Crystal system |
monoclinic |
Space group number |
8 |
Hermann-Mauguin |
Cm |
Hall |
C -2y |
Point group |
m |
Normalized formula |
Fe3S |
The number of formula units per unit cell |
8 |
The total number of atoms per unit cell |
32 |
The number of inequivalent sites per unit cell |
16 |
Structure search |
AGA search |
a (Å) |
20.9700 |
b (Å) |
3.0550 |
c (Å) |
6.2440 |
α (deg.) |
90.000 |
β (deg.) |
96.224 |
γ (deg.) |
90.000 |
Volume (Å3) |
397.654 |
Density (g/cm3) |
6.668 |
DFT calculations (details) | |
---|---|
Formation energy (vs. elemental phases) |
-98.8 meV/atom |
Formation energy above hull |
155.6 meV/atom |
Compounds with the same formula: Fe3S |
16 entries found |
Compounds with the same elements: Fe-S |
45 entries found |
DFT calculations (details) | |
---|---|
Magnetic ordering |
Ferromagnetic |
Total magnetic moment |
55.86 μB/cell |
Averaged magnetic moment |
1.75 μB/atom |
Magnetic polarization, Js = μ0Ms |
1.64 T (= 1305.1 emu/cm3) |
LMTO-GF calculations (details) | |
---|---|
Curie temperature, TC |
|
DFT calculations (details) | |
---|---|
Magnetic anisotropy constant, Ka-c |
0.09 MJ/m3 (= 0.23 meV/cell) |
Magnetic anisotropy constant, Kb-c |
-0.95 MJ/m3 (= -2.36 meV/cell) |
Magnetic anisotropy constant, Kb-a |
-1.04 MJ/m3 (= -2.58 meV/cell) |
Magnetic easy axis |
b |
Magnetic hardness parameter, κ |
0.20 |
index | species | w | x | y | z | m (μB) | Esoc100 (meV) | Esoc001 (meV) |
---|---|---|---|---|---|---|---|---|
1 | Fe | 2a | 0.002110 | 0.000000 | 0.936120 | 2.07 | . | . |
2 | Fe | 2a | 0.502110 | 0.500000 | 0.936120 | 2.07 | . | . |
3 | Fe | 2a | 0.592310 | 0.000000 | 0.869350 | 2.54 | . | . |
4 | Fe | 2a | 0.092310 | 0.500000 | 0.869350 | 2.54 | . | . |
5 | Fe | 2a | 0.876100 | 0.000000 | 0.729540 | 1.93 | . | . |
6 | Fe | 2a | 0.376100 | 0.500000 | 0.729540 | 1.93 | . | . |
7 | Fe | 2a | 0.931360 | 0.000000 | 0.312000 | 2.35 | . | . |
8 | Fe | 2a | 0.431360 | 0.500000 | 0.312000 | 2.35 | . | . |
9 | Fe | 2a | 0.056080 | 0.000000 | 0.561690 | 2.46 | . | . |
10 | Fe | 2a | 0.556080 | 0.500000 | 0.561690 | 2.46 | . | . |
11 | Fe | 2a | 0.713180 | 0.000000 | 0.142550 | 2.25 | . | . |
12 | Fe | 2a | 0.213180 | 0.500000 | 0.142550 | 2.25 | . | . |
13 | Fe | 2a | 0.526560 | 0.000000 | 0.252120 | 2.56 | . | . |
14 | Fe | 2a | 0.026560 | 0.500000 | 0.252120 | 2.56 | . | . |
15 | Fe | 2a | 0.467560 | 0.000000 | 0.624090 | 2.52 | . | . |
16 | Fe | 2a | 0.967560 | 0.500000 | 0.624090 | 2.52 | . | . |
17 | Fe | 2a | 0.640930 | 0.000000 | 0.493970 | 2.01 | . | . |
18 | Fe | 2a | 0.140930 | 0.500000 | 0.493970 | 2.01 | . | . |
19 | Fe | 2a | 0.327210 | 0.000000 | 0.092180 | 1.76 | . | . |
20 | Fe | 2a | 0.827210 | 0.500000 | 0.092180 | 1.76 | . | . |
21 | Fe | 2a | 0.187210 | 0.000000 | 0.806890 | 2.53 | . | . |
22 | Fe | 2a | 0.687210 | 0.500000 | 0.806890 | 2.53 | . | . |
23 | Fe | 2a | 0.117440 | 0.000000 | 0.176330 | 2.51 | . | . |
24 | Fe | 2a | 0.617440 | 0.500000 | 0.176330 | 2.51 | . | . |
25 | S | 2a | 0.777700 | 0.000000 | 0.864760 | 0.02 | . | . |
26 | S | 2a | 0.277700 | 0.500000 | 0.864760 | 0.02 | . | . |
27 | S | 2a | 0.214310 | 0.000000 | 0.420890 | 0.01 | . | . |
28 | S | 2a | 0.714310 | 0.500000 | 0.420890 | 0.01 | . | . |
29 | S | 2a | 0.426720 | 0.000000 | 0.994630 | 0.03 | . | . |
30 | S | 2a | 0.926720 | 0.500000 | 0.994630 | 0.03 | . | . |
31 | S | 2a | 0.359390 | 0.000000 | 0.457700 | 0.04 | . | . |
32 | S | 2a | 0.859390 | 0.500000 | 0.457700 | 0.04 | . | . |
site i | site j | distance (Å) | Jij (meV) | ||||
---|---|---|---|---|---|---|---|
1 | Fe | 2a | 2 | Fe | 2a | 10.60 | . |
1 | Fe | 2a | 3 | Fe | 2a | 8.56 | . |
1 | Fe | 2a | 4 | Fe | 2a | 2.50 | . |
1 | Fe | 2a | 5 | Fe | 2a | 2.81 | . |
1 | Fe | 2a | 6 | Fe | 2a | 8.23 | . |
1 | Fe | 2a | 7 | Fe | 2a | 2.91 | . |
1 | Fe | 2a | 8 | Fe | 2a | 9.18 | . |
1 | Fe | 2a | 9 | Fe | 2a | 2.71 | . |
1 | Fe | 2a | 10 | Fe | 2a | 9.52 | . |
1 | Fe | 2a | 11 | Fe | 2a | 6.33 | . |
1 | Fe | 2a | 12 | Fe | 2a | 4.73 | . |
1 | Fe | 2a | 13 | Fe | 2a | 10.37 | . |
1 | Fe | 2a | 14 | Fe | 2a | 2.50 | . |
1 | Fe | 2a | 15 | Fe | 2a | 10.16 | . |
1 | Fe | 2a | 16 | Fe | 2a | 2.52 | . |
1 | Fe | 2a | 17 | Fe | 2a | 7.78 | . |
1 | Fe | 2a | 18 | Fe | 2a | 4.49 | . |
1 | Fe | 2a | 19 | Fe | 2a | 6.78 | . |
1 | Fe | 2a | 20 | Fe | 2a | 4.18 | . |
1 | Fe | 2a | 21 | Fe | 2a | 4.05 | . |
1 | Fe | 2a | 22 | Fe | 2a | 6.74 | . |
1 | Fe | 2a | 23 | Fe | 2a | 2.70 | . |
1 | Fe | 2a | 24 | Fe | 2a | 8.50 | . |
1 | Fe | 2a | 25 | S | 2a | 4.68 | . |
1 | Fe | 2a | 26 | S | 2a | 6.04 | . |
1 | Fe | 2a | 27 | S | 2a | 5.10 | . |
1 | Fe | 2a | 28 | S | 2a | 6.70 | . |
1 | Fe | 2a | 29 | S | 2a | 8.87 | . |
1 | Fe | 2a | 30 | S | 2a | 2.26 | . |
1 | Fe | 2a | 31 | S | 2a | 7.84 | . |
1 | Fe | 2a | 32 | S | 2a | 4.27 | . |
2 | Fe | 2a | 3 | Fe | 2a | 2.50 | . |
2 | Fe | 2a | 4 | Fe | 2a | 8.56 | . |
2 | Fe | 2a | 5 | Fe | 2a | 8.23 | . |
2 | Fe | 2a | 6 | Fe | 2a | 2.81 | . |
2 | Fe | 2a | 7 | Fe | 2a | 9.18 | . |
2 | Fe | 2a | 8 | Fe | 2a | 2.91 | . |
2 | Fe | 2a | 9 | Fe | 2a | 9.52 | . |
2 | Fe | 2a | 10 | Fe | 2a | 2.71 | . |
2 | Fe | 2a | 11 | Fe | 2a | 4.73 | . |
2 | Fe | 2a | 12 | Fe | 2a | 6.33 | . |
2 | Fe | 2a | 13 | Fe | 2a | 2.50 | . |
2 | Fe | 2a | 14 | Fe | 2a | 10.37 | . |
2 | Fe | 2a | 15 | Fe | 2a | 2.52 | . |
2 | Fe | 2a | 16 | Fe | 2a | 10.16 | . |
2 | Fe | 2a | 17 | Fe | 2a | 4.49 | . |
2 | Fe | 2a | 18 | Fe | 2a | 7.78 | . |
2 | Fe | 2a | 19 | Fe | 2a | 4.18 | . |
2 | Fe | 2a | 20 | Fe | 2a | 6.78 | . |
2 | Fe | 2a | 21 | Fe | 2a | 6.74 | . |
2 | Fe | 2a | 22 | Fe | 2a | 4.05 | . |
2 | Fe | 2a | 23 | Fe | 2a | 8.50 | . |
2 | Fe | 2a | 24 | Fe | 2a | 2.70 | . |
2 | Fe | 2a | 25 | S | 2a | 6.04 | . |
2 | Fe | 2a | 26 | S | 2a | 4.68 | . |
2 | Fe | 2a | 27 | S | 2a | 6.70 | . |
2 | Fe | 2a | 28 | S | 2a | 5.10 | . |
2 | Fe | 2a | 29 | S | 2a | 2.26 | . |
2 | Fe | 2a | 30 | S | 2a | 8.87 | . |
2 | Fe | 2a | 31 | S | 2a | 4.27 | . |
