Crystal system |
trigonal |
Space group number |
167 |
Hermann-Mauguin |
R-3c |
Hall |
-R 3 2"c |
Point group |
-3m |
Normalized formula |
Fe2S3 |
The number of formula units per unit cell |
6 |
The total number of atoms per unit cell |
30 |
The number of inequivalent sites per unit cell |
2 |
Structure search |
MP |
a (Å) |
5.7353 |
b (Å) |
5.7353 |
c (Å) |
14.8261 |
α (deg.) |
90.000 |
β (deg.) |
90.000 |
γ (deg.) |
120.000 |
Volume (Å3) |
422.346 |
Density (g/cm3) |
4.904 |
DFT calculations (details) | |
---|---|
Formation energy (vs. elemental phases) |
-407.8 meV/atom |
Formation energy above hull |
112.8 meV/atom |
Compounds with the same formula: Fe2S3 |
1 entry found |
Compounds with the same elements: Fe-S |
45 entries found |
DFT calculations (details) | |
---|---|
Magnetic ordering |
Ferromagnetic |
Total magnetic moment |
10.56 μB/cell |
Averaged magnetic moment |
0.35 μB/atom |
Magnetic polarization, Js = μ0Ms |
0.29 T (= 230.8 emu/cm3) |
LMTO-GF calculations (details) | |
---|---|
Curie temperature, TC |
|
DFT calculations (details) | |
---|---|
Magnetic easy axis |
|
Magnetic hardness parameter, κ |
|
index | species | w | x | y | z | m (μB) | Esoc100 (meV) | Esoc001 (meV) |
---|---|---|---|---|---|---|---|---|
1 | Fe | 12c | 0.666667 | 0.333333 | 0.179160 | 0.78 | . | . |
2 | Fe | 12c | 0.333333 | 0.666667 | 0.320840 | 0.78 | . | . |
3 | Fe | 12c | 0.000000 | 0.000000 | 0.154174 | 0.78 | . | . |
4 | Fe | 12c | 0.333333 | 0.666667 | 0.012493 | 0.78 | . | . |
5 | Fe | 12c | 0.333333 | 0.666667 | 0.512493 | 0.78 | . | . |
6 | Fe | 12c | 0.000000 | 0.000000 | 0.654174 | 0.78 | . | . |
7 | Fe | 12c | 0.666667 | 0.333333 | 0.487507 | 0.78 | . | . |
8 | Fe | 12c | 0.000000 | 0.000000 | 0.345826 | 0.78 | . | . |
9 | Fe | 12c | 0.000000 | 0.000000 | 0.845826 | 0.78 | . | . |
10 | Fe | 12c | 0.666667 | 0.333333 | 0.987507 | 0.78 | . | . |
11 | Fe | 12c | 0.333333 | 0.666667 | 0.820840 | 0.78 | . | . |
12 | Fe | 12c | 0.666667 | 0.333333 | 0.679160 | 0.78 | . | . |
13 | S | 18e | 0.984077 | 0.650744 | 0.083333 | 0.03 | . | . |
14 | S | 18e | 0.666667 | 0.015923 | 0.083333 | 0.03 | . | . |
15 | S | 18e | 0.349256 | 0.333333 | 0.083333 | 0.03 | . | . |
16 | S | 18e | 0.682589 | 0.682589 | 0.250000 | 0.03 | . | . |
17 | S | 18e | 0.317411 | 0.000000 | 0.250000 | 0.03 | . | . |
18 | S | 18e | 0.000000 | 0.317411 | 0.250000 | 0.03 | . | . |
19 | S | 18e | 0.650744 | 0.984077 | 0.416667 | 0.03 | . | . |
20 | S | 18e | 0.333333 | 0.349256 | 0.416667 | 0.03 | . | . |
21 | S | 18e | 0.015923 | 0.666667 | 0.416667 | 0.03 | . | . |
22 | S | 18e | 0.349256 | 0.015923 | 0.583333 | 0.03 | . | . |
23 | S | 18e | 0.984077 | 0.333333 | 0.583333 | 0.03 | . | . |
