Crystal system |
orthorhombic |
Space group number |
44 |
Hermann-Mauguin |
Imm2 |
Hall |
I 2 -2 |
Point group |
mm2 |
Normalized formula |
FeNiS2 |
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 |
7 |
Structure search |
MP |
a (Å) |
8.0199 |
b (Å) |
11.4112 |
c (Å) |
8.0423 |
α (deg.) |
90.000 |
β (deg.) |
90.000 |
γ (deg.) |
90.000 |
Volume (Å3) |
736.011 |
Density (g/cm3) |
3.225 |
DFT calculations (details) | |
---|---|
Formation energy (vs. elemental phases) |
-171.4 meV/atom |
Formation energy above hull |
|
Compounds with the same formula: FeNiS2 |
2 entries found |
Compounds with the same elements: Fe-Ni-S |
5 entries found |
Binary compounds in Fe-Ni system |
17 entries found |
Binary compounds in Fe-S system |
45 entries found |
Binary compounds in Ni-S system |
25 entries found |
DFT calculations (details) | |
---|---|
Magnetic ordering |
Ferromagnetic |
Total magnetic moment |
24.00 μB/cell |
Averaged magnetic moment |
0.75 μB/atom |
Magnetic polarization, Js = μ0Ms |
0.38 T (= 302.4 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 | 4d | 0.500000 | 0.006717 | 0.250229 | 2.48 | . | . |
2 | Fe | 4d | 0.000000 | 0.506717 | 0.249771 | 2.48 | . | . |
3 | Fe | 4d | 0.155043 | 0.156623 | 0.000000 | 2.35 | . | . |
4 | Fe | 4d | 0.844957 | 0.156623 | 0.000000 | 2.35 | . | . |
5 | Fe | 4c | 0.000000 | 0.506717 | 0.750229 | 2.48 | . | . |
6 | Fe | 4c | 0.500000 | 0.006717 | 0.749771 | 2.48 | . | . |
7 | Fe | 4c | 0.655043 | 0.656623 | 0.500000 | 2.35 | . | . |
8 | Fe | 4c | 0.344957 | 0.656623 | 0.500000 | 2.35 | . | . |
9 | Ni | 4d | 0.500000 | 0.502196 | 0.328015 | 0.25 | . | . |
10 | Ni | 4d | 0.829058 | 0.832169 | 0.000000 | 0.20 | . | . |
11 | Ni | 4d | 0.170942 | 0.832169 | 0.000000 | 0.20 | . | . |
12 | Ni | 4d | 0.000000 | 0.002196 | 0.171985 | 0.25 | . | . |
13 | Ni | 4c | 0.000000 | 0.002196 | 0.828015 | 0.25 | . | . |
14 | Ni | 4c | 0.329058 | 0.332169 | 0.500000 | 0.20 | . | . |
15 | Ni | 4c | 0.670942 | 0.332169 | 0.500000 | 0.20 | . | . |
16 | Ni | 4c | 0.500000 | 0.502196 | 0.671985 | 0.25 | . | . |
17 | S | 4d | 0.500000 | 0.778260 | 0.357131 | 0.05 | . | . |
18 | S | 4d | 0.500000 | 0.228293 | 0.363894 | 0.03 | . | . |
19 | S | 4d | 0.724961 | 0.997871 | 0.139483 | 0.04 | . | . |
20 | S | 4d | 0.275039 | 0.997871 | 0.139483 | 0.04 | . | . |
21 | S | 4d | 0.000000 | 0.728293 | 0.136106 | 0.03 | . | . |
22 | S | 4d | 0.000000 | 0.278260 | 0.142869 | 0.05 | . | . |
23 | S | 4d | 0.775039 | 0.497871 | 0.360517 | 0.04 | . | . |
24 | S | 4d | 0.224961 | 0.497871 | 0.360517 | 0.04 | . | . |
25 | S | 8e | 0.000000 | 0.278260 | 0.857131 | 0.05 | . | . |
26 | S | 8e | 0.000000 | 0.728293 | 0.863894 | 0.03 | . | . |
27 | S | 8e | 0.224961 | 0.497871 | 0.639483 | 0.04 | . | . |
28 | S | 8e | 0.775039 | 0.497871 | 0.639483 | 0.04 | . | . |
29 | S | 8e | 0.500000 | 0.228293 | 0.636106 | 0.03 | . | . |