2 | Fe | 2a | 32 | S | 2a | 7.84 | . |
3 | Fe | 2a | 4 | Fe | 2a | 10.60 | . |
3 | Fe | 2a | 5 | Fe | 2a | 6.11 | . |
3 | Fe | 2a | 6 | Fe | 2a | 4.77 | . |
3 | Fe | 2a | 7 | Fe | 2a | 7.34 | . |
3 | Fe | 2a | 8 | Fe | 2a | 4.83 | . |
3 | Fe | 2a | 9 | Fe | 2a | 10.12 | . |
3 | Fe | 2a | 10 | Fe | 2a | 2.51 | . |
3 | Fe | 2a | 11 | Fe | 2a | 2.90 | . |
3 | Fe | 2a | 12 | Fe | 2a | 8.45 | . |
3 | Fe | 2a | 13 | Fe | 2a | 2.89 | . |
3 | Fe | 2a | 14 | Fe | 2a | 9.29 | . |
3 | Fe | 2a | 15 | Fe | 2a | 2.88 | . |
3 | Fe | 2a | 16 | Fe | 2a | 8.32 | . |
3 | Fe | 2a | 17 | Fe | 2a | 2.66 | . |
3 | Fe | 2a | 18 | Fe | 2a | 9.62 | . |
3 | Fe | 2a | 19 | Fe | 2a | 5.88 | . |
3 | Fe | 2a | 20 | Fe | 2a | 5.20 | . |
3 | Fe | 2a | 21 | Fe | 2a | 8.46 | . |
3 | Fe | 2a | 22 | Fe | 2a | 2.57 | . |
3 | Fe | 2a | 23 | Fe | 2a | 10.34 | . |
3 | Fe | 2a | 24 | Fe | 2a | 2.46 | . |
3 | Fe | 2a | 25 | S | 2a | 3.89 | . |
3 | Fe | 2a | 26 | S | 2a | 6.77 | . |
3 | Fe | 2a | 27 | S | 2a | 8.12 | . |
3 | Fe | 2a | 28 | S | 2a | 4.27 | . |
3 | Fe | 2a | 29 | S | 2a | 3.64 | . |
3 | Fe | 2a | 30 | S | 2a | 7.14 | . |
3 | Fe | 2a | 31 | S | 2a | 5.27 | . |
3 | Fe | 2a | 32 | S | 2a | 6.54 | . |
4 | Fe | 2a | 5 | Fe | 2a | 4.77 | . |
4 | Fe | 2a | 6 | Fe | 2a | 6.11 | . |
4 | Fe | 2a | 7 | Fe | 2a | 4.83 | . |
4 | Fe | 2a | 8 | Fe | 2a | 7.34 | . |
4 | Fe | 2a | 9 | Fe | 2a | 2.51 | . |
4 | Fe | 2a | 10 | Fe | 2a | 10.12 | . |
4 | Fe | 2a | 11 | Fe | 2a | 8.45 | . |
4 | Fe | 2a | 12 | Fe | 2a | 2.90 | . |
4 | Fe | 2a | 13 | Fe | 2a | 9.29 | . |
4 | Fe | 2a | 14 | Fe | 2a | 2.89 | . |
4 | Fe | 2a | 15 | Fe | 2a | 8.32 | . |
4 | Fe | 2a | 16 | Fe | 2a | 2.88 | . |
4 | Fe | 2a | 17 | Fe | 2a | 9.62 | . |
4 | Fe | 2a | 18 | Fe | 2a | 2.66 | . |
4 | Fe | 2a | 19 | Fe | 2a | 5.20 | . |
4 | Fe | 2a | 20 | Fe | 2a | 5.88 | . |
4 | Fe | 2a | 21 | Fe | 2a | 2.57 | . |
4 | Fe | 2a | 22 | Fe | 2a | 8.46 | . |
4 | Fe | 2a | 23 | Fe | 2a | 2.46 | . |
4 | Fe | 2a | 24 | Fe | 2a | 10.34 | . |
4 | Fe | 2a | 25 | S | 2a | 6.77 | . |
4 | Fe | 2a | 26 | S | 2a | 3.89 | . |
4 | Fe | 2a | 27 | S | 2a | 4.27 | . |
4 | Fe | 2a | 28 | S | 2a | 8.12 | . |
4 | Fe | 2a | 29 | S | 2a | 7.14 | . |
4 | Fe | 2a | 30 | S | 2a | 3.64 | . |
4 | Fe | 2a | 31 | S | 2a | 6.54 | . |
4 | Fe | 2a | 32 | S | 2a | 5.27 | . |
5 | Fe | 2a | 6 | Fe | 2a | 10.60 | . |
5 | Fe | 2a | 7 | Fe | 2a | 2.97 | . |
5 | Fe | 2a | 8 | Fe | 2a | 9.53 | . |
5 | Fe | 2a | 9 | Fe | 2a | 4.02 | . |
5 | Fe | 2a | 10 | Fe | 2a | 6.85 | . |
5 | Fe | 2a | 11 | Fe | 2a | 4.50 | . |
5 | Fe | 2a | 12 | Fe | 2a | 7.42 | . |
5 | Fe | 2a | 13 | Fe | 2a | 7.61 | . |
5 | Fe | 2a | 14 | Fe | 2a | 4.55 | . |
5 | Fe | 2a | 15 | Fe | 2a | 8.52 | . |
5 | Fe | 2a | 16 | Fe | 2a | 2.59 | . |
5 | Fe | 2a | 17 | Fe | 2a | 4.99 | . |
5 | Fe | 2a | 18 | Fe | 2a | 6.09 | . |
5 | Fe | 2a | 19 | Fe | 2a | 9.49 | . |
5 | Fe | 2a | 20 | Fe | 2a | 3.00 | . |
5 | Fe | 2a | 21 | Fe | 2a | 6.49 | . |