24 | S | 18e | 0.666667 | 0.650744 | 0.583333 | 0.03 | . | . |
25 | S | 18e | 0.317411 | 0.317411 | 0.750000 | 0.03 | . | . |
26 | S | 18e | 0.000000 | 0.682589 | 0.750000 | 0.03 | . | . |
27 | S | 18e | 0.682589 | 0.000000 | 0.750000 | 0.03 | . | . |
28 | S | 18e | 0.015923 | 0.349256 | 0.916667 | 0.03 | . | . |
29 | S | 18e | 0.650744 | 0.666667 | 0.916667 | 0.03 | . | . |
30 | S | 18e | 0.333333 | 0.984077 | 0.916667 | 0.03 | . | . |
site i | site j | distance (Å) | Jij (meV) | ||||
---|---|---|---|---|---|---|---|
1 | Fe | 12c | 2 | Fe | 12c | 3.92 | . |
1 | Fe | 12c | 3 | Fe | 12c | 3.33 | . |
1 | Fe | 12c | 4 | Fe | 12c | 4.13 | . |
1 | Fe | 12c | 5 | Fe | 12c | 5.95 | . |
1 | Fe | 12c | 6 | Fe | 12c | 7.78 | . |
1 | Fe | 12c | 7 | Fe | 12c | 4.57 | . |
1 | Fe | 12c | 8 | Fe | 12c | 4.13 | . |
1 | Fe | 12c | 9 | Fe | 12c | 5.95 | . |
1 | Fe | 12c | 10 | Fe | 12c | 2.84 | . |
1 | Fe | 12c | 11 | Fe | 12c | 6.26 | . |
1 | Fe | 12c | 12 | Fe | 12c | 7.41 | . |
1 | Fe | 12c | 13 | S | 18e | 2.31 | . |
1 | Fe | 12c | 14 | S | 18e | 2.31 | . |
1 | Fe | 12c | 15 | S | 18e | 2.31 | . |
1 | Fe | 12c | 16 | S | 18e | 2.22 | . |
1 | Fe | 12c | 17 | S | 18e | 2.22 | . |
1 | Fe | 12c | 18 | S | 18e | 2.22 | . |
1 | Fe | 12c | 19 | S | 18e | 4.03 | . |
1 | Fe | 12c | 20 | S | 18e | 4.03 | . |
1 | Fe | 12c | 21 | S | 18e | 4.03 | . |
1 | Fe | 12c | 22 | S | 18e | 6.26 | . |
1 | Fe | 12c | 23 | S | 18e | 6.26 | . |
1 | Fe | 12c | 24 | S | 18e | 6.26 | . |
1 | Fe | 12c | 25 | S | 18e | 6.66 | . |
1 | Fe | 12c | 26 | S | 18e | 6.66 | . |
1 | Fe | 12c | 27 | S | 18e | 6.66 | . |
1 | Fe | 12c | 28 | S | 18e | 4.36 | . |
1 | Fe | 12c | 29 | S | 18e | 4.36 | . |
1 | Fe | 12c | 30 | S | 18e | 4.36 | . |
2 | Fe | 12c | 3 | Fe | 12c | 4.13 | . |
2 | Fe | 12c | 4 | Fe | 12c | 4.57 | . |
2 | Fe | 12c | 5 | Fe | 12c | 2.84 | . |
2 | Fe | 12c | 6 | Fe | 12c | 5.95 | . |
2 | Fe | 12c | 7 | Fe | 12c | 4.13 | . |
2 | Fe | 12c | 8 | Fe | 12c | 3.33 | . |
2 | Fe | 12c | 9 | Fe | 12c | 7.78 | . |
2 | Fe | 12c | 10 | Fe | 12c | 5.95 | . |
2 | Fe | 12c | 11 | Fe | 12c | 7.41 | . |
2 | Fe | 12c | 12 | Fe | 12c | 6.26 | . |
2 | Fe | 12c | 13 | S | 18e | 4.03 | . |
2 | Fe | 12c | 14 | S | 18e | 4.03 | . |
2 | Fe | 12c | 15 | S | 18e | 4.03 | . |
2 | Fe | 12c | 16 | S | 18e | 2.22 | . |
2 | Fe | 12c | 17 | S | 18e | 2.22 | . |
2 | Fe | 12c | 18 | S | 18e | 2.22 | . |
2 | Fe | 12c | 19 | S | 18e | 2.31 | . |
2 | Fe | 12c | 20 | S | 18e | 2.31 | . |
2 | Fe | 12c | 21 | S | 18e | 2.31 | . |
2 | Fe | 12c | 22 | S | 18e | 4.36 | . |
2 | Fe | 12c | 23 | S | 18e | 4.36 | . |
2 | Fe | 12c | 24 | S | 18e | 4.36 | . |
