Material:

NiS2

ID:

MMD-1467

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

tetragonal

Space group number

139

Hermann-Mauguin

I4/mmm

Hall

-I 4 2

Point group

4/mmm

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)

3.1357

b (Å)

3.1357

c (Å)

9.3400

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

91.839

Density (g/cm3)

4.442

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

322.5 meV/atom

Formation energy above hull

620.9 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 2b 0.500000 0.500000 0.000000 0.00 . .
2 Ni 2b 0.000000 0.000000 0.500000 0.00 . .
3 S 4e 0.000000 0.000000 0.114010 0.00 . .
4 S 4e 0.500000 0.500000 0.385990 0.00 . .
5 S 4e 0.500000 0.500000 0.614010 0.00 . .
6 S 4e 0.000000 0.000000 0.885990 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 2b 2 Ni 2b 5.17 .
1 Ni 2b 3 S 4e 2.46 .
1 Ni 2b 4 S 4e 3.61 .
1 Ni 2b 5 S 4e 3.61 .
1 Ni 2b 6 S 4e 2.46 .
2 Ni 2b 3 S 4e 3.61 .
2 Ni 2b 4 S 4e 2.46 .
2 Ni 2b 5 S 4e 2.46 .
2 Ni 2b 6 S 4e 3.61 .
3 S 4e 4 S 4e 3.37 .
3 S 4e 5 S 4e 5.17 .
3 S 4e 6 S 4e 2.13 .
4 S 4e 5 S 4e 2.13 .
4 S 4e 6 S 4e 5.17 .
5 S 4e 6 S 4e 3.37 .
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-1094089
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