Material:

NiS2

ID:

MMD-1642

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

monoclinic

Space group number

14

Hermann-Mauguin

P2_1/c

Hall

-P 2ybc

Point group

2/m

Structure data:

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

Lattice parameters:

a (Å)

3.7609

b (Å)

5.3507

c (Å)

5.4460

α (deg.)

90.000

β (deg.)

120.580

γ (deg.)

90.000

Volume (Å3)

94.351

Density (g/cm3)

4.323

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-239.1 meV/atom

Formation energy above hull

59.3 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

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)
Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

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

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 0.668439 0.113913 0.179492 -0.00 . .
4 S 4e 0.668439 0.386087 0.679492 -0.00 . .
5 S 4e 0.331561 0.886087 0.820508 -0.00 . .
6 S 4e 0.331561 0.613913 0.320508 -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 2d 2 Ni 2d 3.82 .
1 Ni 2d 3 S 4e 2.22 .
1 Ni 2d 4 S 4e 2.23 .
1 Ni 2d 5 S 4e 2.22 .
1 Ni 2d 6 S 4e 2.23 .
2 Ni 2d 3 S 4e 2.23 .
2 Ni 2d 4 S 4e 2.22 .
2 Ni 2d 5 S 4e 2.23 .
2 Ni 2d 6 S 4e 2.22 .
3 S 4e 4 S 4e 3.09 .
3 S 4e 5 S 4e 2.10 .
3 S 4e 6 S 4e 3.22 .
4 S 4e 5 S 4e 3.22 .
4 S 4e 6 S 4e 2.10 .
5 S 4e 6 S 4e 3.09 .
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-850131
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