5 | Fe | 2a | 22 | Fe | 2a | 4.32 | . |
5 | Fe | 2a | 23 | Fe | 2a | 5.51 | . |
5 | Fe | 2a | 24 | Fe | 2a | 6.29 | . |
5 | Fe | 2a | 25 | S | 2a | 2.31 | . |
5 | Fe | 2a | 26 | S | 2a | 8.51 | . |
5 | Fe | 2a | 27 | S | 2a | 7.55 | . |
5 | Fe | 2a | 28 | S | 2a | 4.02 | . |
5 | Fe | 2a | 29 | S | 2a | 9.74 | . |
5 | Fe | 2a | 30 | S | 2a | 2.41 | . |
5 | Fe | 2a | 31 | S | 2a | 10.46 | . |
5 | Fe | 2a | 32 | S | 2a | 2.28 | . |
6 | Fe | 2a | 7 | Fe | 2a | 9.53 | . |
6 | Fe | 2a | 8 | Fe | 2a | 2.97 | . |
6 | Fe | 2a | 9 | Fe | 2a | 6.85 | . |
6 | Fe | 2a | 10 | Fe | 2a | 4.02 | . |
6 | Fe | 2a | 11 | Fe | 2a | 7.42 | . |
6 | Fe | 2a | 12 | Fe | 2a | 4.50 | . |
6 | Fe | 2a | 13 | Fe | 2a | 4.55 | . |
6 | Fe | 2a | 14 | Fe | 2a | 7.61 | . |
6 | Fe | 2a | 15 | Fe | 2a | 2.59 | . |
6 | Fe | 2a | 16 | Fe | 2a | 8.52 | . |
6 | Fe | 2a | 17 | Fe | 2a | 6.09 | . |
6 | Fe | 2a | 18 | Fe | 2a | 4.99 | . |
6 | Fe | 2a | 19 | Fe | 2a | 3.00 | . |
6 | Fe | 2a | 20 | Fe | 2a | 9.49 | . |
6 | Fe | 2a | 21 | Fe | 2a | 4.32 | . |
6 | Fe | 2a | 22 | Fe | 2a | 6.49 | . |
6 | Fe | 2a | 23 | Fe | 2a | 6.29 | . |
6 | Fe | 2a | 24 | Fe | 2a | 5.51 | . |
6 | Fe | 2a | 25 | S | 2a | 8.51 | . |
6 | Fe | 2a | 26 | S | 2a | 2.31 | . |
6 | Fe | 2a | 27 | S | 2a | 4.02 | . |
6 | Fe | 2a | 28 | S | 2a | 7.55 | . |
6 | Fe | 2a | 29 | S | 2a | 2.41 | . |
6 | Fe | 2a | 30 | S | 2a | 9.74 | . |
6 | Fe | 2a | 31 | S | 2a | 2.28 | . |
6 | Fe | 2a | 32 | S | 2a | 10.46 | . |
7 | Fe | 2a | 8 | Fe | 2a | 10.60 | . |
7 | Fe | 2a | 9 | Fe | 2a | 2.90 | . |
7 | Fe | 2a | 10 | Fe | 2a | 8.33 | . |
7 | Fe | 2a | 11 | Fe | 2a | 4.58 | . |
7 | Fe | 2a | 12 | Fe | 2a | 6.30 | . |
7 | Fe | 2a | 13 | Fe | 2a | 8.46 | . |
7 | Fe | 2a | 14 | Fe | 2a | 2.57 | . |
7 | Fe | 2a | 15 | Fe | 2a | 10.12 | . |
7 | Fe | 2a | 16 | Fe | 2a | 2.53 | . |
7 | Fe | 2a | 17 | Fe | 2a | 6.32 | . |
7 | Fe | 2a | 18 | Fe | 2a | 4.67 | . |
7 | Fe | 2a | 19 | Fe | 2a | 8.56 | . |
7 | Fe | 2a | 20 | Fe | 2a | 2.89 | . |
7 | Fe | 2a | 21 | Fe | 2a | 5.89 | . |
7 | Fe | 2a | 22 | Fe | 2a | 5.92 | . |
7 | Fe | 2a | 23 | Fe | 2a | 4.08 | . |
7 | Fe | 2a | 24 | Fe | 2a | 6.72 | . |
7 | Fe | 2a | 25 | S | 2a | 4.03 | . |
7 | Fe | 2a | 26 | S | 2a | 7.85 | . |
7 | Fe | 2a | 27 | S | 2a | 5.90 | . |
7 | Fe | 2a | 28 | S | 2a | 4.92 | . |
7 | Fe | 2a | 29 | S | 2a | 10.55 | . |
7 | Fe | 2a | 30 | S | 2a | 2.50 | . |
7 | Fe | 2a | 31 | S | 2a | 8.92 | . |
7 | Fe | 2a | 32 | S | 2a | 2.40 | . |
8 | Fe | 2a | 9 | Fe | 2a | 8.33 | . |
8 | Fe | 2a | 10 | Fe | 2a | 2.90 | . |
8 | Fe | 2a | 11 | Fe | 2a | 6.30 | . |
8 | Fe | 2a | 12 | Fe | 2a | 4.58 | . |
8 | Fe | 2a | 13 | Fe | 2a | 2.57 | . |
8 | Fe | 2a | 14 | Fe | 2a | 8.46 | . |
8 | Fe | 2a | 15 | Fe | 2a | 2.53 | . |
8 | Fe | 2a | 16 | Fe | 2a | 10.12 | . |
8 | Fe | 2a | 17 | Fe | 2a | 4.67 | . |
8 | Fe | 2a | 18 | Fe | 2a | 6.32 | . |
8 | Fe | 2a | 19 | Fe | 2a | 2.89 | . |
8 | Fe | 2a | 20 | Fe | 2a | 8.56 | . |