2 | Fe | 12c | 25 | S | 18e | 6.66 | . |
2 | Fe | 12c | 26 | S | 18e | 6.66 | . |
2 | Fe | 12c | 27 | S | 18e | 6.66 | . |
2 | Fe | 12c | 28 | S | 18e | 6.26 | . |
2 | Fe | 12c | 29 | S | 18e | 6.26 | . |
2 | Fe | 12c | 30 | S | 18e | 6.26 | . |
3 | Fe | 12c | 4 | Fe | 12c | 3.92 | . |
3 | Fe | 12c | 5 | Fe | 12c | 6.26 | . |
3 | Fe | 12c | 6 | Fe | 12c | 7.41 | . |
3 | Fe | 12c | 7 | Fe | 12c | 5.95 | . |
3 | Fe | 12c | 8 | Fe | 12c | 2.84 | . |
3 | Fe | 12c | 9 | Fe | 12c | 4.57 | . |
3 | Fe | 12c | 10 | Fe | 12c | 4.13 | . |
3 | Fe | 12c | 11 | Fe | 12c | 5.95 | . |
3 | Fe | 12c | 12 | Fe | 12c | 7.78 | . |
3 | Fe | 12c | 13 | S | 18e | 2.22 | . |
3 | Fe | 12c | 14 | S | 18e | 2.22 | . |
3 | Fe | 12c | 15 | S | 18e | 2.22 | . |
3 | Fe | 12c | 16 | S | 18e | 2.31 | . |
3 | Fe | 12c | 17 | S | 18e | 2.31 | . |
3 | Fe | 12c | 18 | S | 18e | 2.31 | . |
3 | Fe | 12c | 19 | S | 18e | 4.36 | . |
3 | Fe | 12c | 20 | S | 18e | 4.36 | . |
3 | Fe | 12c | 21 | S | 18e | 4.36 | . |
3 | Fe | 12c | 22 | S | 18e | 6.66 | . |
3 | Fe | 12c | 23 | S | 18e | 6.66 | . |
3 | Fe | 12c | 24 | S | 18e | 6.66 | . |
3 | Fe | 12c | 25 | S | 18e | 6.26 | . |
3 | Fe | 12c | 26 | S | 18e | 6.26 | . |
3 | Fe | 12c | 27 | S | 18e | 6.26 | . |
3 | Fe | 12c | 28 | S | 18e | 4.03 | . |
3 | Fe | 12c | 29 | S | 18e | 4.03 | . |
3 | Fe | 12c | 30 | S | 18e | 4.03 | . |
4 | Fe | 12c | 5 | Fe | 12c | 7.41 | . |
4 | Fe | 12c | 6 | Fe | 12c | 6.26 | . |
4 | Fe | 12c | 7 | Fe | 12c | 7.78 | . |
4 | Fe | 12c | 8 | Fe | 12c | 5.95 | . |
4 | Fe | 12c | 9 | Fe | 12c | 4.13 | . |
4 | Fe | 12c | 10 | Fe | 12c | 3.33 | . |
4 | Fe | 12c | 11 | Fe | 12c | 2.84 | . |
4 | Fe | 12c | 12 | Fe | 12c | 5.95 | . |
4 | Fe | 12c | 13 | S | 18e | 2.22 | . |
4 | Fe | 12c | 14 | S | 18e | 2.22 | . |
4 | Fe | 12c | 15 | S | 18e | 2.22 | . |
4 | Fe | 12c | 16 | S | 18e | 4.03 | . |
4 | Fe | 12c | 17 | S | 18e | 4.03 | . |
4 | Fe | 12c | 18 | S | 18e | 4.03 | . |
4 | Fe | 12c | 19 | S | 18e | 6.26 | . |
4 | Fe | 12c | 20 | S | 18e | 6.26 | . |
4 | Fe | 12c | 21 | S | 18e | 6.26 | . |
4 | Fe | 12c | 22 | S | 18e | 6.66 | . |
4 | Fe | 12c | 23 | S | 18e | 6.66 | . |
4 | Fe | 12c | 24 | S | 18e | 6.66 | . |
4 | Fe | 12c | 25 | S | 18e | 4.36 | . |
4 | Fe | 12c | 26 | S | 18e | 4.36 | . |
4 | Fe | 12c | 27 | S | 18e | 4.36 | . |
4 | Fe | 12c | 28 | S | 18e | 2.31 | . |
4 | Fe | 12c | 29 | S | 18e | 2.31 | . |
4 | Fe | 12c | 30 | S | 18e | 2.31 | . |
5 | Fe | 12c | 6 | Fe | 12c | 3.92 | . |
5 | Fe | 12c | 7 | Fe | 12c | 3.33 | . |
5 | Fe | 12c | 8 | Fe | 12c | 4.13 | . |
5 | Fe | 12c | 9 | Fe | 12c | 5.95 | . |
5 | Fe | 12c | 10 | Fe | 12c | 7.78 | . |
5 | Fe | 12c | 11 | Fe | 12c | 4.57 | . |
