | 21 | Fe | 2a | 3.41 | . |
5 | Co | 2a | 22 | Fe | 2a | 5.92 | . |
5 | Co | 2a | 23 | Fe | 2b | 9.20 | . |
5 | Co | 2a | 24 | Fe | 2b | 2.65 | . |
6 | Co | 2a | 7 | Co | 2a | 5.61 | . |
6 | Co | 2a | 8 | Co | 2a | 3.75 | . |
6 | Co | 2a | 9 | Co | 2b | 7.89 | . |
6 | Co | 2a | 10 | Co | 2b | 2.47 | . |
6 | Co | 2a | 11 | Co | 2a | 2.43 | . |
6 | Co | 2a | 12 | Co | 2a | 7.49 | . |
6 | Co | 2a | 13 | Fe | 2b | 4.58 | . |
6 | Co | 2a | 14 | Fe | 2b | 5.62 | . |
6 | Co | 2a | 15 | Fe | 2b | 4.31 | . |
6 | Co | 2a | 16 | Fe | 2b | 5.94 | . |
6 | Co | 2a | 17 | Fe | 2b | 7.61 | . |
6 | Co | 2a | 18 | Fe | 2b | 2.67 | . |
6 | Co | 2a | 19 | Fe | 2a | 2.66 | . |
6 | Co | 2a | 20 | Fe | 2a | 7.14 | . |
6 | Co | 2a | 21 | Fe | 2a | 5.92 | . |
6 | Co | 2a | 22 | Fe | 2a | 3.41 | . |
6 | Co | 2a | 23 | Fe | 2b | 2.65 | . |
6 | Co | 2a | 24 | Fe | 2b | 9.20 | . |
7 | Co | 2a | 8 | Co | 2a | 9.22 | . |
7 | Co | 2a | 9 | Co | 2b | 5.67 | . |
7 | Co | 2a | 10 | Co | 2b | 4.53 | . |
7 | Co | 2a | 11 | Co | 2a | 3.74 | . |
7 | Co | 2a | 12 | Co | 2a | 5.61 | . |
7 | Co | 2a | 13 | Fe | 2b | 9.22 | . |
7 | Co | 2a | 14 | Fe | 2b | 2.65 | . |
7 | Co | 2a | 15 | Fe | 2b | 2.66 | . |
7 | Co | 2a | 16 | Fe | 2b | 7.62 | . |
7 | Co | 2a | 17 | Fe | 2b | 2.64 | . |
7 | Co | 2a | 18 | Fe | 2b | 7.65 | . |
7 | Co | 2a | 19 | Fe | 2a | 7.18 | . |
7 | Co | 2a | 20 | Fe | 2a | 2.63 | . |
7 | Co | 2a | 21 | Fe | 2a | 7.16 | . |
7 | Co | 2a | 22 | Fe | 2a | 2.64 | . |
7 | Co | 2a | 23 | Fe | 2b | 5.64 | . |
7 | Co | 2a | 24 | Fe | 2b | 4.57 | . |
8 | Co | 2a | 9 | Co | 2b | 4.53 | . |
8 | Co | 2a | 10 | Co | 2b | 5.67 | . |
8 | Co | 2a | 11 | Co | 2a | 5.61 | . |
8 | Co | 2a | 12 | Co | 2a | 3.74 | . |
8 | Co | 2a | 13 | Fe | 2b | 2.65 | . |
8 | Co | 2a | 14 | Fe | 2b | 9.22 | . |
8 | Co | 2a | 15 | Fe | 2b | 7.62 | . |
8 | Co | 2a | 16 | Fe | 2b | 2.66 | . |
8 | Co | 2a | 17 | Fe | 2b | 7.65 | . |
8 | Co | 2a | 18 | Fe | 2b | 2.64 | . |
8 | Co | 2a | 19 | Fe | 2a | 2.63 | . |
8 | Co | 2a | 20 | Fe | 2a | 7.18 | . |
8 | Co | 2a | 21 | Fe | 2a | 2.64 | . |
8 | Co | 2a | 22 | Fe | 2a | 7.16 | . |
8 | Co | 2a | 23 | Fe | 2b | 4.57 | . |
8 | Co | 2a | 24 | Fe | 2b | 5.64 | . |
9 | Co | 2b | 10 | Co | 2b | 9.22 | . |
9 | Co | 2b | 11 | Co | 2a | 9.17 | . |
9 | Co | 2b | 12 | Co | 2a | 2.65 | . |
9 | Co | 2b | 13 | Fe | 2b | 3.69 | . |
9 | Co | 2b | 14 | Fe | 2b | 5.66 | . |
9 | Co | 2b | 15 | Fe | 2b | 7.24 | . |
