Material:

Ni3S2

ID:

MMD-1524

Explore database:

Compounds with the same formula: Ni3S2 (3 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

Ni3S2

The number of formula units per unit cell

3

The total number of atoms per unit cell

15

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

3.3944

b (Å)

3.3944

c (Å)

20.7213

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

206.764

Density (g/cm3)

5.787

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-187.7 meV/atom

Formation energy above hull

174.1 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Ni3S2

3 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 3a 0.000000 0.000000 0.105085 0.00 . .
2 Ni 3a 0.666667 0.333333 0.324102 0.00 . .
3 Ni 3a 0.333333 0.666667 0.176685 0.00 . .
4 Ni 3a 0.666667 0.333333 0.438419 0.00 . .
5 Ni 3a 0.333333 0.666667 0.657436 0.00 . .
6 Ni 3a 0.000000 0.000000 0.510018 0.00 . .
7 Ni 3a 0.333333 0.666667 0.771752 0.00 . .
8 Ni 3a 0.000000 0.000000 0.990769 0.00 . .
9 Ni 3a 0.666667 0.333333 0.843352 0.00 . .
10 S 3a 0.333333 0.666667 0.048626 0.00 . .
11 S 3a 0.666667 0.333333 0.220501 0.00 . .
12 S 3a 0.000000 0.000000 0.381959 0.00 . .
13 S 3a 0.333333 0.666667 0.553835 0.00 . .
14 S 3a 0.666667 0.333333 0.715293 0.00 . .
15 S 3a 0.000000 0.000000 0.887168 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 3a 2 Ni 3a 4.94 .
1 Ni 3a 3 Ni 3a 2.46 .
1 Ni 3a 4 Ni 3a 7.18 .
1 Ni 3a 5 Ni 3a 9.48 .
1 Ni 3a 6 Ni 3a 8.39 .
1 Ni 3a 7 Ni 3a 7.18 .
1 Ni 3a 8 Ni 3a 2.37 .
1 Ni 3a 9 Ni 3a 5.77 .
1 Ni 3a 10 S 3a 2.28 .
1 Ni 3a 11 S 3a 3.09 .
1 Ni 3a 12 S 3a 5.74 .
1 Ni 3a 13 S 3a 9.50 .
1 Ni 3a 14 S 3a 8.31 .
1 Ni 3a 15 S 3a 4.52 .
2 Ni 3a 3 Ni 3a 3.63 .
2 Ni 3a 4 Ni 3a 2.37 .
2 Ni 3a 5 Ni 3a 7.18 .
2 Ni 3a 6 Ni 3a 4.32 .
2 Ni 3a 7 Ni 3a 9.48 .
2 Ni 3a 8 Ni 3a 7.18 .
2 Ni 3a 9 Ni 3a 9.96 .
2 Ni 3a 10 S 3a 6.04 .
2 Ni 3a 11 S 3a 2.15 .
2 Ni 3a 12 S 3a 2.30 .
2 Ni 3a 13 S 3a 5.15 .
2 Ni 3a 14 S 3a 8.11 .
2 Ni 3a 15 S 3a 9.26 .
3 Ni 3a 4 Ni 3a 5.77 .
3 Ni 3a 5 Ni 3a 9.96 .
3 Ni 3a 6 Ni 3a 7.18 .
3 Ni 3a 7 Ni 3a 8.39 .
3 Ni 3a 8 Ni 3a 4.32 .
3 Ni 3a 9 Ni 3a 7.18 .
3 Ni 3a 10 S 3a 2.65 .
3 Ni 3a 11 S 3a 2.16 .
3 Ni 3a 12 S 3a 4.68 .
3 Ni 3a 13 S 3a 7.82 .
3 Ni 3a 14 S 3a 9.76 .
3 Ni 3a 15 S 3a 6.31 .
4 Ni 3a 5 Ni 3a 4.94 .
4 Ni 3a 6 Ni 3a 2.46 .
4 Ni 3a 7 Ni 3a 7.18 .
4 Ni 3a 8 Ni 3a 9.48 .
4 Ni 3a 9 Ni 3a 8.39 .
4 Ni 3a 10 S 3a 8.31 .
4 Ni 3a 11 S 3a 4.52 .
4 Ni 3a 12 S 3a 2.28 .
4 Ni 3a 13 S 3a 3.09 .
4 Ni 3a 14 S 3a 5.74 .
4 Ni 3a 15 S 3a 9.50 .
5 Ni 3a 6 Ni 3a 3.63 .
5 Ni 3a 7 Ni 3a 2.37 .
5 Ni 3a 8 Ni 3a 7.18 .
5 Ni 3a 9 Ni 3a 4.32 .
5 Ni 3a 10 S 3a 8.11 .
5 Ni 3a 11 S 3a 9.26 .
5 Ni 3a 12 S 3a 6.04 .
5 Ni 3a 13 S 3a 2.15 .
5 Ni 3a 14 S 3a 2.30 .
5 Ni 3a 15 S 3a 5.15 .
6 Ni 3a 7 Ni 3a 5.77 .
6 Ni 3a 8 Ni 3a 9.96 .
6 Ni 3a 9 Ni 3a 7.18 .
6 Ni 3a 10 S 3a 9.76 .
6 Ni 3a 11 S 3a 6.31 .
6 Ni 3a 12 S 3a 2.65 .
6 Ni 3a 13 S 3a 2.16 .
6 Ni 3a 14 S 3a 4.68 .
6 Ni 3a 15 S 3a 7.82 .
7 Ni 3a 8 Ni 3a 4.94 .
7 Ni 3a 9 Ni 3a 2.46 .
7 Ni 3a 10 S 3a 5.74 .
7 Ni 3a 11 S 3a 9.50 .
7 Ni 3a 12 S 3a 8.31 .
7 Ni 3a 13 S 3a 4.52 .
7 Ni 3a 14 S 3a 2.28 .
7 Ni 3a 15 S 3a 3.09 .
8 Ni 3a 9 Ni 3a 3.63 .
8 Ni 3a 10 S 3a 2.30 .
8 Ni 3a 11 S 3a 5.15 .
8 Ni 3a 12 S 3a 8.11 .
8 Ni 3a 13 S 3a 9.26 .
8 Ni 3a 14 S 3a 6.04 .
8 Ni 3a 15 S 3a 2.15 .
9 Ni 3a 10 S 3a 4.68 .
9 Ni 3a 11 S 3a 7.82 .
9 Ni 3a 12 S 3a 9.76 .
9 Ni 3a 13 S 3a 6.31 .
9 Ni 3a 14 S 3a 2.65 .
9 Ni 3a 15 S 3a 2.16 .
10 S 3a 11 S 3a 4.07 .
10 S 3a 12 S 3a 7.18 .
10 S 3a 13 S 3a 10.25 .
10 S 3a 14 S 3a 7.18 .
10 S 3a 15 S 3a 3.88 .
11 S 3a 12 S 3a 3.88 .
11 S 3a 13 S 3a 7.18 .
11 S 3a 14 S 3a 10.25 .
11 S 3a 15 S 3a 7.18 .
12 S 3a 13 S 3a 4.07 .
12 S 3a 14 S 3a 7.18 .
12 S 3a 15 S 3a 10.25 .
13 S 3a 14 S 3a 3.88 .
13 S 3a 15 S 3a 7.18 .
14 S 3a 15 S 3a 4.07 .
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-1220109
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