Material:

NiS2

ID:

MMD-1475

Explore database:

Compounds with the same formula: NiS2 (13 entries found)
Compounds with the same elements: Ni-S (25 entries found)
Navigation:
Space group | Lattice parameters | Thermodynamic properties | Phase diagram | Magnetic properties | Atomic positions and site-specific magnetic data | Pair-wise magnetic data | Methods | References

Space group:

Crystal system

orthorhombic

Space group number

62

Hermann-Mauguin

Pnma

Hall

-P 2ac 2n

Point group

mmm

Structure data:

Normalized formula

NiS2

The number of formula units per unit cell

4

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

9.1062

b (Å)

3.5686

c (Å)

5.7665

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

187.390

Density (g/cm3)

4.354

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-204.7 meV/atom

Formation energy above hull

93.6 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: NiS2

13 entries found

Compounds with the same elements: Ni-S

25 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.01 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic easy axis

Magnetic hardness parameter, κ

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Ni 4c 0.250000 0.332637 0.866282 -0.00 . .
2 Ni 4c 0.250000 0.167363 0.366282 -0.00 . .
3 Ni 4c 0.750000 0.667363 0.133718 -0.00 . .
4 Ni 4c 0.750000 0.832637 0.633718 -0.00 . .
5 S 4c 0.250000 0.940258 0.789656 -0.00 . .
6 S 4c 0.250000 0.559742 0.289656 -0.00 . .
7 S 4c 0.750000 0.059742 0.210344 -0.00 . .
8 S 4c 0.750000 0.440258 0.710344 -0.00 . .
9 S 4c 0.750000 0.207730 0.533424 -0.00 . .
10 S 4c 0.750000 0.292270 0.033424 -0.00 . .
11 S 4c 0.250000 0.792270 0.466576 -0.00 . .
12 S 4c 0.250000 0.707730 0.966576 -0.00 . .
w: site multiplicity (the number of equivalent positions) and Wyckoff letter (a label for site symmetry)
m: local magnetic moment
Esoc100 (001): Spin-orbit coupling energy for the magnetization oriented along the crystallographic a (c) axis
(Individual Esoc values are temporarily not available while we perform maintenance.)
Terms and conditions

Site-resolved magnetic moments:

Local magnetic moments

Pair-wise magnetic data:

site i site j distance (Å) Jij (meV)
1 Ni 4c 2 Ni 4c 2.94 .
1 Ni 4c 3 Ni 4c 4.95 .
1 Ni 4c 4 Ni 4c 5.07 .
1 Ni 4c 5 S 4c 1.47 .
1 Ni 4c 6 S 4c 2.57 .
1 Ni 4c 7 S 4c 5.06 .
1 Ni 4c 8 S 4c 4.66 .
1 Ni 4c 9 S 4c 4.96 .
1 Ni 4c 10 S 4c 4.66 .
1 Ni 4c 11 S 4c 2.83 .
1 Ni 4c 12 S 4c 1.46 .
2 Ni 4c 3 Ni 4c 5.07 .
2 Ni 4c 4 Ni 4c 4.95 .
2 Ni 4c 5 S 4c 2.57 .
2 Ni 4c 6 S 4c 1.47 .
2 Ni 4c 7 S 4c 4.66 .
2 Ni 4c 8 S 4c 5.06 .
2 Ni 4c 9 S 4c 4.66 .
2 Ni 4c 10 S 4c 4.96 .
2 Ni 4c 11 S 4c 1.46 .
2 Ni 4c 12 S 4c 2.83 .
3 Ni 4c 4 Ni 4c 2.94 .
3 Ni 4c 5 S 4c 5.06 .
3 Ni 4c 6 S 4c 4.66 .
3 Ni 4c 7 S 4c 1.47 .
3 Ni 4c 8 S 4c 2.57 .
3 Ni 4c 9 S 4c 2.83 .
3 Ni 4c 10 S 4c 1.46 .
3 Ni 4c 11 S 4c 4.96 .
3 Ni 4c 12 S 4c 4.66 .
4 Ni 4c 5 S 4c 4.66 .
4 Ni 4c 6 S 4c 5.06 .
4 Ni 4c 7 S 4c 2.57 .
4 Ni 4c 8 S 4c 1.47 .
4 Ni 4c 9 S 4c 1.46 .
4 Ni 4c 10 S 4c 2.83 .
4 Ni 4c 11 S 4c 4.66 .
4 Ni 4c 12 S 4c 4.96 .
5 S 4c 6 S 4c 3.19 .
5 S 4c 7 S 4c 5.18 .
5 S 4c 8 S 4c 4.91 .
5 S 4c 9 S 4c 4.88 .
5 S 4c 10 S 4c 4.93 .
5 S 4c 11 S 4c 1.94 .
5 S 4c 12 S 4c 1.32 .
6 S 4c 7 S 4c 4.91 .
6 S 4c 8 S 4c 5.18 .
6 S 4c 9 S 4c 4.93 .
6 S 4c 10 S 4c 4.88 .
6 S 4c 11 S 4c 1.32 .
6 S 4c 12 S 4c 1.94 .
7 S 4c 8 S 4c 3.19 .
7 S 4c 9 S 4c 1.94 .
7 S 4c 10 S 4c 1.32 .
7 S 4c 11 S 4c 4.88 .
7 S 4c 12 S 4c 4.93 .
8 S 4c 9 S 4c 1.32 .
8 S 4c 10 S 4c 1.94 .
8 S 4c 11 S 4c 4.93 .
8 S 4c 12 S 4c 4.88 .
9 S 4c 10 S 4c 2.90 .
9 S 4c 11 S 4c 4.80 .
9 S 4c 12 S 4c 5.49 .
10 S 4c 11 S 4c 5.49 .
10 S 4c 12 S 4c 4.80 .
11 S 4c 12 S 4c 2.90 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
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Terms and conditions

Pair-resolved magnetic exchange parameters:


Diagram is not available for this entry.

Individual exchange parameters:


Diagram is not available for this entry.

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (None, None, None) for magnetic anisotropy calculations
  • package: QE (v6.3)

LMTO-GF calculations

  • k-point grid: (kx, ky, kz) =
  • energy mesh: 41 points on an elliptical contour
  • package: Questaal (v7)

References:

References

Materials Project: mp-1103643
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