9 | Co | 2b | 16 | Fe | 2b | 2.59 | . |
9 | Co | 2b | 17 | Fe | 2b | 3.50 | . |
9 | Co | 2b | 18 | Fe | 2b | 5.84 | . |
9 | Co | 2b | 19 | Fe | 2a | 5.85 | . |
9 | Co | 2b | 20 | Fe | 2a | 4.39 | . |
9 | Co | 2b | 21 | Fe | 2a | 2.61 | . |
9 | Co | 2b | 22 | Fe | 2a | 7.70 | . |
9 | Co | 2b | 23 | Fe | 2b | 7.40 | . |
9 | Co | 2b | 24 | Fe | 2b | 2.48 | . |
10 | Co | 2b | 11 | Co | 2a | 2.65 | . |
10 | Co | 2b | 12 | Co | 2a | 9.17 | . |
10 | Co | 2b | 13 | Fe | 2b | 5.66 | . |
10 | Co | 2b | 14 | Fe | 2b | 3.69 | . |
10 | Co | 2b | 15 | Fe | 2b | 2.59 | . |
10 | Co | 2b | 16 | Fe | 2b | 7.24 | . |
10 | Co | 2b | 17 | Fe | 2b | 5.84 | . |
10 | Co | 2b | 18 | Fe | 2b | 3.50 | . |
10 | Co | 2b | 19 | Fe | 2a | 4.39 | . |
10 | Co | 2b | 20 | Fe | 2a | 5.85 | . |
10 | Co | 2b | 21 | Fe | 2a | 7.70 | . |
10 | Co | 2b | 22 | Fe | 2a | 2.61 | . |
10 | Co | 2b | 23 | Fe | 2b | 2.48 | . |
10 | Co | 2b | 24 | Fe | 2b | 7.40 | . |
11 | Co | 2a | 12 | Co | 2a | 9.22 | . |
11 | Co | 2a | 13 | Fe | 2b | 5.61 | . |
11 | Co | 2a | 14 | Fe | 2b | 4.59 | . |
11 | Co | 2a | 15 | Fe | 2b | 2.64 | . |
11 | Co | 2a | 16 | Fe | 2b | 7.66 | . |
11 | Co | 2a | 17 | Fe | 2b | 5.90 | . |
11 | Co | 2a | 18 | Fe | 2b | 4.34 | . |
11 | Co | 2a | 19 | Fe | 2a | 3.44 | . |
11 | Co | 2a | 20 | Fe | 2a | 5.90 | . |
11 | Co | 2a | 21 | Fe | 2a | 7.17 | . |
11 | Co | 2a | 22 | Fe | 2a | 2.64 | . |
11 | Co | 2a | 23 | Fe | 2b | 2.45 | . |
11 | Co | 2a | 24 | Fe | 2b | 7.91 | . |
12 | Co | 2a | 13 | Fe | 2b | 4.59 | . |
12 | Co | 2a | 14 | Fe | 2b | 5.61 | . |
12 | Co | 2a | 15 | Fe | 2b | 7.66 | . |
12 | Co | 2a | 16 | Fe | 2b | 2.64 | . |
12 | Co | 2a | 17 | Fe | 2b | 4.34 | . |
12 | Co | 2a | 18 | Fe | 2b | 5.90 | . |
12 | Co | 2a | 19 | Fe | 2a | 5.90 | . |
12 | Co | 2a | 20 | Fe | 2a | 3.44 | . |
12 | Co | 2a | 21 | Fe | 2a | 2.64 | . |
12 | Co | 2a | 22 | Fe | 2a | 7.17 | . |
12 | Co | 2a | 23 | Fe | 2b | 7.91 | . |
12 | Co | 2a | 24 | Fe | 2b | 2.45 | . |
13 | Fe | 2b | 14 | Fe | 2b | 9.22 | . |
13 | Fe | 2b | 15 | Fe | 2b | 7.14 | . |
13 | Fe | 2b | 16 | Fe | 2b | 2.66 | . |
13 | Fe | 2b | 17 | Fe | 2b | 7.19 | . |
13 | Fe | 2b | 18 | Fe | 2b | 2.63 | . |
13 | Fe | 2b | 19 | Fe | 2a | 2.64 | . |
13 | Fe | 2b | 20 | Fe | 2a | 7.66 | . |
13 | Fe | 2b | 21 | Fe | 2a | 2.66 | . |
13 | Fe | 2b | 22 | Fe | 2a | 7.63 | . |
13 | Fe | 2b | 23 | Fe | 2b | 3.71 | . |