8 | Fe | 2a | 21 | Fe | 2a | 5.92 | . |
8 | Fe | 2a | 22 | Fe | 2a | 5.89 | . |
8 | Fe | 2a | 23 | Fe | 2a | 6.72 | . |
8 | Fe | 2a | 24 | Fe | 2a | 4.08 | . |
8 | Fe | 2a | 25 | S | 2a | 7.85 | . |
8 | Fe | 2a | 26 | S | 2a | 4.03 | . |
8 | Fe | 2a | 27 | S | 2a | 4.92 | . |
8 | Fe | 2a | 28 | S | 2a | 5.90 | . |
8 | Fe | 2a | 29 | S | 2a | 2.50 | . |
8 | Fe | 2a | 30 | S | 2a | 10.55 | . |
8 | Fe | 2a | 31 | S | 2a | 2.40 | . |
8 | Fe | 2a | 32 | S | 2a | 8.92 | . |
9 | Fe | 2a | 10 | Fe | 2a | 10.60 | . |
9 | Fe | 2a | 11 | Fe | 2a | 7.38 | . |
9 | Fe | 2a | 12 | Fe | 2a | 4.68 | . |
9 | Fe | 2a | 13 | Fe | 2a | 10.26 | . |
9 | Fe | 2a | 14 | Fe | 2a | 2.49 | . |
9 | Fe | 2a | 15 | Fe | 2a | 8.60 | . |
9 | Fe | 2a | 16 | Fe | 2a | 2.47 | . |
9 | Fe | 2a | 17 | Fe | 2a | 8.67 | . |
9 | Fe | 2a | 18 | Fe | 2a | 2.42 | . |
9 | Fe | 2a | 19 | Fe | 2a | 6.26 | . |
9 | Fe | 2a | 20 | Fe | 2a | 5.56 | . |
9 | Fe | 2a | 21 | Fe | 2a | 3.00 | . |
9 | Fe | 2a | 22 | Fe | 2a | 8.19 | . |
9 | Fe | 2a | 23 | Fe | 2a | 2.85 | . |
9 | Fe | 2a | 24 | Fe | 2a | 9.38 | . |
9 | Fe | 2a | 25 | S | 2a | 6.33 | . |
9 | Fe | 2a | 26 | S | 2a | 5.06 | . |
9 | Fe | 2a | 27 | S | 2a | 3.52 | . |
9 | Fe | 2a | 28 | S | 2a | 7.29 | . |
9 | Fe | 2a | 29 | S | 2a | 7.95 | . |
9 | Fe | 2a | 30 | S | 2a | 4.31 | . |
9 | Fe | 2a | 31 | S | 2a | 6.46 | . |
9 | Fe | 2a | 32 | S | 2a | 4.38 | . |
10 | Fe | 2a | 11 | Fe | 2a | 4.68 | . |
10 | Fe | 2a | 12 | Fe | 2a | 7.38 | . |
10 | Fe | 2a | 13 | Fe | 2a | 2.49 | . |
10 | Fe | 2a | 14 | Fe | 2a | 10.26 | . |
10 | Fe | 2a | 15 | Fe | 2a | 2.47 | . |
10 | Fe | 2a | 16 | Fe | 2a | 8.60 | . |
10 | Fe | 2a | 17 | Fe | 2a | 2.42 | . |
10 | Fe | 2a | 18 | Fe | 2a | 8.67 | . |
10 | Fe | 2a | 19 | Fe | 2a | 5.56 | . |
10 | Fe | 2a | 20 | Fe | 2a | 6.26 | . |
10 | Fe | 2a | 21 | Fe | 2a | 8.19 | . |
10 | Fe | 2a | 22 | Fe | 2a | 3.00 | . |
10 | Fe | 2a | 23 | Fe | 2a | 9.38 | . |
10 | Fe | 2a | 24 | Fe | 2a | 2.85 | . |
10 | Fe | 2a | 25 | S | 2a | 5.06 | . |
10 | Fe | 2a | 26 | S | 2a | 6.33 | . |
10 | Fe | 2a | 27 | S | 2a | 7.29 | . |
10 | Fe | 2a | 28 | S | 2a | 3.52 | . |
10 | Fe | 2a | 29 | S | 2a | 4.31 | . |
10 | Fe | 2a | 30 | S | 2a | 7.95 | . |
10 | Fe | 2a | 31 | S | 2a | 4.38 | . |
10 | Fe | 2a | 32 | S | 2a | 6.46 | . |
11 | Fe | 2a | 12 | Fe | 2a | 10.60 | . |
11 | Fe | 2a | 13 | Fe | 2a | 4.05 | . |
11 | Fe | 2a | 14 | Fe | 2a | 6.71 | . |
11 | Fe | 2a | 15 | Fe | 2a | 5.78 | . |
11 | Fe | 2a | 16 | Fe | 2a | 6.03 | . |
11 | Fe | 2a | 17 | Fe | 2a | 2.80 | . |
11 | Fe | 2a | 18 | Fe | 2a | 9.13 | . |
11 | Fe | 2a | 19 | Fe | 2a | 8.07 | . |
11 | Fe | 2a | 20 | Fe | 2a | 2.88 | . |
11 | Fe | 2a | 21 | Fe | 2a | 10.35 | . |
11 | Fe | 2a | 22 | Fe | 2a | 2.60 | . |
11 | Fe | 2a | 23 | Fe | 2a | 8.46 | . |
11 | Fe | 2a | 24 | Fe | 2a | 2.55 | . |
11 | Fe | 2a | 25 | S | 2a | 2.31 | . |
11 | Fe | 2a | 26 | S | 2a | 9.24 | . |
11 | Fe | 2a | 27 | S | 2a | 10.46 | . |
11 | Fe | 2a | 28 | S | 2a | 2.31 | . |