30 | S | 8e | 0.500000 | 0.778260 | 0.642869 | 0.05 | . | . |
31 | S | 8e | 0.275039 | 0.997871 | 0.860517 | 0.04 | . | . |
32 | S | 8e | 0.724961 | 0.997871 | 0.860517 | 0.04 | . | . |
site i | site j | distance (Å) | Jij (meV) | ||||
---|---|---|---|---|---|---|---|
1 | Fe | 4d | 2 | Fe | 4d | 6.97 | . |
1 | Fe | 4d | 3 | Fe | 4d | 3.82 | . |
1 | Fe | 4d | 4 | Fe | 4d | 3.82 | . |
1 | Fe | 4d | 5 | Fe | 4c | 8.05 | . |
1 | Fe | 4d | 6 | Fe | 4c | 4.02 | . |
1 | Fe | 4d | 7 | Fe | 4c | 4.64 | . |
1 | Fe | 4d | 8 | Fe | 4c | 4.64 | . |
1 | Fe | 4d | 9 | Ni | 4d | 5.69 | . |
1 | Fe | 4d | 10 | Ni | 4d | 3.87 | . |
1 | Fe | 4d | 11 | Ni | 4d | 3.87 | . |
1 | Fe | 4d | 12 | Ni | 4d | 4.06 | . |
1 | Fe | 4d | 13 | Ni | 4c | 5.25 | . |
1 | Fe | 4d | 14 | Ni | 4c | 4.44 | . |
1 | Fe | 4d | 15 | Ni | 4c | 4.44 | . |
1 | Fe | 4d | 16 | Ni | 4c | 6.59 | . |
1 | Fe | 4d | 17 | S | 4d | 2.75 | . |
1 | Fe | 4d | 18 | S | 4d | 2.69 | . |
1 | Fe | 4d | 19 | S | 4d | 2.01 | . |
1 | Fe | 4d | 20 | S | 4d | 2.01 | . |
1 | Fe | 4d | 21 | S | 4d | 5.20 | . |
1 | Fe | 4d | 22 | S | 4d | 5.14 | . |
1 | Fe | 4d | 23 | S | 4d | 6.09 | . |
1 | Fe | 4d | 24 | S | 4d | 6.09 | . |
1 | Fe | 4d | 25 | S | 8e | 5.97 | . |
1 | Fe | 4d | 26 | S | 8e | 5.99 | . |
1 | Fe | 4d | 27 | S | 8e | 6.79 | . |
1 | Fe | 4d | 28 | S | 8e | 6.79 | . |
1 | Fe | 4d | 29 | S | 8e | 4.00 | . |
1 | Fe | 4d | 30 | S | 8e | 4.09 | . |
1 | Fe | 4d | 31 | S | 8e | 3.62 | . |
1 | Fe | 4d | 32 | S | 8e | 3.62 | . |
2 | Fe | 4d | 3 | Fe | 4d | 4.64 | . |
2 | Fe | 4d | 4 | Fe | 4d | 4.64 | . |
2 | Fe | 4d | 5 | Fe | 4c | 4.02 | . |
2 | Fe | 4d | 6 | Fe | 4c | 8.05 | . |
2 | Fe | 4d | 7 | Fe | 4c | 3.82 | . |
2 | Fe | 4d | 8 | Fe | 4c | 3.82 | . |
2 | Fe | 4d | 9 | Ni | 4d | 4.06 | . |
2 | Fe | 4d | 10 | Ni | 4d | 4.44 | . |
2 | Fe | 4d | 11 | Ni | 4d | 4.44 | . |
2 | Fe | 4d | 12 | Ni | 4d | 5.69 | . |
2 | Fe | 4d | 13 | Ni | 4c | 6.59 | . |
2 | Fe | 4d | 14 | Ni | 4c | 3.87 | . |
2 | Fe | 4d | 15 | Ni | 4c | 3.87 | . |
2 | Fe | 4d | 16 | Ni | 4c | 5.25 | . |
2 | Fe | 4d | 17 | S | 4d | 5.14 | . |
2 | Fe | 4d | 18 | S | 4d | 5.20 | . |
2 | Fe | 4d | 19 | S | 4d | 6.09 | . |
2 | Fe | 4d | 20 | S | 4d | 6.09 | . |
2 | Fe | 4d | 21 | S | 4d | 2.69 | . |
2 | Fe | 4d | 22 | S | 4d | 2.75 | . |
2 | Fe | 4d | 23 | S | 4d | 2.01 | . |
2 | Fe | 4d | 24 | S | 4d | 2.01 | . |
2 | Fe | 4d | 25 | S | 8e | 4.09 | . |
2 | Fe | 4d | 26 | S | 8e | 4.00 | . |
2 | Fe | 4d | 27 | S | 8e | 3.62 | . |
2 | Fe | 4d | 28 | S | 8e | 3.62 | . |
2 | Fe | 4d | 29 | S | 8e | 5.99 | . |
2 | Fe | 4d | 30 | S | 8e | 5.97 | . |
2 | Fe | 4d | 31 | S | 8e | 6.79 | . |
2 | Fe | 4d | 32 | S | 8e | 6.79 | . |
3 | Fe | 4d | 4 | Fe | 4d | 2.49 | . |
3 | Fe | 4d | 5 | Fe | 4c | 4.64 | . |
3 | Fe | 4d | 6 | Fe | 4c | 3.82 | . |
3 | Fe | 4d | 7 | Fe | 4c | 8.05 | . |
3 | Fe | 4d | 8 | Fe | 4c | 7.14 | . |
3 | Fe | 4d | 9 | Ni | 4d | 5.49 | . |
3 | Fe | 4d | 10 | Ni | 4d | 4.53 | . |
3 | Fe | 4d | 11 | Ni | 4d | 3.70 | . |
3 | Fe | 4d | 12 | Ni | 4d | 2.56 | . |
3 | Fe | 4d | 13 | Ni | 4c | 2.56 | . |
3 | Fe | 4d | 14 | Ni | 4c | 4.70 | . |
3 | Fe | 4d | 15 | Ni | 4c | 5.94 | . |
3 | Fe | 4d | 16 | Ni | 4c | 5.49 | . |
3 | Fe | 4d | 17 | S | 4d | 5.88 | . |
3 | Fe | 4d | 18 | S | 4d | 4.11 | . |
3 | Fe | 4d | 19 | S | 4d | 4.05 | . |
3 | Fe | 4d | 20 | S | 4d | 2.34 | . |
3 | Fe | 4d | 21 | S | 4d | 5.16 | . |
3 | Fe | 4d | 22 | S | 4d | 2.19 | . |
3 | Fe | 4d | 23 | S | 4d | 5.73 | . |
3 | Fe | 4d | 24 | S | 4d | 4.89 | . |
3 | Fe | 4d | 25 | S | 8e | 2.19 | . |
3 | Fe | 4d | 26 | S | 8e | 5.16 | . |
3 | Fe | 4d | 27 | S | 8e | 4.89 | . |
3 | Fe | 4d | 28 | S | 8e | 5.73 | . |
3 | Fe | 4d | 29 | S | 8e | 4.11 | . |
3 | Fe | 4d | 30 | S | 8e | 5.88 | . |
3 | Fe | 4d | 31 | S | 8e | 2.34 | . |
3 | Fe | 4d | 32 | S | 8e | 4.05 | . |
4 | Fe | 4d | 5 | Fe | 4c | 4.64 | . |
4 | Fe | 4d | 6 | Fe | 4c | 3.82 | . |
4 | Fe | 4d | 7 | Fe | 4c | 7.14 | . |
4 | Fe | 4d | 8 | Fe | 4c | 8.05 | . |
4 | Fe | 4d | 9 | Ni | 4d | 5.49 | . |
4 | Fe | 4d | 10 | Ni | 4d | 3.70 | . |
4 | Fe | 4d | 11 | Ni | 4d | 4.53 | . |
4 | Fe | 4d | 12 | Ni | 4d | 2.56 | . |
4 | Fe | 4d | 13 | Ni | 4c | 2.56 | . |
4 | Fe | 4d | 14 | Ni | 4c | 5.94 | . |
4 | Fe | 4d | 15 | Ni | 4c | 4.70 | . |
4 | Fe | 4d | 16 | Ni | 4c | 5.49 | . |
4 | Fe | 4d | 17 | S | 4d | 5.88 | . |
4 | Fe | 4d | 18 | S | 4d | 4.11 | . |
4 | Fe | 4d | 19 | S | 4d | 2.34 | . |
4 | Fe | 4d | 20 | S | 4d | 4.05 | . |
4 | Fe | 4d | 21 | S | 4d | 5.16 | . |
4 | Fe | 4d | 22 | S | 4d | 2.19 | . |
4 | Fe | 4d | 23 | S | 4d | 4.89 | . |
4 | Fe | 4d | 24 | S | 4d | 5.73 | . |
4 | Fe | 4d | 25 | S | 8e | 2.19 | . |
4 | Fe | 4d | 26 | S | 8e | 5.16 | . |
4 | Fe | 4d | 27 | S | 8e | 5.73 | . |
4 | Fe | 4d | 28 | S | 8e | 4.89 | . |
4 | Fe | 4d | 29 | S | 8e | 4.11 | . |
4 | Fe | 4d | 30 | S | 8e | 5.88 | . |
4 | Fe | 4d | 31 | S | 8e | 4.05 | . |
4 | Fe | 4d | 32 | S | 8e | 2.34 | . |
5 | Fe | 4c | 6 | Fe | 4c | 6.97 | . |
5 | Fe | 4c | 7 | Fe | 4c | 3.82 | . |
5 | Fe | 4c | 8 | Fe | 4c | 3.82 | . |
5 | Fe | 4c | 9 | Ni | 4d | 5.25 | . |
5 | Fe | 4c | 10 | Ni | 4d | 4.44 | . |
5 | Fe | 4c | 11 | Ni | 4d | 4.44 | . |
5 | Fe | 4c | 12 | Ni | 4d | 6.59 | . |
5 | Fe | 4c | 13 | Ni | 4c | 5.69 | . |
5 | Fe | 4c | 14 | Ni | 4c | 3.87 | . |
5 | Fe | 4c | 15 | Ni | 4c | 3.87 | . |
5 | Fe | 4c | 16 | Ni | 4c | 4.06 | . |
5 | Fe | 4c | 17 | S | 4d | 5.97 | . |
5 | Fe | 4c | 18 | S | 4d | 5.99 | . |
5 | Fe | 4c | 19 | S | 4d | 6.79 | . |
5 | Fe | 4c | 20 | S | 4d | 6.79 | . |
5 | Fe | 4c | 21 | S | 4d | 4.00 | . |
5 | Fe | 4c | 22 | S | 4d | 4.09 | . |
5 | Fe | 4c | 23 | S | 4d | 3.62 | . |
5 | Fe | 4c | 24 | S | 4d | 3.62 | . |
5 | Fe | 4c | 25 | S | 8e | 2.75 | . |
5 | Fe | 4c | 26 | S | 8e | 2.69 | . |