5 | Fe | 12c | 12 | Fe | 12c | 4.13 | . |
5 | Fe | 12c | 13 | S | 18e | 6.66 | . |
5 | Fe | 12c | 14 | S | 18e | 6.66 | . |
5 | Fe | 12c | 15 | S | 18e | 6.66 | . |
5 | Fe | 12c | 16 | S | 18e | 4.36 | . |
5 | Fe | 12c | 17 | S | 18e | 4.36 | . |
5 | Fe | 12c | 18 | S | 18e | 4.36 | . |
5 | Fe | 12c | 19 | S | 18e | 2.31 | . |
5 | Fe | 12c | 20 | S | 18e | 2.31 | . |
5 | Fe | 12c | 21 | S | 18e | 2.31 | . |
5 | Fe | 12c | 22 | S | 18e | 2.22 | . |
5 | Fe | 12c | 23 | S | 18e | 2.22 | . |
5 | Fe | 12c | 24 | S | 18e | 2.22 | . |
5 | Fe | 12c | 25 | S | 18e | 4.03 | . |
5 | Fe | 12c | 26 | S | 18e | 4.03 | . |
5 | Fe | 12c | 27 | S | 18e | 4.03 | . |
5 | Fe | 12c | 28 | S | 18e | 6.26 | . |
5 | Fe | 12c | 29 | S | 18e | 6.26 | . |
5 | Fe | 12c | 30 | S | 18e | 6.26 | . |
6 | Fe | 12c | 7 | Fe | 12c | 4.13 | . |
6 | Fe | 12c | 8 | Fe | 12c | 4.57 | . |
6 | Fe | 12c | 9 | Fe | 12c | 2.84 | . |
6 | Fe | 12c | 10 | Fe | 12c | 5.95 | . |
6 | Fe | 12c | 11 | Fe | 12c | 4.13 | . |
6 | Fe | 12c | 12 | Fe | 12c | 3.33 | . |
6 | Fe | 12c | 13 | S | 18e | 6.66 | . |
6 | Fe | 12c | 14 | S | 18e | 6.66 | . |
6 | Fe | 12c | 15 | S | 18e | 6.66 | . |
6 | Fe | 12c | 16 | S | 18e | 6.26 | . |
6 | Fe | 12c | 17 | S | 18e | 6.26 | . |
6 | Fe | 12c | 18 | S | 18e | 6.26 | . |
6 | Fe | 12c | 19 | S | 18e | 4.03 | . |
6 | Fe | 12c | 20 | S | 18e | 4.03 | . |
6 | Fe | 12c | 21 | S | 18e | 4.03 | . |
6 | Fe | 12c | 22 | S | 18e | 2.22 | . |
6 | Fe | 12c | 23 | S | 18e | 2.22 | . |
6 | Fe | 12c | 24 | S | 18e | 2.22 | . |
6 | Fe | 12c | 25 | S | 18e | 2.31 | . |
6 | Fe | 12c | 26 | S | 18e | 2.31 | . |
6 | Fe | 12c | 27 | S | 18e | 2.31 | . |
6 | Fe | 12c | 28 | S | 18e | 4.36 | . |
6 | Fe | 12c | 29 | S | 18e | 4.36 | . |
6 | Fe | 12c | 30 | S | 18e | 4.36 | . |
7 | Fe | 12c | 8 | Fe | 12c | 3.92 | . |
7 | Fe | 12c | 9 | Fe | 12c | 6.26 | . |
7 | Fe | 12c | 10 | Fe | 12c | 7.41 | . |
7 | Fe | 12c | 11 | Fe | 12c | 5.95 | . |
7 | Fe | 12c | 12 | Fe | 12c | 2.84 | . |
7 | Fe | 12c | 13 | S | 18e | 6.26 | . |
7 | Fe | 12c | 14 | S | 18e | 6.26 | . |
7 | Fe | 12c | 15 | S | 18e | 6.26 | . |
7 | Fe | 12c | 16 | S | 18e | 4.03 | . |
7 | Fe | 12c | 17 | S | 18e | 4.03 | . |
7 | Fe | 12c | 18 | S | 18e | 4.03 | . |
7 | Fe | 12c | 19 | S | 18e | 2.22 | . |
7 | Fe | 12c | 20 | S | 18e | 2.22 | . |
7 | Fe | 12c | 21 | S | 18e | 2.22 | . |
7 | Fe | 12c | 22 | S | 18e | 2.31 | . |
7 | Fe | 12c | 23 | S | 18e | 2.31 | . |
7 | Fe | 12c | 24 | S | 18e | 2.31 | . |
7 | Fe | 12c | 25 | S | 18e | 4.36 | . |
7 | Fe | 12c | 26 | S | 18e | 4.36 | . |
7 | Fe | 12c | 27 | S | 18e | 4.36 | . |
7 | Fe | 12c | 28 | S | 18e | 6.66 | . |
7 | Fe | 12c | 29 | S | 18e | 6.66 | . |