13 | Fe | 2b | 24 | Fe | 2b | 5.64 | . |
14 | Fe | 2b | 15 | Fe | 2b | 2.66 | . |
14 | Fe | 2b | 16 | Fe | 2b | 7.14 | . |
14 | Fe | 2b | 17 | Fe | 2b | 2.63 | . |
14 | Fe | 2b | 18 | Fe | 2b | 7.19 | . |
14 | Fe | 2b | 19 | Fe | 2a | 7.66 | . |
14 | Fe | 2b | 20 | Fe | 2a | 2.64 | . |
14 | Fe | 2b | 21 | Fe | 2a | 7.63 | . |
14 | Fe | 2b | 22 | Fe | 2a | 2.66 | . |
14 | Fe | 2b | 23 | Fe | 2b | 5.64 | . |
14 | Fe | 2b | 24 | Fe | 2b | 3.71 | . |
15 | Fe | 2b | 16 | Fe | 2b | 9.22 | . |
15 | Fe | 2b | 17 | Fe | 2b | 3.74 | . |
15 | Fe | 2b | 18 | Fe | 2b | 5.61 | . |
15 | Fe | 2b | 19 | Fe | 2a | 5.61 | . |
15 | Fe | 2b | 20 | Fe | 2a | 4.59 | . |
15 | Fe | 2b | 21 | Fe | 2a | 9.21 | . |
15 | Fe | 2b | 22 | Fe | 2a | 2.65 | . |
15 | Fe | 2b | 23 | Fe | 2b | 3.43 | . |
15 | Fe | 2b | 24 | Fe | 2b | 5.91 | . |
16 | Fe | 2b | 17 | Fe | 2b | 5.61 | . |
16 | Fe | 2b | 18 | Fe | 2b | 3.74 | . |
16 | Fe | 2b | 19 | Fe | 2a | 4.59 | . |
16 | Fe | 2b | 20 | Fe | 2a | 5.61 | . |
16 | Fe | 2b | 21 | Fe | 2a | 2.65 | . |
16 | Fe | 2b | 22 | Fe | 2a | 9.21 | . |
16 | Fe | 2b | 23 | Fe | 2b | 5.91 | . |
16 | Fe | 2b | 24 | Fe | 2b | 3.43 | . |
17 | Fe | 2b | 18 | Fe | 2b | 9.22 | . |
17 | Fe | 2b | 19 | Fe | 2a | 9.22 | . |
17 | Fe | 2b | 20 | Fe | 2a | 2.65 | . |
17 | Fe | 2b | 21 | Fe | 2a | 5.63 | . |
17 | Fe | 2b | 22 | Fe | 2a | 4.57 | . |
17 | Fe | 2b | 23 | Fe | 2b | 7.17 | . |
17 | Fe | 2b | 24 | Fe | 2b | 2.64 | . |
18 | Fe | 2b | 19 | Fe | 2a | 2.65 | . |
18 | Fe | 2b | 20 | Fe | 2a | 9.22 | . |
18 | Fe | 2b | 21 | Fe | 2a | 4.57 | . |
18 | Fe | 2b | 22 | Fe | 2a | 5.63 | . |
18 | Fe | 2b | 23 | Fe | 2b | 2.64 | . |
18 | Fe | 2b | 24 | Fe | 2b | 7.17 | . |
19 | Fe | 2a | 20 | Fe | 2a | 9.22 | . |
19 | Fe | 2a | 21 | Fe | 2a | 3.73 | . |
19 | Fe | 2a | 22 | Fe | 2a | 5.62 | . |
19 | Fe | 2a | 23 | Fe | 2b | 2.64 | . |
19 | Fe | 2a | 24 | Fe | 2b | 7.65 | . |
20 | Fe | 2a | 21 | Fe | 2a | 5.62 | . |
20 | Fe | 2a | 22 | Fe | 2a | 3.73 | . |
20 | Fe | 2a | 23 | Fe | 2b | 7.65 | . |
20 | Fe | 2a | 24 | Fe | 2b | 2.64 | . |
21 | Fe | 2a | 22 | Fe | 2a | 9.22 | . |
21 | Fe | 2a | 23 | Fe | 2b | 5.90 | . |
21 | Fe | 2a | 24 | Fe | 2b | 4.34 | . |
22 | Fe | 2a | 23 | Fe | 2b | 4.34 | . |
22 | Fe | 2a | 24 | Fe | 2b | 5.90 | . |
23 | Fe | 2b | 24 | Fe | 2b | 9.22 | . |
DFT calculations |
|
LMTO-GF calculations |
|
References |
Phys. Rev. B 94, 224424 (2016). DOI: 10.1103/PhysRevB.94.224424 |