11 | Fe | 2a | 29 | S | 2a | 5.98 | . |
11 | Fe | 2a | 30 | S | 2a | 4.91 | . |
11 | Fe | 2a | 31 | S | 2a | 7.88 | . |
11 | Fe | 2a | 32 | S | 2a | 3.78 | . |
12 | Fe | 2a | 13 | Fe | 2a | 6.71 | . |
12 | Fe | 2a | 14 | Fe | 2a | 4.05 | . |
12 | Fe | 2a | 15 | Fe | 2a | 6.03 | . |
12 | Fe | 2a | 16 | Fe | 2a | 5.78 | . |
12 | Fe | 2a | 17 | Fe | 2a | 9.13 | . |
12 | Fe | 2a | 18 | Fe | 2a | 2.80 | . |
12 | Fe | 2a | 19 | Fe | 2a | 2.88 | . |
12 | Fe | 2a | 20 | Fe | 2a | 8.07 | . |
12 | Fe | 2a | 21 | Fe | 2a | 2.60 | . |
12 | Fe | 2a | 22 | Fe | 2a | 10.35 | . |
12 | Fe | 2a | 23 | Fe | 2a | 2.55 | . |
12 | Fe | 2a | 24 | Fe | 2a | 8.46 | . |
12 | Fe | 2a | 25 | S | 2a | 9.24 | . |
12 | Fe | 2a | 26 | S | 2a | 2.31 | . |
12 | Fe | 2a | 27 | S | 2a | 2.31 | . |
12 | Fe | 2a | 28 | S | 2a | 10.46 | . |
12 | Fe | 2a | 29 | S | 2a | 4.91 | . |
12 | Fe | 2a | 30 | S | 2a | 5.98 | . |
12 | Fe | 2a | 31 | S | 2a | 3.78 | . |
12 | Fe | 2a | 32 | S | 2a | 7.88 | . |
13 | Fe | 2a | 14 | Fe | 2a | 10.60 | . |
13 | Fe | 2a | 15 | Fe | 2a | 2.75 | . |
13 | Fe | 2a | 16 | Fe | 2a | 9.41 | . |
13 | Fe | 2a | 17 | Fe | 2a | 2.69 | . |
13 | Fe | 2a | 18 | Fe | 2a | 8.52 | . |
13 | Fe | 2a | 19 | Fe | 2a | 4.19 | . |
13 | Fe | 2a | 20 | Fe | 2a | 6.67 | . |
13 | Fe | 2a | 21 | Fe | 2a | 7.35 | . |
13 | Fe | 2a | 22 | Fe | 2a | 4.81 | . |
13 | Fe | 2a | 23 | Fe | 2a | 8.54 | . |
13 | Fe | 2a | 24 | Fe | 2a | 2.53 | . |
13 | Fe | 2a | 25 | S | 2a | 6.03 | . |
13 | Fe | 2a | 26 | S | 2a | 5.72 | . |
13 | Fe | 2a | 27 | S | 2a | 6.74 | . |
13 | Fe | 2a | 28 | S | 2a | 4.25 | . |
13 | Fe | 2a | 29 | S | 2a | 2.50 | . |
13 | Fe | 2a | 30 | S | 2a | 8.85 | . |
13 | Fe | 2a | 31 | S | 2a | 3.86 | . |
13 | Fe | 2a | 32 | S | 2a | 7.12 | . |
14 | Fe | 2a | 15 | Fe | 2a | 9.41 | . |
14 | Fe | 2a | 16 | Fe | 2a | 2.75 | . |
14 | Fe | 2a | 17 | Fe | 2a | 8.52 | . |
14 | Fe | 2a | 18 | Fe | 2a | 2.69 | . |
14 | Fe | 2a | 19 | Fe | 2a | 6.67 | . |
14 | Fe | 2a | 20 | Fe | 2a | 4.19 | . |
14 | Fe | 2a | 21 | Fe | 2a | 4.81 | . |
14 | Fe | 2a | 22 | Fe | 2a | 7.35 | . |
14 | Fe | 2a | 23 | Fe | 2a | 2.53 | . |
14 | Fe | 2a | 24 | Fe | 2a | 8.54 | . |
14 | Fe | 2a | 25 | S | 2a | 5.72 | . |
14 | Fe | 2a | 26 | S | 2a | 6.03 | . |
14 | Fe | 2a | 27 | S | 2a | 4.25 | . |
14 | Fe | 2a | 28 | S | 2a | 6.74 | . |
14 | Fe | 2a | 29 | S | 2a | 8.85 | . |
14 | Fe | 2a | 30 | S | 2a | 2.50 | . |
14 | Fe | 2a | 31 | S | 2a | 7.12 | . |
14 | Fe | 2a | 32 | S | 2a | 3.86 | . |
15 | Fe | 2a | 16 | Fe | 2a | 10.60 | . |
15 | Fe | 2a | 17 | Fe | 2a | 3.81 | . |
15 | Fe | 2a | 18 | Fe | 2a | 6.98 | . |
15 | Fe | 2a | 19 | Fe | 2a | 4.19 | . |
15 | Fe | 2a | 20 | Fe | 2a | 7.94 | . |
15 | Fe | 2a | 21 | Fe | 2a | 6.11 | . |
15 | Fe | 2a | 22 | Fe | 2a | 4.87 | . |
15 | Fe | 2a | 23 | Fe | 2a | 7.57 | . |
15 | Fe | 2a | 24 | Fe | 2a | 4.66 | . |
15 | Fe | 2a | 25 | S | 2a | 6.51 | . |
15 | Fe | 2a | 26 | S | 2a | 4.66 | . |