7 | Fe | 12c | 30 | S | 18e | 6.66 | . |
8 | Fe | 12c | 9 | Fe | 12c | 7.41 | . |
8 | Fe | 12c | 10 | Fe | 12c | 6.26 | . |
8 | Fe | 12c | 11 | Fe | 12c | 7.78 | . |
8 | Fe | 12c | 12 | Fe | 12c | 5.95 | . |
8 | Fe | 12c | 13 | S | 18e | 4.36 | . |
8 | Fe | 12c | 14 | S | 18e | 4.36 | . |
8 | Fe | 12c | 15 | S | 18e | 4.36 | . |
8 | Fe | 12c | 16 | S | 18e | 2.31 | . |
8 | Fe | 12c | 17 | S | 18e | 2.31 | . |
8 | Fe | 12c | 18 | S | 18e | 2.31 | . |
8 | Fe | 12c | 19 | S | 18e | 2.22 | . |
8 | Fe | 12c | 20 | S | 18e | 2.22 | . |
8 | Fe | 12c | 21 | S | 18e | 2.22 | . |
8 | Fe | 12c | 22 | S | 18e | 4.03 | . |
8 | Fe | 12c | 23 | S | 18e | 4.03 | . |
8 | Fe | 12c | 24 | S | 18e | 4.03 | . |
8 | Fe | 12c | 25 | S | 18e | 6.26 | . |
8 | Fe | 12c | 26 | S | 18e | 6.26 | . |
8 | Fe | 12c | 27 | S | 18e | 6.26 | . |
8 | Fe | 12c | 28 | S | 18e | 6.66 | . |
8 | Fe | 12c | 29 | S | 18e | 6.66 | . |
8 | Fe | 12c | 30 | S | 18e | 6.66 | . |
9 | Fe | 12c | 10 | Fe | 12c | 3.92 | . |
9 | Fe | 12c | 11 | Fe | 12c | 3.33 | . |
9 | Fe | 12c | 12 | Fe | 12c | 4.13 | . |
9 | Fe | 12c | 13 | S | 18e | 4.03 | . |
9 | Fe | 12c | 14 | S | 18e | 4.03 | . |
9 | Fe | 12c | 15 | S | 18e | 4.03 | . |
9 | Fe | 12c | 16 | S | 18e | 6.26 | . |
9 | Fe | 12c | 17 | S | 18e | 6.26 | . |
9 | Fe | 12c | 18 | S | 18e | 6.26 | . |
9 | Fe | 12c | 19 | S | 18e | 6.66 | . |
9 | Fe | 12c | 20 | S | 18e | 6.66 | . |
9 | Fe | 12c | 21 | S | 18e | 6.66 | . |
9 | Fe | 12c | 22 | S | 18e | 4.36 | . |
9 | Fe | 12c | 23 | S | 18e | 4.36 | . |
9 | Fe | 12c | 24 | S | 18e | 4.36 | . |
9 | Fe | 12c | 25 | S | 18e | 2.31 | . |
9 | Fe | 12c | 26 | S | 18e | 2.31 | . |
9 | Fe | 12c | 27 | S | 18e | 2.31 | . |
9 | Fe | 12c | 28 | S | 18e | 2.22 | . |
9 | Fe | 12c | 29 | S | 18e | 2.22 | . |
9 | Fe | 12c | 30 | S | 18e | 2.22 | . |
10 | Fe | 12c | 11 | Fe | 12c | 4.13 | . |
10 | Fe | 12c | 12 | Fe | 12c | 4.57 | . |
10 | Fe | 12c | 13 | S | 18e | 2.31 | . |
10 | Fe | 12c | 14 | S | 18e | 2.31 | . |
10 | Fe | 12c | 15 | S | 18e | 2.31 | . |
10 | Fe | 12c | 16 | S | 18e | 4.36 | . |
10 | Fe | 12c | 17 | S | 18e | 4.36 | . |
10 | Fe | 12c | 18 | S | 18e | 4.36 | . |
10 | Fe | 12c | 19 | S | 18e | 6.66 | . |
10 | Fe | 12c | 20 | S | 18e | 6.66 | . |
10 | Fe | 12c | 21 | S | 18e | 6.66 | . |
10 | Fe | 12c | 22 | S | 18e | 6.26 | . |
10 | Fe | 12c | 23 | S | 18e | 6.26 | . |
10 | Fe | 12c | 24 | S | 18e | 6.26 | . |
10 | Fe | 12c | 25 | S | 18e | 4.03 | . |
10 | Fe | 12c | 26 | S | 18e | 4.03 | . |
10 | Fe | 12c | 27 | S | 18e | 4.03 | . |
10 | Fe | 12c | 28 | S | 18e | 2.22 | . |
10 | Fe | 12c | 29 | S | 18e | 2.22 | . |
10 | Fe | 12c | 30 | S | 18e | 2.22 | . |