5 | Fe | 4c | 27 | S | 8e | 2.01 | . |
5 | Fe | 4c | 28 | S | 8e | 2.01 | . |
5 | Fe | 4c | 29 | S | 8e | 5.20 | . |
5 | Fe | 4c | 30 | S | 8e | 5.14 | . |
5 | Fe | 4c | 31 | S | 8e | 6.09 | . |
5 | Fe | 4c | 32 | S | 8e | 6.09 | . |
6 | Fe | 4c | 7 | Fe | 4c | 4.64 | . |
6 | Fe | 4c | 8 | Fe | 4c | 4.64 | . |
6 | Fe | 4c | 9 | Ni | 4d | 6.59 | . |
6 | Fe | 4c | 10 | Ni | 4d | 3.87 | . |
6 | Fe | 4c | 11 | Ni | 4d | 3.87 | . |
6 | Fe | 4c | 12 | Ni | 4d | 5.25 | . |
6 | Fe | 4c | 13 | Ni | 4c | 4.06 | . |
6 | Fe | 4c | 14 | Ni | 4c | 4.44 | . |
6 | Fe | 4c | 15 | Ni | 4c | 4.44 | . |
6 | Fe | 4c | 16 | Ni | 4c | 5.69 | . |
6 | Fe | 4c | 17 | S | 4d | 4.09 | . |
6 | Fe | 4c | 18 | S | 4d | 4.00 | . |
6 | Fe | 4c | 19 | S | 4d | 3.62 | . |
6 | Fe | 4c | 20 | S | 4d | 3.62 | . |
6 | Fe | 4c | 21 | S | 4d | 5.99 | . |
6 | Fe | 4c | 22 | S | 4d | 5.97 | . |
6 | Fe | 4c | 23 | S | 4d | 6.79 | . |
6 | Fe | 4c | 24 | S | 4d | 6.79 | . |
6 | Fe | 4c | 25 | S | 8e | 5.14 | . |
6 | Fe | 4c | 26 | S | 8e | 5.20 | . |
6 | Fe | 4c | 27 | S | 8e | 6.09 | . |
6 | Fe | 4c | 28 | S | 8e | 6.09 | . |
6 | Fe | 4c | 29 | S | 8e | 2.69 | . |
6 | Fe | 4c | 30 | S | 8e | 2.75 | . |
6 | Fe | 4c | 31 | S | 8e | 2.01 | . |
6 | Fe | 4c | 32 | S | 8e | 2.01 | . |
7 | Fe | 4c | 8 | Fe | 4c | 2.49 | . |
7 | Fe | 4c | 9 | Ni | 4d | 2.56 | . |
7 | Fe | 4c | 10 | Ni | 4d | 4.70 | . |
7 | Fe | 4c | 11 | Ni | 4d | 5.94 | . |
7 | Fe | 4c | 12 | Ni | 4d | 5.49 | . |
7 | Fe | 4c | 13 | Ni | 4c | 5.49 | . |
7 | Fe | 4c | 14 | Ni | 4c | 4.53 | . |
7 | Fe | 4c | 15 | Ni | 4c | 3.70 | . |
7 | Fe | 4c | 16 | Ni | 4c | 2.56 | . |
7 | Fe | 4c | 17 | S | 4d | 2.19 | . |
7 | Fe | 4c | 18 | S | 4d | 5.16 | . |
7 | Fe | 4c | 19 | S | 4d | 4.89 | . |
7 | Fe | 4c | 20 | S | 4d | 5.73 | . |
7 | Fe | 4c | 21 | S | 4d | 4.11 | . |
7 | Fe | 4c | 22 | S | 4d | 5.88 | . |
7 | Fe | 4c | 23 | S | 4d | 2.34 | . |
7 | Fe | 4c | 24 | S | 4d | 4.05 | . |
7 | Fe | 4c | 25 | S | 8e | 5.88 | . |
7 | Fe | 4c | 26 | S | 8e | 4.11 | . |
7 | Fe | 4c | 27 | S | 8e | 4.05 | . |
7 | Fe | 4c | 28 | S | 8e | 2.34 | . |
7 | Fe | 4c | 29 | S | 8e | 5.16 | . |
7 | Fe | 4c | 30 | S | 8e | 2.19 | . |
7 | Fe | 4c | 31 | S | 8e | 5.73 | . |
7 | Fe | 4c | 32 | S | 8e | 4.89 | . |
8 | Fe | 4c | 9 | Ni | 4d | 2.56 | . |
8 | Fe | 4c | 10 | Ni | 4d | 5.94 | . |
8 | Fe | 4c | 11 | Ni | 4d | 4.70 | . |
8 | Fe | 4c | 12 | Ni | 4d | 5.49 | . |
8 | Fe | 4c | 13 | Ni | 4c | 5.49 | . |
8 | Fe | 4c | 14 | Ni | 4c | 3.70 | . |
8 | Fe | 4c | 15 | Ni | 4c | 4.53 | . |
8 | Fe | 4c | 16 | Ni | 4c | 2.56 | . |
8 | Fe | 4c | 17 | S | 4d | 2.19 | . |
8 | Fe | 4c | 18 | S | 4d | 5.16 | . |
8 | Fe | 4c | 19 | S | 4d | 5.73 | . |
8 | Fe | 4c | 20 | S | 4d | 4.89 | . |
8 | Fe | 4c | 21 | S | 4d | 4.11 | . |
8 | Fe | 4c | 22 | S | 4d | 5.88 | . |
8 | Fe | 4c | 23 | S | 4d | 4.05 | . |
8 | Fe | 4c | 24 | S | 4d | 2.34 | . |
