Material:

NiS

ID:

MMD-1546

Explore database:

Compounds with the same formula: NiS (2 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

trigonal

Space group number

160

Hermann-Mauguin

R3m

Hall

R 3 -2"

Point group

3m

Structure data:

Normalized formula

NiS

The number of formula units per unit cell

9

The total number of atoms per unit cell

18

The number of inequivalent sites per unit cell

2

Structure search

MP

Lattice parameters:

a (Å)

9.5454

b (Å)

9.5454

c (Å)

3.1253

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

246.612

Density (g/cm3)

5.500

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-363.0 meV/atom

Formation energy above hull

16.0 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: NiS

2 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 9b 0.245491 0.754509 0.146036 0.00 . .
2 Ni 9b 0.175684 0.087842 0.479369 0.00 . .
3 Ni 9b 0.245491 0.490983 0.146036 0.00 . .
4 Ni 9b 0.912158 0.087842 0.479369 0.00 . .
5 Ni 9b 0.842350 0.421175 0.812702 0.00 . .
6 Ni 9b 0.912158 0.824316 0.479369 0.00 . .
7 Ni 9b 0.578825 0.421175 0.812702 0.00 . .
8 Ni 9b 0.509017 0.754509 0.146036 0.00 . .
9 Ni 9b 0.578825 0.157650 0.812702 0.00 . .
10 S 9b 0.442376 0.221188 0.334150 0.00 . .
11 S 9b 0.445479 0.554521 0.667484 0.00 . .
12 S 9b 0.445479 0.890958 0.667484 0.00 . .
13 S 9b 0.109042 0.554521 0.667484 0.00 . .
14 S 9b 0.112146 0.887854 0.000817 0.00 . .
15 S 9b 0.112146 0.224291 0.000817 0.00 . .
16 S 9b 0.775709 0.887854 0.000817 0.00 . .
17 S 9b 0.778812 0.221188 0.334150 0.00 . .
18 S 9b 0.778812 0.557624 0.334150 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 9b 2 Ni 9b 3.71 .
1 Ni 9b 3 Ni 9b 2.52 .
1 Ni 9b 4 Ni 9b 5.61 .
1 Ni 9b 5 Ni 9b 3.71 .
1 Ni 9b 6 Ni 9b 3.71 .
1 Ni 9b 7 Ni 9b 5.61 .
1 Ni 9b 8 Ni 9b 2.52 .
1 Ni 9b 9 Ni 9b 3.71 .
1 Ni 9b 10 S 9b 3.92 .
1 Ni 9b 11 S 9b 3.63 .
1 Ni 9b 12 S 9b 2.26 .
1 Ni 9b 13 S 9b 2.26 .
1 Ni 9b 14 S 9b 2.25 .
1 Ni 9b 15 S 9b 4.58 .
1 Ni 9b 16 S 9b 4.58 .
1 Ni 9b 17 S 9b 4.84 .
1 Ni 9b 18 S 9b 3.92 .
2 Ni 9b 3 Ni 9b 3.71 .
2 Ni 9b 4 Ni 9b 2.52 .
2 Ni 9b 5 Ni 9b 5.61 .
2 Ni 9b 6 Ni 9b 2.52 .
2 Ni 9b 7 Ni 9b 3.71 .
2 Ni 9b 8 Ni 9b 5.61 .
2 Ni 9b 9 Ni 9b 3.71 .
2 Ni 9b 10 S 9b 2.25 .
2 Ni 9b 11 S 9b 3.92 .
2 Ni 9b 12 S 9b 3.92 .
2 Ni 9b 13 S 9b 4.84 .
2 Ni 9b 14 S 9b 2.26 .
2 Ni 9b 15 S 9b 2.26 .
2 Ni 9b 16 S 9b 3.63 .
2 Ni 9b 17 S 9b 4.58 .
2 Ni 9b 18 S 9b 4.58 .
3 Ni 9b 4 Ni 9b 3.71 .
3 Ni 9b 5 Ni 9b 3.71 .
3 Ni 9b 6 Ni 9b 5.61 .
3 Ni 9b 7 Ni 9b 3.71 .
3 Ni 9b 8 Ni 9b 2.52 .
3 Ni 9b 9 Ni 9b 5.61 .
3 Ni 9b 10 S 9b 3.92 .
3 Ni 9b 11 S 9b 2.26 .
3 Ni 9b 12 S 9b 3.63 .
3 Ni 9b 13 S 9b 2.26 .