15 | Fe | 2a | 27 | S | 2a | 5.32 | . |
15 | Fe | 2a | 28 | S | 2a | 5.67 | . |
15 | Fe | 2a | 29 | S | 2a | 2.55 | . |
15 | Fe | 2a | 30 | S | 2a | 9.78 | . |
15 | Fe | 2a | 31 | S | 2a | 2.39 | . |
15 | Fe | 2a | 32 | S | 2a | 8.53 | . |
16 | Fe | 2a | 17 | Fe | 2a | 6.98 | . |
16 | Fe | 2a | 18 | Fe | 2a | 3.81 | . |
16 | Fe | 2a | 19 | Fe | 2a | 7.94 | . |
16 | Fe | 2a | 20 | Fe | 2a | 4.19 | . |
16 | Fe | 2a | 21 | Fe | 2a | 4.87 | . |
16 | Fe | 2a | 22 | Fe | 2a | 6.11 | . |
16 | Fe | 2a | 23 | Fe | 2a | 4.66 | . |
16 | Fe | 2a | 24 | Fe | 2a | 7.57 | . |
16 | Fe | 2a | 25 | S | 2a | 4.66 | . |
16 | Fe | 2a | 26 | S | 2a | 6.51 | . |
16 | Fe | 2a | 27 | S | 2a | 5.67 | . |
16 | Fe | 2a | 28 | S | 2a | 5.32 | . |
16 | Fe | 2a | 29 | S | 2a | 9.78 | . |
16 | Fe | 2a | 30 | S | 2a | 2.55 | . |
16 | Fe | 2a | 31 | S | 2a | 8.53 | . |
16 | Fe | 2a | 32 | S | 2a | 2.39 | . |
17 | Fe | 2a | 18 | Fe | 2a | 10.60 | . |
17 | Fe | 2a | 19 | Fe | 2a | 6.78 | . |
17 | Fe | 2a | 20 | Fe | 2a | 5.10 | . |
17 | Fe | 2a | 21 | Fe | 2a | 9.92 | . |
17 | Fe | 2a | 22 | Fe | 2a | 2.58 | . |
17 | Fe | 2a | 23 | Fe | 2a | 10.40 | . |
17 | Fe | 2a | 24 | Fe | 2a | 2.51 | . |
17 | Fe | 2a | 25 | S | 2a | 3.49 | . |
17 | Fe | 2a | 26 | S | 2a | 8.32 | . |
17 | Fe | 2a | 27 | S | 2a | 8.91 | . |
17 | Fe | 2a | 28 | S | 2a | 2.25 | . |
17 | Fe | 2a | 29 | S | 2a | 5.18 | . |
17 | Fe | 2a | 30 | S | 2a | 6.63 | . |
17 | Fe | 2a | 31 | S | 2a | 5.88 | . |
17 | Fe | 2a | 32 | S | 2a | 4.86 | . |
18 | Fe | 2a | 19 | Fe | 2a | 5.10 | . |
18 | Fe | 2a | 20 | Fe | 2a | 6.78 | . |
18 | Fe | 2a | 21 | Fe | 2a | 2.58 | . |
18 | Fe | 2a | 22 | Fe | 2a | 9.92 | . |
18 | Fe | 2a | 23 | Fe | 2a | 2.51 | . |
18 | Fe | 2a | 24 | Fe | 2a | 10.40 | . |
18 | Fe | 2a | 25 | S | 2a | 8.32 | . |
18 | Fe | 2a | 26 | S | 2a | 3.49 | . |
18 | Fe | 2a | 27 | S | 2a | 2.25 | . |
18 | Fe | 2a | 28 | S | 2a | 8.91 | . |
18 | Fe | 2a | 29 | S | 2a | 6.63 | . |
18 | Fe | 2a | 30 | S | 2a | 5.18 | . |
18 | Fe | 2a | 31 | S | 2a | 4.86 | . |
18 | Fe | 2a | 32 | S | 2a | 5.88 | . |
19 | Fe | 2a | 20 | Fe | 2a | 10.60 | . |
19 | Fe | 2a | 21 | Fe | 2a | 3.26 | . |
19 | Fe | 2a | 22 | Fe | 2a | 8.09 | . |
19 | Fe | 2a | 23 | Fe | 2a | 4.49 | . |
19 | Fe | 2a | 24 | Fe | 2a | 6.24 | . |
19 | Fe | 2a | 25 | S | 2a | 9.70 | . |
19 | Fe | 2a | 26 | S | 2a | 2.26 | . |
19 | Fe | 2a | 27 | S | 2a | 3.30 | . |
19 | Fe | 2a | 28 | S | 2a | 8.30 | . |
19 | Fe | 2a | 29 | S | 2a | 2.24 | . |
19 | Fe | 2a | 30 | S | 2a | 8.49 | . |
19 | Fe | 2a | 31 | S | 2a | 2.31 | . |
19 | Fe | 2a | 32 | S | 2a | 10.29 | . |
20 | Fe | 2a | 21 | Fe | 2a | 8.09 | . |
20 | Fe | 2a | 22 | Fe | 2a | 3.26 | . |
20 | Fe | 2a | 23 | Fe | 2a | 6.24 | . |
20 | Fe | 2a | 24 | Fe | 2a | 4.49 | . |
20 | Fe | 2a | 25 | S | 2a | 2.26 | . |
20 | Fe | 2a | 26 | S | 2a | 9.70 | . |
20 | Fe | 2a | 27 | S | 2a | 8.30 | . |
20 | Fe | 2a | 28 | S | 2a | 3.30 | . |
20 | Fe | 2a | 29 | S | 2a | 8.49 | . |