8 | Fe | 4c | 25 | S | 8e | 5.88 | . |
8 | Fe | 4c | 26 | S | 8e | 4.11 | . |
8 | Fe | 4c | 27 | S | 8e | 2.34 | . |
8 | Fe | 4c | 28 | S | 8e | 4.05 | . |
8 | Fe | 4c | 29 | S | 8e | 5.16 | . |
8 | Fe | 4c | 30 | S | 8e | 2.19 | . |
8 | Fe | 4c | 31 | S | 8e | 4.89 | . |
8 | Fe | 4c | 32 | S | 8e | 5.73 | . |
9 | Ni | 4d | 10 | Ni | 4d | 5.30 | . |
9 | Ni | 4d | 11 | Ni | 4d | 5.30 | . |
9 | Ni | 4d | 12 | Ni | 4d | 7.09 | . |
9 | Ni | 4d | 13 | Ni | 4c | 8.05 | . |
9 | Ni | 4d | 14 | Ni | 4c | 2.75 | . |
9 | Ni | 4d | 15 | Ni | 4c | 2.75 | . |
9 | Ni | 4d | 16 | Ni | 4c | 2.77 | . |
9 | Ni | 4d | 17 | S | 4d | 3.16 | . |
9 | Ni | 4d | 18 | S | 4d | 3.14 | . |
9 | Ni | 4d | 19 | S | 4d | 6.13 | . |
9 | Ni | 4d | 20 | S | 4d | 6.13 | . |
9 | Ni | 4d | 21 | S | 4d | 5.01 | . |
9 | Ni | 4d | 22 | S | 4d | 4.98 | . |
9 | Ni | 4d | 23 | S | 4d | 2.22 | . |
9 | Ni | 4d | 24 | S | 4d | 2.22 | . |
9 | Ni | 4d | 25 | S | 8e | 6.08 | . |
9 | Ni | 4d | 26 | S | 8e | 6.06 | . |
9 | Ni | 4d | 27 | S | 8e | 3.34 | . |
9 | Ni | 4d | 28 | S | 8e | 3.34 | . |
9 | Ni | 4d | 29 | S | 8e | 3.99 | . |
9 | Ni | 4d | 30 | S | 8e | 4.04 | . |
9 | Ni | 4d | 31 | S | 8e | 7.03 | . |
9 | Ni | 4d | 32 | S | 8e | 7.03 | . |
10 | Ni | 4d | 11 | Ni | 4d | 2.74 | . |
10 | Ni | 4d | 12 | Ni | 4d | 2.75 | . |
10 | Ni | 4d | 13 | Ni | 4c | 2.75 | . |
10 | Ni | 4d | 14 | Ni | 4c | 8.05 | . |
10 | Ni | 4d | 15 | Ni | 4c | 7.09 | . |
10 | Ni | 4d | 16 | Ni | 4c | 5.30 | . |
10 | Ni | 4d | 17 | S | 4d | 3.95 | . |
10 | Ni | 4d | 18 | S | 4d | 6.00 | . |
10 | Ni | 4d | 19 | S | 4d | 2.35 | . |
10 | Ni | 4d | 20 | S | 4d | 4.20 | . |
10 | Ni | 4d | 21 | S | 4d | 2.12 | . |
10 | Ni | 4d | 22 | S | 4d | 5.40 | . |
10 | Ni | 4d | 23 | S | 4d | 4.81 | . |
10 | Ni | 4d | 24 | S | 4d | 5.75 | . |
10 | Ni | 4d | 25 | S | 8e | 5.40 | . |
10 | Ni | 4d | 26 | S | 8e | 2.12 | . |
10 | Ni | 4d | 27 | S | 8e | 5.75 | . |
10 | Ni | 4d | 28 | S | 8e | 4.81 | . |
10 | Ni | 4d | 29 | S | 8e | 6.00 | . |
10 | Ni | 4d | 30 | S | 8e | 3.95 | . |
10 | Ni | 4d | 31 | S | 8e | 4.20 | . |
10 | Ni | 4d | 32 | S | 8e | 2.35 | . |
11 | Ni | 4d | 12 | Ni | 4d | 2.75 | . |
11 | Ni | 4d | 13 | Ni | 4c | 2.75 | . |
11 | Ni | 4d | 14 | Ni | 4c | 7.09 | . |
11 | Ni | 4d | 15 | Ni | 4c | 8.05 | . |
11 | Ni | 4d | 16 | Ni | 4c | 5.30 | . |
11 | Ni | 4d | 17 | S | 4d | 3.95 | . |
11 | Ni | 4d | 18 | S | 4d | 6.00 | . |
11 | Ni | 4d | 19 | S | 4d | 4.20 | . |
11 | Ni | 4d | 20 | S | 4d | 2.35 | . |
11 | Ni | 4d | 21 | S | 4d | 2.12 | . |
11 | Ni | 4d | 22 | S | 4d | 5.40 | . |
11 | Ni | 4d | 23 | S | 4d | 5.75 | . |
11 | Ni | 4d | 24 | S | 4d | 4.81 | . |
11 | Ni | 4d | 25 | S | 8e | 5.40 | . |
11 | Ni | 4d | 26 | S | 8e | 2.12 | . |
11 | Ni | 4d | 27 | S | 8e | 4.81 | . |
11 | Ni | 4d | 28 | S | 8e | 5.75 | . |
11 | Ni | 4d | 29 | S | 8e | 6.00 | . |