3 Ni 9b 14 S 9b 4.58 .
3 Ni 9b 15 S 9b 2.25 .
3 Ni 9b 16 S 9b 4.58 .
3 Ni 9b 17 S 9b 3.92 .
3 Ni 9b 18 S 9b 4.84 .
4 Ni 9b 5 Ni 9b 3.71 .
4 Ni 9b 6 Ni 9b 2.52 .
4 Ni 9b 7 Ni 9b 5.61 .
4 Ni 9b 8 Ni 9b 3.71 .
4 Ni 9b 9 Ni 9b 3.71 .
4 Ni 9b 10 S 9b 4.58 .
4 Ni 9b 11 S 9b 4.84 .
4 Ni 9b 12 S 9b 3.92 .
4 Ni 9b 13 S 9b 3.92 .
4 Ni 9b 14 S 9b 3.63 .
4 Ni 9b 15 S 9b 2.26 .
4 Ni 9b 16 S 9b 2.26 .
4 Ni 9b 17 S 9b 2.25 .
4 Ni 9b 18 S 9b 4.58 .
5 Ni 9b 6 Ni 9b 3.71 .
5 Ni 9b 7 Ni 9b 2.52 .
5 Ni 9b 8 Ni 9b 5.61 .
5 Ni 9b 9 Ni 9b 2.52 .
5 Ni 9b 10 S 9b 3.63 .
5 Ni 9b 11 S 9b 4.58 .
5 Ni 9b 12 S 9b 4.58 .
5 Ni 9b 13 S 9b 2.25 .
5 Ni 9b 14 S 9b 3.92 .
5 Ni 9b 15 S 9b 3.92 .
5 Ni 9b 16 S 9b 4.84 .
5 Ni 9b 17 S 9b 2.26 .
5 Ni 9b 18 S 9b 2.26 .
6 Ni 9b 7 Ni 9b 3.71 .
6 Ni 9b 8 Ni 9b 3.71 .
6 Ni 9b 9 Ni 9b 5.61 .
6 Ni 9b 10 S 9b 4.58 .
6 Ni 9b 11 S 9b 3.92 .
6 Ni 9b 12 S 9b 4.84 .
6 Ni 9b 13 S 9b 3.92 .
6 Ni 9b 14 S 9b 2.26 .
6 Ni 9b 15 S 9b 3.63 .
6 Ni 9b 16 S 9b 2.26 .
6 Ni 9b 17 S 9b 4.58 .
6 Ni 9b 18 S 9b 2.25 .
7 Ni 9b 8 Ni 9b 3.71 .
7 Ni 9b 9 Ni 9b 2.52 .
7 Ni 9b 10 S 9b 2.26 .
7 Ni 9b 11 S 9b 2.25 .
7 Ni 9b 12 S 9b 4.58 .
7 Ni 9b 13 S 9b 4.58 .
7 Ni 9b 14 S 9b 4.84 .
7 Ni 9b 15 S 9b 3.92 .
7 Ni 9b 16 S 9b 3.92 .
7 Ni 9b 17 S 9b 3.63 .
7 Ni 9b 18 S 9b 2.26 .
8 Ni 9b 9 Ni 9b 3.71 .
8 Ni 9b 10 S 9b 4.84 .
8 Ni 9b 11 S 9b 2.26 .
8 Ni 9b 12 S 9b 2.26 .
8 Ni 9b 13 S 9b 3.63 .
8 Ni 9b 14 S 9b 4.58 .
8 Ni 9b 15 S 9b 4.58 .
8 Ni 9b 16 S 9b 2.25 .
8 Ni 9b 17 S 9b 3.92 .
8 Ni 9b 18 S 9b 3.92 .
9 Ni 9b 10 S 9b 2.26 .
9 Ni 9b 11 S 9b 4.58 .
9 Ni 9b 12 S 9b 2.25 .
9 Ni 9b 13 S 9b 4.58 .
9 Ni 9b 14 S 9b 3.92 .
9 Ni 9b 15 S 9b 4.84 .
9 Ni 9b 16 S 9b 3.92 .
9 Ni 9b 17 S 9b 2.26 .
9 Ni 9b 18 S 9b 3.63 .
10 S 9b 11 S 9b 3.33 .
10 S 9b 12 S 9b 3.33 .
10 S 9b 13 S 9b 5.61 .
10 S 9b 14 S 9b 3.33 .
10 S 9b 15 S 9b 3.33 .
10 S 9b 16 S 9b 5.61 .
10 S 9b 17 S 9b 3.21 .
10 S 9b 18 S 9b 3.21 .
11 S 9b 12 S 9b 3.21 .
11 S 9b 13 S 9b 3.21 .
11 S 9b 14 S 9b 5.61 .
11 S 9b 15 S 9b 3.33 .
11 S 9b 16 S 9b 3.33 .
11 S 9b 17 S 9b 5.61 .
11 S 9b 18 S 9b 3.33 .
12 S 9b 13 S 9b 3.21 .
12 S 9b 14 S 9b 3.33 .
12 S 9b 15 S 9b 5.61 .
12 S 9b 16 S 9b 3.33 .
12 S 9b 17 S 9b 3.33 .
12 S 9b 18 S 9b 5.61 .
13 S 9b 14 S 9b 3.33 .
13 S 9b 15 S 9b 3.33 .
13 S 9b 16 S 9b 5.61 .
13 S 9b 17 S 9b 3.33 .
13 S 9b 18 S 9b 3.33 .
14 S 9b 15 S 9b 3.21 .
14 S 9b 16 S 9b 3.21 .
14 S 9b 17 S 9b 5.61 .
14 S 9b 18 S 9b 3.33 .
15 S 9b 16 S 9b 3.21 .
15 S 9b 17 S 9b 3.33 .
15 S 9b 18 S 9b 5.61 .
16 S 9b 17 S 9b 3.33 .
16 S 9b 18 S 9b 3.33 .
17 S 9b 18 S 9b 3.21 .
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-1547
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