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) |
3.7477 |
b (Å) |
3.7674 |
c (Å) |
17.9221 |
α (deg.) |
90.000 |
β (deg.) |
90.000 |
γ (deg.) |
90.000 |
Volume (Å3) |
253.040 |
Density (g/cm3) |
7.859 |
DFT calculations (details) | |
---|---|
Formation energy (vs. elemental phases) |
-14.3 meV/atom |
Formation energy above hull |
75.5 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 |
38.60 μB/cell |
Averaged magnetic moment |
1.61 μB/atom |
Magnetic polarization, Js = μ0Ms |
1.78 T (= 1416.5 emu/cm3) |
LMTO-GF calculations (details) | |
---|---|
Curie temperature, TC |
|
DFT calculations (details) | |
---|---|
Magnetic anisotropy constant, Ka-c |
1.65 MJ/m3 (= 2.61 meV/cell) |
Magnetic anisotropy constant, Kb-c |
1.48 MJ/m3 (= 2.34 meV/cell) |
Magnetic anisotropy constant, Kb-a |
-0.17 MJ/m3 (= -0.27 meV/cell) |
Magnetic easy axis |
c |
Magnetic hardness parameter, κ |
0.81 |
index | species | w | x | y | z | m (μB) | Esoc100 (meV) | Esoc001 (meV) |
---|---|---|---|---|---|---|---|---|
1 | N | 2a | 0.000000 | 0.000000 | 0.000000 | -0.00 | . | . |
2 | N | 2a | 0.000000 | 0.500000 | 0.500000 | -0.00 | . | . |
3 | N | 2b | 0.500000 | 0.000000 | 0.705150 | 0.02 | . | . |
4 | N | 2b | 0.500000 | 0.500000 | 0.205150 | 0.02 | . | . |
5 | Co | 2b | 0.500000 | 0.000000 | 0.398950 | 1.72 | . | . |
6 | Co | 2b | 0.500000 | 0.500000 | 0.898950 | 1.72 | . | . |
7 | Co | 2a | 0.000000 | 0.000000 | 0.896390 | 1.25 | . | . |
8 | Co | 2a | 0.000000 | 0.500000 | 0.396390 | 1.25 | . | . |
9 | Co | 2b | 0.500000 | 0.000000 | 0.809200 | 1.22 | . | . |
10 | Co | 2b | 0.500000 | 0.500000 | 0.309200 | 1.22 | . | . |
11 | Co | 2b | 0.500000 | 0.000000 | 0.599600 | 1.46 | . | . |
12 | Co | 2b | 0.500000 | 0.500000 | 0.099600 | 1.46 | . | . |
13 | Fe | 2a | 0.000000 | 0.000000 | 0.704480 | 1.79 | . | . |
14 | Fe | 2a | 0.000000 | 0.500000 | 0.204480 | 1.79 | . | . |
15 | Fe | 2b | 0.500000 | 0.000000 | 0.204370 | 1.84 | . | . |
16 | Fe | 2b | 0.500000 | 0.500000 | 0.704370 | 1.84 | . | . |
17 | Fe | 2a | 0.000000 | 0.000000 | 0.498460 | 2.05 | . | . |
18 | Fe | 2a | 0.000000 | 0.500000 | 0.998460 | 2.05 | . | . |
19 | Fe | 2b | 0.500000 | 0.000000 | 0.999140 | 1.98 | . | . |
20 | Fe | 2b | 0.500000 | 0.500000 | 0.499140 | 1.98 | . | . |