11 | Fe | 12c | 12 | Fe | 12c | 3.92 | . |
11 | Fe | 12c | 13 | S | 18e | 4.36 | . |
11 | Fe | 12c | 14 | S | 18e | 4.36 | . |
11 | Fe | 12c | 15 | S | 18e | 4.36 | . |
11 | Fe | 12c | 16 | S | 18e | 6.66 | . |
11 | Fe | 12c | 17 | S | 18e | 6.66 | . |
11 | Fe | 12c | 18 | S | 18e | 6.66 | . |
11 | Fe | 12c | 19 | S | 18e | 6.26 | . |
11 | Fe | 12c | 20 | S | 18e | 6.26 | . |
11 | Fe | 12c | 21 | S | 18e | 6.26 | . |
11 | Fe | 12c | 22 | S | 18e | 4.03 | . |
11 | Fe | 12c | 23 | S | 18e | 4.03 | . |
11 | Fe | 12c | 24 | S | 18e | 4.03 | . |
11 | Fe | 12c | 25 | S | 18e | 2.22 | . |
11 | Fe | 12c | 26 | S | 18e | 2.22 | . |
11 | Fe | 12c | 27 | S | 18e | 2.22 | . |
11 | Fe | 12c | 28 | S | 18e | 2.31 | . |
11 | Fe | 12c | 29 | S | 18e | 2.31 | . |
11 | Fe | 12c | 30 | S | 18e | 2.31 | . |
12 | Fe | 12c | 13 | S | 18e | 6.26 | . |
12 | Fe | 12c | 14 | S | 18e | 6.26 | . |
12 | Fe | 12c | 15 | S | 18e | 6.26 | . |
12 | Fe | 12c | 16 | S | 18e | 6.66 | . |
12 | Fe | 12c | 17 | S | 18e | 6.66 | . |
12 | Fe | 12c | 18 | S | 18e | 6.66 | . |
12 | Fe | 12c | 19 | S | 18e | 4.36 | . |
12 | Fe | 12c | 20 | S | 18e | 4.36 | . |
12 | Fe | 12c | 21 | S | 18e | 4.36 | . |
12 | Fe | 12c | 22 | S | 18e | 2.31 | . |
12 | Fe | 12c | 23 | S | 18e | 2.31 | . |
12 | Fe | 12c | 24 | S | 18e | 2.31 | . |
12 | Fe | 12c | 25 | S | 18e | 2.22 | . |
12 | Fe | 12c | 26 | S | 18e | 2.22 | . |
12 | Fe | 12c | 27 | S | 18e | 2.22 | . |
12 | Fe | 12c | 28 | S | 18e | 4.03 | . |
12 | Fe | 12c | 29 | S | 18e | 4.03 | . |
12 | Fe | 12c | 30 | S | 18e | 4.03 | . |
13 | S | 18e | 14 | S | 18e | 3.15 | . |
13 | S | 18e | 15 | S | 18e | 3.15 | . |
13 | S | 18e | 16 | S | 18e | 3.07 | . |
13 | S | 18e | 17 | S | 18e | 3.15 | . |
13 | S | 18e | 18 | S | 18e | 3.15 | . |
13 | S | 18e | 19 | S | 18e | 5.95 | . |
13 | S | 18e | 20 | S | 18e | 5.91 | . |
13 | S | 18e | 21 | S | 18e | 4.94 | . |
13 | S | 18e | 22 | S | 18e | 7.70 | . |
13 | S | 18e | 23 | S | 18e | 7.63 | . |
13 | S | 18e | 24 | S | 18e | 7.63 | . |
13 | S | 18e | 25 | S | 18e | 5.95 | . |
13 | S | 18e | 26 | S | 18e | 4.94 | . |
13 | S | 18e | 27 | S | 18e | 5.91 | . |
13 | S | 18e | 28 | S | 18e | 3.07 | . |
13 | S | 18e | 29 | S | 18e | 3.15 | . |
13 | S | 18e | 30 | S | 18e | 3.15 | . |
14 | S | 18e | 15 | S | 18e | 3.15 | . |
14 | S | 18e | 16 | S | 18e | 3.15 | . |
14 | S | 18e | 17 | S | 18e | 3.15 | . |
14 | S | 18e | 18 | S | 18e | 3.07 | . |
14 | S | 18e | 19 | S | 18e | 4.94 | . |
14 | S | 18e | 20 | S | 18e | 5.95 | . |
14 | S | 18e | 21 | S | 18e | 5.91 | . |
14 | S | 18e | 22 | S | 18e | 7.63 | . |
14 | S | 18e | 23 | S | 18e | 7.63 | . |
14 | S | 18e | 24 | S | 18e | 7.70 | . |
14 | S | 18e | 25 | S | 18e | 5.91 | . |