11 | Ni | 4d | 30 | S | 8e | 3.95 | . |
11 | Ni | 4d | 31 | S | 8e | 2.35 | . |
11 | Ni | 4d | 32 | S | 8e | 4.20 | . |
12 | Ni | 4d | 13 | Ni | 4c | 2.77 | . |
12 | Ni | 4d | 14 | Ni | 4c | 5.30 | . |
12 | Ni | 4d | 15 | Ni | 4c | 5.30 | . |
12 | Ni | 4d | 16 | Ni | 4c | 8.05 | . |
12 | Ni | 4d | 17 | S | 4d | 4.98 | . |
12 | Ni | 4d | 18 | S | 4d | 5.01 | . |
12 | Ni | 4d | 19 | S | 4d | 2.22 | . |
12 | Ni | 4d | 20 | S | 4d | 2.22 | . |
12 | Ni | 4d | 21 | S | 4d | 3.14 | . |
12 | Ni | 4d | 22 | S | 4d | 3.16 | . |
12 | Ni | 4d | 23 | S | 4d | 6.13 | . |
12 | Ni | 4d | 24 | S | 4d | 6.13 | . |
12 | Ni | 4d | 25 | S | 8e | 4.04 | . |
12 | Ni | 4d | 26 | S | 8e | 3.99 | . |
12 | Ni | 4d | 27 | S | 8e | 7.03 | . |
12 | Ni | 4d | 28 | S | 8e | 7.03 | . |
12 | Ni | 4d | 29 | S | 8e | 6.06 | . |
12 | Ni | 4d | 30 | S | 8e | 6.08 | . |
12 | Ni | 4d | 31 | S | 8e | 3.34 | . |
12 | Ni | 4d | 32 | S | 8e | 3.34 | . |
13 | Ni | 4c | 14 | Ni | 4c | 5.30 | . |
13 | Ni | 4c | 15 | Ni | 4c | 5.30 | . |
13 | Ni | 4c | 16 | Ni | 4c | 7.09 | . |
13 | Ni | 4c | 17 | S | 4d | 6.08 | . |
13 | Ni | 4c | 18 | S | 4d | 6.06 | . |
13 | Ni | 4c | 19 | S | 4d | 3.34 | . |
13 | Ni | 4c | 20 | S | 4d | 3.34 | . |
13 | Ni | 4c | 21 | S | 4d | 3.99 | . |
13 | Ni | 4c | 22 | S | 4d | 4.04 | . |
13 | Ni | 4c | 23 | S | 4d | 7.03 | . |
13 | Ni | 4c | 24 | S | 4d | 7.03 | . |
13 | Ni | 4c | 25 | S | 8e | 3.16 | . |
13 | Ni | 4c | 26 | S | 8e | 3.14 | . |
13 | Ni | 4c | 27 | S | 8e | 6.13 | . |
13 | Ni | 4c | 28 | S | 8e | 6.13 | . |
13 | Ni | 4c | 29 | S | 8e | 5.01 | . |
13 | Ni | 4c | 30 | S | 8e | 4.98 | . |
13 | Ni | 4c | 31 | S | 8e | 2.22 | . |
13 | Ni | 4c | 32 | S | 8e | 2.22 | . |
14 | Ni | 4c | 15 | Ni | 4c | 2.74 | . |
14 | Ni | 4c | 16 | Ni | 4c | 2.75 | . |
14 | Ni | 4c | 17 | S | 4d | 5.40 | . |
14 | Ni | 4c | 18 | S | 4d | 2.12 | . |
14 | Ni | 4c | 19 | S | 4d | 5.75 | . |
14 | Ni | 4c | 20 | S | 4d | 4.81 | . |
14 | Ni | 4c | 21 | S | 4d | 6.00 | . |
14 | Ni | 4c | 22 | S | 4d | 3.95 | . |
14 | Ni | 4c | 23 | S | 4d | 4.20 | . |
14 | Ni | 4c | 24 | S | 4d | 2.35 | . |
14 | Ni | 4c | 25 | S | 8e | 3.95 | . |
14 | Ni | 4c | 26 | S | 8e | 6.00 | . |
14 | Ni | 4c | 27 | S | 8e | 2.35 | . |
14 | Ni | 4c | 28 | S | 8e | 4.20 | . |
14 | Ni | 4c | 29 | S | 8e | 2.12 | . |
14 | Ni | 4c | 30 | S | 8e | 5.40 | . |
14 | Ni | 4c | 31 | S | 8e | 4.81 | . |
14 | Ni | 4c | 32 | S | 8e | 5.75 | . |
15 | Ni | 4c | 16 | Ni | 4c | 2.75 | . |
15 | Ni | 4c | 17 | S | 4d | 5.40 | . |
15 | Ni | 4c | 18 | S | 4d | 2.12 | . |
15 | Ni | 4c | 19 | S | 4d | 4.81 | . |
15 | Ni | 4c | 20 | S | 4d | 5.75 | . |
15 | Ni | 4c | 21 | S | 4d | 6.00 | . |
15 | Ni | 4c | 22 | S | 4d | 3.95 | . |
15 | Ni | 4c | 23 | S | 4d | 2.35 | . |
15 | Ni | 4c | 24 | S | 4d | 4.20 | . |
15 | Ni | 4c | 25 | S | 8e | 3.95 | . |
15 | Ni | 4c | 26 | S | 8e | 6.00 | . |
15 | Ni | 4c | 27 | S | 8e | 4.20 | . |
15 | Ni | 4c | 28 | S | 8e | 2.35 | . |
15 | Ni | 4c | 29 | S | 8e | 2.12 | . |
15 | Ni | 4c | 30 | S | 8e | 5.40 | . |
15 | Ni | 4c | 31 | S | 8e | 5.75 | . |
15 | Ni | 4c | 32 | S | 8e | 4.81 | . |
16 | Ni | 4c | 17 | S | 4d | 4.04 | . |
16 | Ni | 4c | 18 | S | 4d | 3.99 | . |
16 | Ni | 4c | 19 | S | 4d | 7.03 | . |
16 | Ni | 4c | 20 | S | 4d | 7.03 | . |
16 | Ni | 4c | 21 | S | 4d | 6.06 | . |
16 | Ni | 4c | 22 | S | 4d | 6.08 | . |
16 | Ni | 4c | 23 | S | 4d | 3.34 | . |
16 | Ni | 4c | 24 | S | 4d | 3.34 | . |
16 | Ni | 4c | 25 | S | 8e | 4.98 | . |
16 | Ni | 4c | 26 | S | 8e | 5.01 | . |
16 | Ni | 4c | 27 | S | 8e | 2.22 | . |
16 | Ni | 4c | 28 | S | 8e | 2.22 | . |
16 | Ni | 4c | 29 | S | 8e | 3.14 | . |
16 | Ni | 4c | 30 | S | 8e | 3.16 | . |
16 | Ni | 4c | 31 | S | 8e | 6.13 | . |
16 | Ni | 4c | 32 | S | 8e | 6.13 | . |
17 | S | 4d | 18 | S | 4d | 5.14 | . |
17 | S | 4d | 19 | S | 4d | 3.55 | . |
17 | S | 4d | 20 | S | 4d | 3.55 | . |
17 | S | 4d | 21 | S | 4d | 4.42 | . |
17 | S | 4d | 22 | S | 4d | 7.18 | . |
17 | S | 4d | 23 | S | 4d | 3.89 | . |
17 | S | 4d | 24 | S | 4d | 3.89 | . |
17 | S | 4d | 25 | S | 8e | 8.05 | . |
17 | S | 4d | 26 | S | 8e | 5.67 | . |
17 | S | 4d | 27 | S | 8e | 4.50 | . |
17 | S | 4d | 28 | S | 8e | 4.50 | . |
17 | S | 4d | 29 | S | 8e | 5.60 | . |
17 | S | 4d | 30 | S | 8e | 2.30 | . |
17 | S | 4d | 31 | S | 8e | 5.05 | . |
17 | S | 4d | 32 | S | 8e | 5.05 | . |
18 | S | 4d | 19 | S | 4d | 3.66 | . |
18 | S | 4d | 20 | S | 4d | 3.66 | . |
18 | S | 4d | 21 | S | 4d | 7.21 | . |
18 | S | 4d | 22 | S | 4d | 4.42 | . |
18 | S | 4d | 23 | S | 4d | 3.79 | . |
18 | S | 4d | 24 | S | 4d | 3.79 | . |
18 | S | 4d | 25 | S | 8e | 5.67 | . |
18 | S | 4d | 26 | S | 8e | 8.05 | . |
18 | S | 4d | 27 | S | 8e | 4.39 | . |
18 | S | 4d | 28 | S | 8e | 4.39 | . |
18 | S | 4d | 29 | S | 8e | 2.19 | . |
18 | S | 4d | 30 | S | 8e | 5.60 | . |
18 | S | 4d | 31 | S | 8e | 5.11 | . |
18 | S | 4d | 32 | S | 8e | 5.11 | . |
19 | S | 4d | 20 | S | 4d | 3.61 | . |
19 | S | 4d | 21 | S | 4d | 3.79 | . |
19 | S | 4d | 22 | S | 4d | 3.89 | . |
19 | S | 4d | 23 | S | 4d | 5.99 | . |
19 | S | 4d | 24 | S | 4d | 7.20 | . |
19 | S | 4d | 25 | S | 8e | 4.50 | . |
19 | S | 4d | 26 | S | 8e | 4.39 | . |
19 | S | 4d | 27 | S | 8e | 8.05 | . |
19 | S | 4d | 28 | S | 8e | 6.99 | . |
19 | S | 4d | 29 | S | 8e | 5.11 | . |
19 | S | 4d | 30 | S | 8e | 5.05 | . |
19 | S | 4d | 31 | S | 8e | 4.25 | . |
19 | S | 4d | 32 | S | 8e | 2.24 | . |
20 | S | 4d | 21 | S | 4d | 3.79 | . |
20 | S | 4d | 22 | S | 4d | 3.89 | . |
20 | S | 4d | 23 | S | 4d | 7.20 | . |
20 | S | 4d | 24 | S | 4d | 5.99 | . |
20 | S | 4d | 25 | S | 8e | 4.50 | . |
20 | S | 4d | 26 | S | 8e | 4.39 | . |
20 | S | 4d | 27 | S | 8e | 6.99 | . |
20 | S | 4d | 28 | S | 8e | 8.05 | . |
20 | S | 4d | 29 | S | 8e | 5.11 | . |
20 | S | 4d | 30 | S | 8e | 5.05 | . |