21 | Fe | 2a | 0.000000 | 0.000000 | 0.308250 | 2.57 | . | . |
22 | Fe | 2a | 0.000000 | 0.500000 | 0.808250 | 2.57 | . | . |
23 | Fe | 2a | 0.000000 | 0.000000 | 0.108530 | 2.43 | . | . |
24 | Fe | 2a | 0.000000 | 0.500000 | 0.608530 | 2.43 | . | . |
site i | site j | distance (Å) | Jij (meV) | ||||
---|---|---|---|---|---|---|---|
1 | N | 2a | 2 | N | 2a | 9.16 | . |
1 | N | 2a | 3 | N | 2b | 5.61 | . |
1 | N | 2a | 4 | N | 2b | 4.54 | . |
1 | N | 2a | 5 | Co | 2b | 7.39 | . |
1 | N | 2a | 6 | Co | 2b | 3.22 | . |
1 | N | 2a | 7 | Co | 2a | 1.86 | . |
1 | N | 2a | 8 | Co | 2a | 7.35 | . |
1 | N | 2a | 9 | Co | 2b | 3.90 | . |
1 | N | 2a | 10 | Co | 2b | 6.15 | . |
1 | N | 2a | 11 | Co | 2b | 7.42 | . |
1 | N | 2a | 12 | Co | 2b | 3.20 | . |
1 | N | 2a | 13 | Fe | 2a | 5.30 | . |
1 | N | 2a | 14 | Fe | 2a | 4.12 | . |
1 | N | 2a | 15 | Fe | 2b | 4.11 | . |
1 | N | 2a | 16 | Fe | 2b | 5.93 | . |
1 | N | 2a | 17 | Fe | 2a | 8.93 | . |
1 | N | 2a | 18 | Fe | 2a | 1.88 | . |
1 | N | 2a | 19 | Fe | 2b | 1.87 | . |
1 | N | 2a | 20 | Fe | 2b | 9.33 | . |
1 | N | 2a | 21 | Fe | 2a | 5.52 | . |
1 | N | 2a | 22 | Fe | 2a | 3.92 | . |
1 | N | 2a | 23 | Fe | 2a | 1.95 | . |
1 | N | 2a | 24 | Fe | 2a | 7.26 | . |
2 | N | 2a | 3 | N | 2b | 4.54 | . |
2 | N | 2a | 4 | N | 2b | 5.61 | . |
2 | N | 2a | 5 | Co | 2b | 3.22 | . |
2 | N | 2a | 6 | Co | 2b | 7.39 | . |
2 | N | 2a | 7 | Co | 2a | 7.35 | . |
2 | N | 2a | 8 | Co | 2a | 1.86 | . |
2 | N | 2a | 9 | Co | 2b | 6.15 | . |
2 | N | 2a | 10 | Co | 2b | 3.90 | . |
2 | N | 2a | 11 | Co | 2b | 3.20 | . |
2 | N | 2a | 12 | Co | 2b | 7.42 | . |
2 | N | 2a | 13 | Fe | 2a | 4.12 | . |
2 | N | 2a | 14 | Fe | 2a | 5.30 | . |
2 | N | 2a | 15 | Fe | 2b | 5.93 | . |
2 | N | 2a | 16 | Fe | 2b | 4.11 | . |
2 | N | 2a | 17 | Fe | 2a | 1.88 | . |
2 | N | 2a | 18 | Fe | 2a | 8.93 | . |
2 | N | 2a | 19 | Fe | 2b | 9.33 | . |
2 | N | 2a | 20 | Fe | 2b | 1.87 | . |
2 | N | 2a | 21 | Fe | 2a | 3.92 | . |
2 | N | 2a | 22 | Fe | 2a | 5.52 | . |
2 | N | 2a | 23 | Fe | 2a | 7.26 | . |
2 | N | 2a | 24 | Fe | 2a | 1.95 | . |
3 | N | 2b | 4 | N | 2b | 9.16 | . |
3 | N | 2b | 5 | Co | 2b | 5.49 | . |
3 | N | 2b | 6 | Co | 2b | 3.95 | . |
3 | N | 2b | 7 | Co | 2a | 3.91 | . |
3 | N | 2b | 8 | Co | 2a | 6.14 | . |
3 | N | 2b | 9 | Co | 2b | 1.86 | . |