14 | S | 18e | 26 | S | 18e | 5.95 | . |
14 | S | 18e | 27 | S | 18e | 4.94 | . |
14 | S | 18e | 28 | S | 18e | 3.15 | . |
14 | S | 18e | 29 | S | 18e | 3.15 | . |
14 | S | 18e | 30 | S | 18e | 3.07 | . |
15 | S | 18e | 16 | S | 18e | 3.15 | . |
15 | S | 18e | 17 | S | 18e | 3.07 | . |
15 | S | 18e | 18 | S | 18e | 3.15 | . |
15 | S | 18e | 19 | S | 18e | 5.91 | . |
15 | S | 18e | 20 | S | 18e | 4.94 | . |
15 | S | 18e | 21 | S | 18e | 5.95 | . |
15 | S | 18e | 22 | S | 18e | 7.63 | . |
15 | S | 18e | 23 | S | 18e | 7.70 | . |
15 | S | 18e | 24 | S | 18e | 7.63 | . |
15 | S | 18e | 25 | S | 18e | 4.94 | . |
15 | S | 18e | 26 | S | 18e | 5.91 | . |
15 | S | 18e | 27 | S | 18e | 5.95 | . |
15 | S | 18e | 28 | S | 18e | 3.15 | . |
15 | S | 18e | 29 | S | 18e | 3.07 | . |
15 | S | 18e | 30 | S | 18e | 3.15 | . |
16 | S | 18e | 17 | S | 18e | 3.15 | . |
16 | S | 18e | 18 | S | 18e | 3.15 | . |
16 | S | 18e | 19 | S | 18e | 3.07 | . |
16 | S | 18e | 20 | S | 18e | 3.15 | . |
16 | S | 18e | 21 | S | 18e | 3.15 | . |
16 | S | 18e | 22 | S | 18e | 5.95 | . |
16 | S | 18e | 23 | S | 18e | 5.91 | . |
16 | S | 18e | 24 | S | 18e | 4.94 | . |
16 | S | 18e | 25 | S | 18e | 7.70 | . |
16 | S | 18e | 26 | S | 18e | 7.63 | . |
16 | S | 18e | 27 | S | 18e | 7.63 | . |
16 | S | 18e | 28 | S | 18e | 5.95 | . |
16 | S | 18e | 29 | S | 18e | 4.94 | . |
16 | S | 18e | 30 | S | 18e | 5.91 | . |
17 | S | 18e | 18 | S | 18e | 3.15 | . |
17 | S | 18e | 19 | S | 18e | 3.15 | . |
17 | S | 18e | 20 | S | 18e | 3.15 | . |
17 | S | 18e | 21 | S | 18e | 3.07 | . |
17 | S | 18e | 22 | S | 18e | 4.94 | . |
17 | S | 18e | 23 | S | 18e | 5.95 | . |
17 | S | 18e | 24 | S | 18e | 5.91 | . |
17 | S | 18e | 25 | S | 18e | 7.63 | . |
17 | S | 18e | 26 | S | 18e | 7.63 | . |
17 | S | 18e | 27 | S | 18e | 7.70 | . |
17 | S | 18e | 28 | S | 18e | 5.91 | . |
17 | S | 18e | 29 | S | 18e | 5.95 | . |
17 | S | 18e | 30 | S | 18e | 4.94 | . |
18 | S | 18e | 19 | S | 18e | 3.15 | . |
18 | S | 18e | 20 | S | 18e | 3.07 | . |
18 | S | 18e | 21 | S | 18e | 3.15 | . |
18 | S | 18e | 22 | S | 18e | 5.91 | . |
18 | S | 18e | 23 | S | 18e | 4.94 | . |
18 | S | 18e | 24 | S | 18e | 5.95 | . |
18 | S | 18e | 25 | S | 18e | 7.63 | . |
18 | S | 18e | 26 | S | 18e | 7.70 | . |
18 | S | 18e | 27 | S | 18e | 7.63 | . |
18 | S | 18e | 28 | S | 18e | 4.94 | . |
18 | S | 18e | 29 | S | 18e | 5.91 | . |
18 | S | 18e | 30 | S | 18e | 5.95 | . |
19 | S | 18e | 20 | S | 18e | 3.15 | . |
19 | S | 18e | 21 | S | 18e | 3.15 | . |
19 | S | 18e | 22 | S | 18e | 3.07 | . |
19 | S | 18e | 23 | S | 18e | 3.15 | . |
19 | S | 18e | 24 | S | 18e | 3.15 | . |
19 | S | 18e | 25 | S | 18e | 5.95 | . |
19 | S | 18e | 26 | S | 18e | 5.91 | . |
19 | S | 18e | 27 | S | 18e | 4.94 | . |
19 | S | 18e | 28 | S | 18e | 7.70 | . |
19 | S | 18e | 29 | S | 18e | 7.63 | . |
19 | S | 18e | 30 | S | 18e | 7.63 | . |
20 | S | 18e | 21 | S | 18e | 3.15 | . |
20 | S | 18e | 22 | S | 18e | 3.15 | . |
20 | S | 18e | 23 | S | 18e | 3.15 | . |
20 | S | 18e | 24 | S | 18e | 3.07 | . |
20 | S | 18e | 25 | S | 18e | 4.94 | . |
20 | S | 18e | 26 | S | 18e | 5.95 | . |
20 | S | 18e | 27 | S | 18e | 5.91 | . |
20 | S | 18e | 28 | S | 18e | 7.63 | . |
20 | S | 18e | 29 | S | 18e | 7.63 | . |
20 | S | 18e | 30 | S | 18e | 7.70 | . |
21 | S | 18e | 22 | S | 18e | 3.15 | . |
21 | S | 18e | 23 | S | 18e | 3.07 | . |
21 | S | 18e | 24 | S | 18e | 3.15 | . |
21 | S | 18e | 25 | S | 18e | 5.91 | . |
21 | S | 18e | 26 | S | 18e | 4.94 | . |
21 | S | 18e | 27 | S | 18e | 5.95 | . |
21 | S | 18e | 28 | S | 18e | 7.63 | . |
21 | S | 18e | 29 | S | 18e | 7.70 | . |
21 | S | 18e | 30 | S | 18e | 7.63 | . |
22 | S | 18e | 23 | S | 18e | 3.15 | . |
22 | S | 18e | 24 | S | 18e | 3.15 | . |
22 | S | 18e | 25 | S | 18e | 3.07 | . |
22 | S | 18e | 26 | S | 18e | 3.15 | . |
22 | S | 18e | 27 | S | 18e | 3.15 | . |
22 | S | 18e | 28 | S | 18e | 5.95 | . |
22 | S | 18e | 29 | S | 18e | 5.91 | . |
22 | S | 18e | 30 | S | 18e | 4.94 | . |
23 | S | 18e | 24 | S | 18e | 3.15 | . |
23 | S | 18e | 25 | S | 18e | 3.15 | . |
23 | S | 18e | 26 | S | 18e | 3.15 | . |
23 | S | 18e | 27 | S | 18e | 3.07 | . |
23 | S | 18e | 28 | S | 18e | 4.94 | . |
23 | S | 18e | 29 | S | 18e | 5.95 | . |
23 | S | 18e | 30 | S | 18e | 5.91 | . |
24 | S | 18e | 25 | S | 18e | 3.15 | . |
24 | S | 18e | 26 | S | 18e | 3.07 | . |
24 | S | 18e | 27 | S | 18e | 3.15 | . |
24 | S | 18e | 28 | S | 18e | 5.91 | . |
24 | S | 18e | 29 | S | 18e | 4.94 | . |
24 | S | 18e | 30 | S | 18e | 5.95 | . |
25 | S | 18e | 26 | S | 18e | 3.15 | . |
25 | S | 18e | 27 | S | 18e | 3.15 | . |
25 | S | 18e | 28 | S | 18e | 3.07 | . |
25 | S | 18e | 29 | S | 18e | 3.15 | . |
25 | S | 18e | 30 | S | 18e | 3.15 | . |
26 | S | 18e | 27 | S | 18e | 3.15 | . |
26 | S | 18e | 28 | S | 18e | 3.15 | . |
26 | S | 18e | 29 | S | 18e | 3.15 | . |
26 | S | 18e | 30 | S | 18e | 3.07 | . |
27 | S | 18e | 28 | S | 18e | 3.15 | . |
27 | S | 18e | 29 | S | 18e | 3.07 | . |
27 | S | 18e | 30 | S | 18e | 3.15 | . |
28 | S | 18e | 29 | S | 18e | 3.15 | . |
28 | S | 18e | 30 | S | 18e | 3.15 | . |
29 | S | 18e | 30 | S | 18e | 3.15 | . |
DFT calculations |
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LMTO-GF calculations |
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References |
Materials Project: mp-952567 |