20 | S | 4d | 31 | S | 8e | 2.24 | . |
20 | S | 4d | 32 | S | 8e | 4.25 | . |
21 | S | 4d | 22 | S | 4d | 5.14 | . |
21 | S | 4d | 23 | S | 4d | 3.66 | . |
21 | S | 4d | 24 | S | 4d | 3.66 | . |
21 | S | 4d | 25 | S | 8e | 5.60 | . |
21 | S | 4d | 26 | S | 8e | 2.19 | . |
21 | S | 4d | 27 | S | 8e | 5.11 | . |
21 | S | 4d | 28 | S | 8e | 5.11 | . |
21 | S | 4d | 29 | S | 8e | 8.05 | . |
21 | S | 4d | 30 | S | 8e | 5.67 | . |
21 | S | 4d | 31 | S | 8e | 4.39 | . |
21 | S | 4d | 32 | S | 8e | 4.39 | . |
22 | S | 4d | 23 | S | 4d | 3.55 | . |
22 | S | 4d | 24 | S | 4d | 3.55 | . |
22 | S | 4d | 25 | S | 8e | 2.30 | . |
22 | S | 4d | 26 | S | 8e | 5.60 | . |
22 | S | 4d | 27 | S | 8e | 5.05 | . |
22 | S | 4d | 28 | S | 8e | 5.05 | . |
22 | S | 4d | 29 | S | 8e | 5.67 | . |
22 | S | 4d | 30 | S | 8e | 8.05 | . |
22 | S | 4d | 31 | S | 8e | 4.50 | . |
22 | S | 4d | 32 | S | 8e | 4.50 | . |
23 | S | 4d | 24 | S | 4d | 3.61 | . |
23 | S | 4d | 25 | S | 8e | 5.05 | . |
23 | S | 4d | 26 | S | 8e | 5.11 | . |
23 | S | 4d | 27 | S | 8e | 4.25 | . |
23 | S | 4d | 28 | S | 8e | 2.24 | . |
23 | S | 4d | 29 | S | 8e | 4.39 | . |
23 | S | 4d | 30 | S | 8e | 4.50 | . |
23 | S | 4d | 31 | S | 8e | 8.05 | . |
23 | S | 4d | 32 | S | 8e | 6.99 | . |
24 | S | 4d | 25 | S | 8e | 5.05 | . |
24 | S | 4d | 26 | S | 8e | 5.11 | . |
24 | S | 4d | 27 | S | 8e | 2.24 | . |
24 | S | 4d | 28 | S | 8e | 4.25 | . |
24 | S | 4d | 29 | S | 8e | 4.39 | . |
24 | S | 4d | 30 | S | 8e | 4.50 | . |
24 | S | 4d | 31 | S | 8e | 6.99 | . |
24 | S | 4d | 32 | S | 8e | 8.05 | . |
25 | S | 8e | 26 | S | 8e | 5.14 | . |
25 | S | 8e | 27 | S | 8e | 3.55 | . |
25 | S | 8e | 28 | S | 8e | 3.55 | . |
25 | S | 8e | 29 | S | 8e | 4.42 | . |
25 | S | 8e | 30 | S | 8e | 7.18 | . |
25 | S | 8e | 31 | S | 8e | 3.89 | . |
25 | S | 8e | 32 | S | 8e | 3.89 | . |
26 | S | 8e | 27 | S | 8e | 3.66 | . |
26 | S | 8e | 28 | S | 8e | 3.66 | . |
26 | S | 8e | 29 | S | 8e | 7.21 | . |
26 | S | 8e | 30 | S | 8e | 4.42 | . |
26 | S | 8e | 31 | S | 8e | 3.79 | . |
26 | S | 8e | 32 | S | 8e | 3.79 | . |
27 | S | 8e | 28 | S | 8e | 3.61 | . |
27 | S | 8e | 29 | S | 8e | 3.79 | . |
27 | S | 8e | 30 | S | 8e | 3.89 | . |
27 | S | 8e | 31 | S | 8e | 5.99 | . |
27 | S | 8e | 32 | S | 8e | 7.20 | . |
28 | S | 8e | 29 | S | 8e | 3.79 | . |
28 | S | 8e | 30 | S | 8e | 3.89 | . |
28 | S | 8e | 31 | S | 8e | 7.20 | . |
28 | S | 8e | 32 | S | 8e | 5.99 | . |
29 | S | 8e | 30 | S | 8e | 5.14 | . |
29 | S | 8e | 31 | S | 8e | 3.66 | . |
29 | S | 8e | 32 | S | 8e | 3.66 | . |
30 | S | 8e | 31 | S | 8e | 3.55 | . |
30 | S | 8e | 32 | S | 8e | 3.55 | . |
31 | S | 8e | 32 | S | 8e | 3.61 | . |
DFT calculations |
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LMTO-GF calculations |
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References |
Materials Project: mp-1225090 |