3 | N | 2b | 10 | Co | 2b | 7.34 | . |
3 | N | 2b | 11 | Co | 2b | 1.89 | . |
3 | N | 2b | 12 | Co | 2b | 7.32 | . |
3 | N | 2b | 13 | Fe | 2a | 1.87 | . |
3 | N | 2b | 14 | Fe | 2a | 9.34 | . |
3 | N | 2b | 15 | Fe | 2b | 8.95 | . |
3 | N | 2b | 16 | Fe | 2b | 1.88 | . |
3 | N | 2b | 17 | Fe | 2a | 4.15 | . |
3 | N | 2b | 18 | Fe | 2a | 5.89 | . |
3 | N | 2b | 19 | Fe | 2b | 5.27 | . |
3 | N | 2b | 20 | Fe | 2b | 4.14 | . |
3 | N | 2b | 21 | Fe | 2a | 7.36 | . |
3 | N | 2b | 22 | Fe | 2a | 3.24 | . |
3 | N | 2b | 23 | Fe | 2a | 7.47 | . |
3 | N | 2b | 24 | Fe | 2a | 3.17 | . |
4 | N | 2b | 5 | Co | 2b | 3.95 | . |
4 | N | 2b | 6 | Co | 2b | 5.49 | . |
4 | N | 2b | 7 | Co | 2a | 6.14 | . |
4 | N | 2b | 8 | Co | 2a | 3.91 | . |
4 | N | 2b | 9 | Co | 2b | 7.34 | . |
4 | N | 2b | 10 | Co | 2b | 1.86 | . |
4 | N | 2b | 11 | Co | 2b | 7.32 | . |
4 | N | 2b | 12 | Co | 2b | 1.89 | . |
4 | N | 2b | 13 | Fe | 2a | 9.34 | . |
4 | N | 2b | 14 | Fe | 2a | 1.87 | . |
4 | N | 2b | 15 | Fe | 2b | 1.88 | . |
4 | N | 2b | 16 | Fe | 2b | 8.95 | . |
4 | N | 2b | 17 | Fe | 2a | 5.89 | . |
4 | N | 2b | 18 | Fe | 2a | 4.15 | . |
4 | N | 2b | 19 | Fe | 2b | 4.14 | . |
4 | N | 2b | 20 | Fe | 2b | 5.27 | . |
4 | N | 2b | 21 | Fe | 2a | 3.24 | . |
4 | N | 2b | 22 | Fe | 2a | 7.36 | . |
4 | N | 2b | 23 | Fe | 2a | 3.17 | . |
4 | N | 2b | 24 | Fe | 2a | 7.47 | . |
5 | Co | 2b | 6 | Co | 2b | 9.16 | . |
5 | Co | 2b | 7 | Co | 2a | 9.11 | . |
5 | Co | 2b | 8 | Co | 2a | 2.66 | . |
5 | Co | 2b | 9 | Co | 2b | 7.35 | . |
5 | Co | 2b | 10 | Co | 2b | 2.48 | . |
5 | Co | 2b | 11 | Co | 2b | 3.60 | . |
5 | Co | 2b | 12 | Co | 2b | 5.69 | . |
5 | Co | 2b | 13 | Fe | 2a | 5.79 | . |
5 | Co | 2b | 14 | Fe | 2a | 4.38 | . |
5 | Co | 2b | 15 | Fe | 2b | 3.49 | . |
5 | Co | 2b | 16 | Fe | 2b | 5.79 | . |
5 | Co | 2b | 17 | Fe | 2a | 2.59 | . |
5 | Co | 2b | 18 | Fe | 2a | 7.65 | . |
5 | Co | 2b | 19 | Fe | 2b | 7.17 | . |
5 | Co | 2b | 20 | Fe | 2b | 2.60 | . |
5 | Co | 2b | 21 | Fe | 2a | 2.48 | . |
5 | Co | 2b | 22 | Fe | 2a | 7.80 | . |
5 | Co | 2b | 23 | Fe | 2a | 5.53 | . |
5 | Co | 2b | 24 | Fe | 2a | 4.60 | . |
6 | Co | 2b | 7 | Co | 2a | 2.66 | . |
6 | Co | 2b | 8 | Co | 2a | 9.11 | . |
6 | Co | 2b | 9 | Co | 2b | 2.48 | . |
6 | Co | 2b | 10 | Co | 2b | 7.35 | . |
6 | Co | 2b | 11 | Co | 2b | 5.69 | . |
