Material:

NiS2

ID:

MMD-1633

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

cubic

Space group number

225

Hermann-Mauguin

Fm-3m

Hall

-F 4 2 3

Point group

m-3m

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

2

Structure search

MP

Lattice parameters:

a (Å)

5.6935

b (Å)

5.6935

c (Å)

5.6935

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

184.556

Density (g/cm3)

4.420

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

197.1 meV/atom

Formation energy above hull

495.4 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

2.51 μB/cell

Averaged magnetic moment

0.21 μB/atom

Magnetic polarization, Js = μ0Ms

0.16 T (= 127.3 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Kd-a

0.00 MJ/m3 (= 0.01 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.49

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Ni 4a 0.000000 0.000000 0.000000 0.45 . .
2 Ni 4a 0.000000 0.500000 0.500000 0.45 . .
3 Ni 4a 0.500000 0.000000 0.500000 0.45 . .
4 Ni 4a 0.500000 0.500000 0.000000 0.45 . .
5 S 8c 0.250000 0.250000 0.250000 0.07 . .
6 S 8c 0.750000 0.750000 0.750000 0.07 . .
7 S 8c 0.250000 0.750000 0.750000 0.07 . .
8 S 8c 0.750000 0.250000 0.250000 0.07 . .
9 S 8c 0.750000 0.250000 0.750000 0.07 . .
10 S 8c 0.250000 0.750000 0.250000 0.07 . .
11 S 8c 0.750000 0.750000 0.250000 0.07 . .
12 S 8c 0.250000 0.250000 0.750000 0.07 . .
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 4a 2 Ni 4a 4.03 .
1 Ni 4a 3 Ni 4a 4.03 .
1 Ni 4a 4 Ni 4a 4.03 .
1 Ni 4a 5 S 8c 2.47 .
1 Ni 4a 6 S 8c 2.47 .
1 Ni 4a 7 S 8c 2.47 .
1 Ni 4a 8 S 8c 2.47 .
1 Ni 4a 9 S 8c 2.47 .
1 Ni 4a 10 S 8c 2.47 .
1 Ni 4a 11 S 8c 2.47 .
1 Ni 4a 12 S 8c 2.47 .
2 Ni 4a 3 Ni 4a 4.03 .
2 Ni 4a 4 Ni 4a 4.03 .
2 Ni 4a 5 S 8c 2.47 .
2 Ni 4a 6 S 8c 2.47 .
2 Ni 4a 7 S 8c 2.47 .
2 Ni 4a 8 S 8c 2.47 .
2 Ni 4a 9 S 8c 2.47 .
2 Ni 4a 10 S 8c 2.47 .
2 Ni 4a 11 S 8c 2.47 .
2 Ni 4a 12 S 8c 2.47 .
3 Ni 4a 4 Ni 4a 4.03 .
3 Ni 4a 5 S 8c 2.47 .
3 Ni 4a 6 S 8c 2.47 .
3 Ni 4a 7 S 8c 2.47 .
3 Ni 4a 8 S 8c 2.47 .
3 Ni 4a 9 S 8c 2.47 .
3 Ni 4a 10 S 8c 2.47 .
3 Ni 4a 11 S 8c 2.47 .
3 Ni 4a 12 S 8c 2.47 .
4 Ni 4a 5 S 8c 2.47 .
4 Ni 4a 6 S 8c 2.47 .
4 Ni 4a 7 S 8c 2.47 .
4 Ni 4a 8 S 8c 2.47 .
4 Ni 4a 9 S 8c 2.47 .
4 Ni 4a 10 S 8c 2.47 .
4 Ni 4a 11 S 8c 2.47 .
4 Ni 4a 12 S 8c 2.47 .
5 S 8c 6 S 8c 4.93 .
5 S 8c 7 S 8c 4.03 .
5 S 8c 8 S 8c 2.85 .
5 S 8c 9 S 8c 4.03 .
5 S 8c 10 S 8c 2.85 .
5 S 8c 11 S 8c 4.03 .
5 S 8c 12 S 8c 2.85 .
6 S 8c 7 S 8c 2.85 .
6 S 8c 8 S 8c 4.03 .
6 S 8c 9 S 8c 2.85 .
6 S 8c 10 S 8c 4.03 .
6 S 8c 11 S 8c 2.85 .
6 S 8c 12 S 8c 4.03 .
7 S 8c 8 S 8c 4.93 .
7 S 8c 9 S 8c 4.03 .
7 S 8c 10 S 8c 2.85 .
7 S 8c 11 S 8c 4.03 .
7 S 8c 12 S 8c 2.85 .
8 S 8c 9 S 8c 2.85 .
8 S 8c 10 S 8c 4.03 .
8 S 8c 11 S 8c 2.85 .
8 S 8c 12 S 8c 4.03 .
9 S 8c 10 S 8c 4.93 .
9 S 8c 11 S 8c 4.03 .
9 S 8c 12 S 8c 2.85 .
10 S 8c 11 S 8c 2.85 .
10 S 8c 12 S 8c 4.03 .
11 S 8c 12 S 8c 4.93 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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) = (12, 12, 12) 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-849053
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: