Crystal system |
monoclinic |
Space group number |
14 |
Hermann-Mauguin |
P2_1/c |
Hall |
-P 2ybc |
Point group |
2/m |
Normalized formula |
NiS2 |
The number of formula units per unit cell |
2 |
The total number of atoms per unit cell |
6 |
The number of inequivalent sites per unit cell |
2 |
Structure search |
MP |
a (Å) |
4.1906 |
b (Å) |
5.2501 |
c (Å) |
5.3430 |
α (deg.) |
90.000 |
β (deg.) |
114.649 |
γ (deg.) |
90.000 |
Volume (Å3) |
106.841 |
Density (g/cm3) |
3.818 |
DFT calculations (details) | |
---|---|
Formation energy (vs. elemental phases) |
-257.0 meV/atom |
Formation energy above hull |
41.3 meV/atom |
Compounds with the same formula: NiS2 |
13 entries found |
Compounds with the same elements: Ni-S |
25 entries found |
DFT calculations (details) | |
---|---|
Magnetic ordering |
non-magnetic |
Total magnetic moment |
0.00 μB/cell |
Averaged magnetic moment |
0.00 μB/atom |
Magnetic polarization, Js = μ0Ms |
0.00 T (= 0.0 emu/cm3) |
index | species | w | x | y | z | m (μB) | Esoc100 (meV) | Esoc001 (meV) |
---|---|---|---|---|---|---|---|---|
1 | Ni | 2d | 0.500000 | 0.000000 | 0.500000 | 0.00 | . | . |
2 | Ni | 2d | 0.500000 | 0.500000 | -0.000000 | 0.00 | . | . |
3 | S | 4e | 0.649771 | 0.116718 | 0.172322 | -0.00 | . | . |
4 | S | 4e | 0.649771 | 0.383282 | 0.672322 | -0.00 | . | . |
5 | S | 4e | 0.350229 | 0.883282 | 0.827678 | -0.00 | . | . |
6 | S | 4e | 0.350229 | 0.616718 | 0.327678 | -0.00 | . | . |
site i | site j | distance (Å) | Jij (meV) | ||||
---|---|---|---|---|---|---|---|
1 | Ni | 2d | 2 | Ni | 2d | 3.75 | . |
1 | Ni | 2d | 3 | S | 4e | 2.18 | . |
1 | Ni | 2d | 4 | S | 4e | 2.19 | . |
1 | Ni | 2d | 5 | S | 4e | 2.18 | . |
1 | Ni | 2d | 6 | S | 4e | 2.19 | . |
2 | Ni | 2d | 3 | S | 4e | 2.19 | . |
2 | Ni | 2d | 4 | S | 4e | 2.18 | . |
2 | Ni | 2d | 5 | S | 4e | 2.19 | . |
2 | Ni | 2d | 6 | S | 4e | 2.18 | . |
3 | S | 4e | 4 | S | 4e | 3.02 | . |
3 | S | 4e | 5 | S | 4e | 2.13 | . |
3 | S | 4e | 6 | S | 4e | 3.17 | . |
4 | S | 4e | 5 | S | 4e | 3.17 | . |
4 | S | 4e | 6 | S | 4e | 2.13 | . |
5 | S | 4e | 6 | S | 4e | 3.02 | . |
DFT calculations |
|
LMTO-GF calculations |
|
References |
Materials Project: mp-1180046 |