6 | Co | 2b | 12 | Co | 2b | 3.60 | . |
6 | Co | 2b | 13 | Fe | 2a | 4.38 | . |
6 | Co | 2b | 14 | Fe | 2a | 5.79 | . |
6 | Co | 2b | 15 | Fe | 2b | 5.79 | . |
6 | Co | 2b | 16 | Fe | 2b | 3.49 | . |
6 | Co | 2b | 17 | Fe | 2a | 7.65 | . |
6 | Co | 2b | 18 | Fe | 2a | 2.59 | . |
6 | Co | 2b | 19 | Fe | 2b | 2.60 | . |
6 | Co | 2b | 20 | Fe | 2b | 7.17 | . |
6 | Co | 2b | 21 | Fe | 2a | 7.80 | . |
6 | Co | 2b | 22 | Fe | 2a | 2.48 | . |
6 | Co | 2b | 23 | Fe | 2a | 4.60 | . |
6 | Co | 2b | 24 | Fe | 2a | 5.53 | . |
7 | Co | 2a | 8 | Co | 2a | 9.16 | . |
7 | Co | 2a | 9 | Co | 2b | 2.44 | . |
7 | Co | 2a | 10 | Co | 2b | 7.86 | . |
7 | Co | 2a | 11 | Co | 2b | 5.64 | . |
7 | Co | 2a | 12 | Co | 2b | 4.51 | . |
7 | Co | 2a | 13 | Fe | 2a | 3.44 | . |
7 | Co | 2a | 14 | Fe | 2a | 5.83 | . |
7 | Co | 2a | 15 | Fe | 2b | 5.83 | . |
7 | Co | 2a | 16 | Fe | 2b | 4.35 | . |
7 | Co | 2a | 17 | Fe | 2a | 7.13 | . |
7 | Co | 2a | 18 | Fe | 2a | 2.63 | . |
7 | Co | 2a | 19 | Fe | 2b | 2.63 | . |
7 | Co | 2a | 20 | Fe | 2b | 7.60 | . |
7 | Co | 2a | 21 | Fe | 2a | 7.38 | . |
7 | Co | 2a | 22 | Fe | 2a | 2.46 | . |
7 | Co | 2a | 23 | Fe | 2a | 3.80 | . |
7 | Co | 2a | 24 | Fe | 2a | 5.49 | . |
8 | Co | 2a | 9 | Co | 2b | 7.86 | . |
8 | Co | 2a | 10 | Co | 2b | 2.44 | . |
8 | Co | 2a | 11 | Co | 2b | 4.51 | . |
8 | Co | 2a | 12 | Co | 2b | 5.64 | . |
8 | Co | 2a | 13 | Fe | 2a | 5.83 | . |
8 | Co | 2a | 14 | Fe | 2a | 3.44 | . |
8 | Co | 2a | 15 | Fe | 2b | 4.35 | . |
8 | Co | 2a | 16 | Fe | 2b | 5.83 | . |
8 | Co | 2a | 17 | Fe | 2a | 2.63 | . |
8 | Co | 2a | 18 | Fe | 2a | 7.13 | . |
8 | Co | 2a | 19 | Fe | 2b | 7.60 | . |
8 | Co | 2a | 20 | Fe | 2b | 2.63 | . |
8 | Co | 2a | 21 | Fe | 2a | 2.46 | . |
8 | Co | 2a | 22 | Fe | 2a | 7.38 | . |
8 | Co | 2a | 23 | Fe | 2a | 5.49 | . |
8 | Co | 2a | 24 | Fe | 2a | 3.80 | . |
9 | Co | 2b | 10 | Co | 2b | 9.16 | . |
9 | Co | 2b | 11 | Co | 2b | 3.76 | . |
9 | Co | 2b | 12 | Co | 2b | 5.53 | . |
9 | Co | 2b | 13 | Fe | 2a | 2.65 | . |
9 | Co | 2b | 14 | Fe | 2a | 7.57 | . |
9 | Co | 2b | 15 | Fe | 2b | 7.08 | . |
9 | Co | 2b | 16 | Fe | 2b | 2.66 | . |
9 | Co | 2b | 17 | Fe | 2a | 5.88 | . |
9 | Co | 2b | 18 | Fe | 2a | 4.31 | . |
9 | Co | 2b | 19 | Fe | 2b | 3.40 | . |
9 | Co | 2b | 20 | Fe | 2b | 5.87 | . |