20 | Fe | 2a | 30 | S | 2a | 2.24 | . |
20 | Fe | 2a | 31 | S | 2a | 10.29 | . |
20 | Fe | 2a | 32 | S | 2a | 2.31 | . |
21 | Fe | 2a | 22 | Fe | 2a | 10.60 | . |
21 | Fe | 2a | 23 | Fe | 2a | 2.86 | . |
21 | Fe | 2a | 24 | Fe | 2a | 9.19 | . |
21 | Fe | 2a | 25 | S | 2a | 8.63 | . |
21 | Fe | 2a | 26 | S | 2a | 2.43 | . |
21 | Fe | 2a | 27 | S | 2a | 2.54 | . |
21 | Fe | 2a | 28 | S | 2a | 10.06 | . |
21 | Fe | 2a | 29 | S | 2a | 5.03 | . |
21 | Fe | 2a | 30 | S | 2a | 5.91 | . |
21 | Fe | 2a | 31 | S | 2a | 4.42 | . |
21 | Fe | 2a | 32 | S | 2a | 7.15 | . |
22 | Fe | 2a | 23 | Fe | 2a | 9.19 | . |
22 | Fe | 2a | 24 | Fe | 2a | 2.86 | . |
22 | Fe | 2a | 25 | S | 2a | 2.43 | . |
22 | Fe | 2a | 26 | S | 2a | 8.63 | . |
22 | Fe | 2a | 27 | S | 2a | 10.06 | . |
22 | Fe | 2a | 28 | S | 2a | 2.54 | . |
22 | Fe | 2a | 29 | S | 2a | 5.91 | . |
22 | Fe | 2a | 30 | S | 2a | 5.03 | . |
22 | Fe | 2a | 31 | S | 2a | 7.15 | . |
22 | Fe | 2a | 32 | S | 2a | 4.42 | . |
23 | Fe | 2a | 24 | Fe | 2a | 10.60 | . |
23 | Fe | 2a | 25 | S | 2a | 7.18 | . |
23 | Fe | 2a | 26 | S | 2a | 4.34 | . |
23 | Fe | 2a | 27 | S | 2a | 2.41 | . |
23 | Fe | 2a | 28 | S | 2a | 8.88 | . |
23 | Fe | 2a | 29 | S | 2a | 6.70 | . |
23 | Fe | 2a | 30 | S | 2a | 4.32 | . |
23 | Fe | 2a | 31 | S | 2a | 5.19 | . |
23 | Fe | 2a | 32 | S | 2a | 6.06 | . |
24 | Fe | 2a | 25 | S | 2a | 4.34 | . |
24 | Fe | 2a | 26 | S | 2a | 7.18 | . |
24 | Fe | 2a | 27 | S | 2a | 8.88 | . |
24 | Fe | 2a | 28 | S | 2a | 2.41 | . |
24 | Fe | 2a | 29 | S | 2a | 4.32 | . |
24 | Fe | 2a | 30 | S | 2a | 6.70 | . |
24 | Fe | 2a | 31 | S | 2a | 6.06 | . |
24 | Fe | 2a | 32 | S | 2a | 5.19 | . |
25 | S | 2a | 26 | S | 2a | 10.60 | . |
25 | S | 2a | 27 | S | 2a | 9.43 | . |
25 | S | 2a | 28 | S | 2a | 3.31 | . |
25 | S | 2a | 29 | S | 2a | 7.49 | . |
25 | S | 2a | 30 | S | 2a | 3.49 | . |
25 | S | 2a | 31 | S | 2a | 8.86 | . |
25 | S | 2a | 32 | S | 2a | 3.56 | . |
26 | S | 2a | 27 | S | 2a | 3.31 | . |
26 | S | 2a | 28 | S | 2a | 9.43 | . |
26 | S | 2a | 29 | S | 2a | 3.49 | . |
26 | S | 2a | 30 | S | 2a | 7.49 | . |
26 | S | 2a | 31 | S | 2a | 3.56 | . |
26 | S | 2a | 32 | S | 2a | 8.86 | . |
27 | S | 2a | 28 | S | 2a | 10.60 | . |
27 | S | 2a | 29 | S | 2a | 5.41 | . |
27 | S | 2a | 30 | S | 2a | 6.50 | . |
27 | S | 2a | 31 | S | 2a | 3.03 | . |
27 | S | 2a | 32 | S | 2a | 7.63 | . |
28 | S | 2a | 29 | S | 2a | 6.50 | . |
28 | S | 2a | 30 | S | 2a | 5.41 | . |
28 | S | 2a | 31 | S | 2a | 7.63 | . |
28 | S | 2a | 32 | S | 2a | 3.03 | . |
29 | S | 2a | 30 | S | 2a | 10.60 | . |
29 | S | 2a | 31 | S | 2a | 3.35 | . |
29 | S | 2a | 32 | S | 2a | 9.34 | . |
30 | S | 2a | 31 | S | 2a | 9.34 | . |
30 | S | 2a | 32 | S | 2a | 3.35 | . |
31 | S | 2a | 32 | S | 2a | 10.60 | . |
DFT calculations |
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LMTO-GF calculations |
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References |
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