9 | Co | 2b | 21 | Fe | 2a | 9.14 | . |
9 | Co | 2b | 22 | Fe | 2a | 2.66 | . |
9 | Co | 2b | 23 | Fe | 2a | 5.68 | . |
9 | Co | 2b | 24 | Fe | 2a | 4.47 | . |
10 | Co | 2b | 11 | Co | 2b | 5.53 | . |
10 | Co | 2b | 12 | Co | 2b | 3.76 | . |
10 | Co | 2b | 13 | Fe | 2a | 7.57 | . |
10 | Co | 2b | 14 | Fe | 2a | 2.65 | . |
10 | Co | 2b | 15 | Fe | 2b | 2.66 | . |
10 | Co | 2b | 16 | Fe | 2b | 7.08 | . |
10 | Co | 2b | 17 | Fe | 2a | 4.31 | . |
10 | Co | 2b | 18 | Fe | 2a | 5.88 | . |
10 | Co | 2b | 19 | Fe | 2b | 5.87 | . |
10 | Co | 2b | 20 | Fe | 2b | 3.40 | . |
10 | Co | 2b | 21 | Fe | 2a | 2.66 | . |
10 | Co | 2b | 22 | Fe | 2a | 9.14 | . |
10 | Co | 2b | 23 | Fe | 2a | 4.47 | . |
10 | Co | 2b | 24 | Fe | 2a | 5.68 | . |
11 | Co | 2b | 12 | Co | 2b | 9.16 | . |
11 | Co | 2b | 13 | Fe | 2a | 2.65 | . |
11 | Co | 2b | 14 | Fe | 2a | 7.56 | . |
11 | Co | 2b | 15 | Fe | 2b | 7.08 | . |
11 | Co | 2b | 16 | Fe | 2b | 2.66 | . |
11 | Co | 2b | 17 | Fe | 2a | 2.61 | . |
11 | Co | 2b | 18 | Fe | 2a | 7.63 | . |
11 | Co | 2b | 19 | Fe | 2b | 7.16 | . |
11 | Co | 2b | 20 | Fe | 2b | 2.61 | . |
11 | Co | 2b | 21 | Fe | 2a | 5.55 | . |
11 | Co | 2b | 22 | Fe | 2a | 4.59 | . |
11 | Co | 2b | 23 | Fe | 2a | 9.00 | . |
11 | Co | 2b | 24 | Fe | 2a | 2.66 | . |
12 | Co | 2b | 13 | Fe | 2a | 7.56 | . |
12 | Co | 2b | 14 | Fe | 2a | 2.65 | . |
12 | Co | 2b | 15 | Fe | 2b | 2.66 | . |
12 | Co | 2b | 16 | Fe | 2b | 7.08 | . |
12 | Co | 2b | 17 | Fe | 2a | 7.63 | . |
12 | Co | 2b | 18 | Fe | 2a | 2.61 | . |
12 | Co | 2b | 19 | Fe | 2b | 2.61 | . |
12 | Co | 2b | 20 | Fe | 2b | 7.16 | . |
12 | Co | 2b | 21 | Fe | 2a | 4.59 | . |
12 | Co | 2b | 22 | Fe | 2a | 5.55 | . |
12 | Co | 2b | 23 | Fe | 2a | 2.66 | . |
12 | Co | 2b | 24 | Fe | 2a | 9.00 | . |
13 | Fe | 2a | 14 | Fe | 2a | 9.16 | . |
13 | Fe | 2a | 15 | Fe | 2b | 9.15 | . |
13 | Fe | 2a | 16 | Fe | 2b | 2.66 | . |
13 | Fe | 2a | 17 | Fe | 2a | 3.69 | . |
13 | Fe | 2a | 18 | Fe | 2a | 5.60 | . |
13 | Fe | 2a | 19 | Fe | 2b | 5.60 | . |
13 | Fe | 2a | 20 | Fe | 2b | 4.54 | . |
13 | Fe | 2a | 21 | Fe | 2a | 7.10 | . |
13 | Fe | 2a | 22 | Fe | 2a | 2.65 | . |
13 | Fe | 2a | 23 | Fe | 2a | 7.24 | . |
13 | Fe | 2a | 24 | Fe | 2a | 2.55 | . |
14 | Fe | 2a | 15 | Fe | 2b | 2.66 | . |
14 | Fe | 2a | 16 | Fe | 2b | 9.15 | . |
14 | Fe | 2a | 17 | Fe | 2a | 5.60 | . |
14 | Fe | 2a | 18 | Fe | 2a | 3.69 | . |
14 | Fe | 2a | 19 | Fe | 2b | 4.54 | . |
14 | Fe | 2a | 20 | Fe | 2b | 5.60 | . |
14 | Fe | 2a | 21 | Fe | 2a | 2.65 | . |
14 | Fe | 2a | 22 | Fe | 2a | 7.10 | . |
14 | Fe | 2a | 23 | Fe | 2a | 2.55 | . |
14 | Fe | 2a | 24 | Fe | 2a | 7.24 | . |
15 | Fe | 2b | 16 | Fe | 2b | 9.16 | . |
15 | Fe | 2b | 17 | Fe | 2a | 5.59 | . |
15 | Fe | 2b | 18 | Fe | 2a | 4.55 | . |
15 | Fe | 2b | 19 | Fe | 2b | 3.68 | . |
15 | Fe | 2b | 20 | Fe | 2b | 5.61 | . |
15 | Fe | 2b | 21 | Fe | 2a | 2.64 | . |
15 | Fe | 2b | 22 | Fe | 2a | 7.58 | . |
15 | Fe | 2b | 23 | Fe | 2a | 2.54 | . |
15 | Fe | 2b | 24 | Fe | 2a | 7.72 | . |
16 | Fe | 2b | 17 | Fe | 2a | 4.55 | . |
16 | Fe | 2b | 18 | Fe | 2a | 5.59 | . |
16 | Fe | 2b | 19 | Fe | 2b | 5.61 | . |
16 | Fe | 2b | 20 | Fe | 2b | 3.68 | . |
16 | Fe | 2b | 21 | Fe | 2a | 7.58 | . |
16 | Fe | 2b | 22 | Fe | 2a | 2.64 | . |
16 | Fe | 2b | 23 | Fe | 2a | 7.72 | . |
16 | Fe | 2b | 24 | Fe | 2a | 2.54 | . |
17 | Fe | 2a | 18 | Fe | 2a | 9.16 | . |
17 | Fe | 2a | 19 | Fe | 2b | 9.14 | . |
17 | Fe | 2a | 20 | Fe | 2b | 2.66 | . |
17 | Fe | 2a | 21 | Fe | 2a | 3.41 | . |
17 | Fe | 2a | 22 | Fe | 2a | 5.86 | . |
17 | Fe | 2a | 23 | Fe | 2a | 6.99 | . |
17 | Fe | 2a | 24 | Fe | 2a | 2.73 | . |
18 | Fe | 2a | 19 | Fe | 2b | 2.66 | . |
18 | Fe | 2a | 20 | Fe | 2b | 9.14 | . |
18 | Fe | 2a | 21 | Fe | 2a | 5.86 | . |
18 | Fe | 2a | 22 | Fe | 2a | 3.41 | . |
18 | Fe | 2a | 23 | Fe | 2a | 2.73 | . |
18 | Fe | 2a | 24 | Fe | 2a | 6.99 | . |
19 | Fe | 2b | 20 | Fe | 2b | 9.16 | . |
19 | Fe | 2b | 21 | Fe | 2a | 5.85 | . |
19 | Fe | 2b | 22 | Fe | 2a | 4.33 | . |
19 | Fe | 2b | 23 | Fe | 2a | 2.71 | . |
19 | Fe | 2b | 24 | Fe | 2a | 7.49 | . |
20 | Fe | 2b | 21 | Fe | 2a | 4.33 | . |
20 | Fe | 2b | 22 | Fe | 2a | 5.85 | . |
20 | Fe | 2b | 23 | Fe | 2a | 7.49 | . |
20 | Fe | 2b | 24 | Fe | 2a | 2.71 | . |
21 | Fe | 2a | 22 | Fe | 2a | 9.16 | . |
21 | Fe | 2a | 23 | Fe | 2a | 3.58 | . |
21 | Fe | 2a | 24 | Fe | 2a | 5.70 | . |
22 | Fe | 2a | 23 | Fe | 2a | 5.70 | . |
22 | Fe | 2a | 24 | Fe | 2a | 3.58 | . |
23 | Fe | 2a | 24 | Fe | 2a | 9.16 | . |
DFT calculations |
|
LMTO-GF calculations |
|
References |
Phys. Rev. B 94, 224424 (2016). DOI: 10.1103/PhysRevB.94.224424 |