Material:

Ni3S2

ID:

MMD-1641

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

orthorhombic

Space group number

63

Hermann-Mauguin

Cmcm

Hall

-C 2c 2

Point group

mmm

Structure data:

Normalized formula

Ni3S2

The number of formula units per unit cell

4

The total number of atoms per unit cell

20

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

3.2140

b (Å)

11.0942

c (Å)

6.8484

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

244.192

Density (g/cm3)

6.534

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-229.5 meV/atom

Formation energy above hull

132.4 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 4c 0.000000 0.537948 0.250000 0.00 . .
2 Ni 4c 0.500000 0.962052 0.750000 0.00 . .
3 Ni 4c 0.500000 0.834658 0.433974 -0.00 . .
4 Ni 4c 0.000000 0.665342 0.566026 -0.00 . .
5 Ni 8f 0.500000 0.834658 0.066026 -0.00 . .
6 Ni 8f 0.000000 0.665342 0.933974 -0.00 . .
7 Ni 8f 0.500000 0.037948 0.250000 0.00 . .
8 Ni 8f 0.000000 0.462052 0.750000 0.00 . .
9 Ni 8f 0.000000 0.334658 0.433974 -0.00 . .
10 Ni 8f 0.500000 0.165342 0.566026 -0.00 . .
11 Ni 8f 0.000000 0.334658 0.066026 -0.00 . .
12 Ni 8f 0.500000 0.165342 0.933974 -0.00 . .
13 S 4a 0.500000 0.500000 0.000000 0.00 . .
14 S 4a 0.000000 0.739773 0.250000 -0.00 . .
15 S 4a 0.500000 0.760227 0.750000 -0.00 . .
16 S 4a 0.500000 0.500000 0.500000 0.00 . .
17 S 4c 0.000000 0.000000 0.000000 0.00 . .
18 S 4c 0.500000 0.239773 0.250000 -0.00 . .
19 S 4c 0.000000 0.260227 0.750000 -0.00 . .
20 S 4c 0.000000 0.000000 0.500000 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 4c 2 Ni 4c 6.04 .
1 Ni 4c 3 Ni 4c 3.87 .
1 Ni 4c 4 Ni 4c 2.58 .
1 Ni 4c 5 Ni 8f 3.87 .
1 Ni 4c 6 Ni 8f 2.58 .
1 Ni 4c 7 Ni 8f 5.78 .
1 Ni 4c 8 Ni 8f 3.53 .
1 Ni 4c 9 Ni 8f 2.58 .
1 Ni 4c 10 Ni 8f 4.94 .
1 Ni 4c 11 Ni 8f 2.58 .
1 Ni 4c 12 Ni 8f 4.94 .
1 Ni 4c 13 S 4a 2.39 .
1 Ni 4c 14 S 4a 2.24 .
1 Ni 4c 15 S 4a 4.52 .
1 Ni 4c 16 S 4a 2.39 .
1 Ni 4c 17 S 4c 5.40 .
1 Ni 4c 18 S 4c 3.68 .
1 Ni 4c 19 S 4c 4.61 .
1 Ni 4c 20 S 4c 5.40 .
2 Ni 4c 3 Ni 4c 2.58 .
2 Ni 4c 4 Ni 4c 3.87 .
2 Ni 4c 5 Ni 8f 2.58 .
2 Ni 4c 6 Ni 8f 3.87 .
2 Ni 4c 7 Ni 8f 3.53 .
2 Ni 4c 8 Ni 8f 5.78 .
2 Ni 4c 9 Ni 8f 4.94 .
2 Ni 4c 10 Ni 8f 2.58 .
2 Ni 4c 11 Ni 8f 4.94 .
2 Ni 4c 12 Ni 8f 2.58 .
2 Ni 4c 13 S 4a 5.40 .
2 Ni 4c 14 S 4a 4.52 .
2 Ni 4c 15 S 4a 2.24 .
2 Ni 4c 16 S 4a 5.40 .
2 Ni 4c 17 S 4c 2.39 .
2 Ni 4c 18 S 4c 4.61 .
2 Ni 4c 19 S 4c 3.68 .
2 Ni 4c 20 S 4c 2.39 .
3 Ni 4c 4 Ni 4c 2.63 .
3 Ni 4c 5 Ni 8f 2.52 .
3 Ni 4c 6 Ni 8f 4.22 .
3 Ni 4c 7 Ni 8f 2.58 .
3 Ni 4c 8 Ni 8f 4.94 .
3 Ni 4c 9 Ni 8f 5.78 .
3 Ni 4c 10 Ni 8f 3.78 .
3 Ni 4c 11 Ni 8f 6.30 .
3 Ni 4c 12 Ni 8f 5.02 .
3 Ni 4c 13 S 4a 4.76 .
3 Ni 4c 14 S 4a 2.30 .
3 Ni 4c 15 S 4a 2.32 .
3 Ni 4c 16 S 4a 3.74 .
3 Ni 4c 17 S 4c 3.84 .
3 Ni 4c 18 S 4c 4.67 .
3 Ni 4c 19 S 4c 5.44 .
3 Ni 4c 20 S 4c 2.48 .
4 Ni 4c 5 Ni 8f 4.22 .
4 Ni 4c 6 Ni 8f 2.52 .
4 Ni 4c 7 Ni 8f 4.94 .
4 Ni 4c 8 Ni 8f 2.58 .
4 Ni 4c 9 Ni 8f 3.78 .
4 Ni 4c 10 Ni 8f 5.78 .
4 Ni 4c 11 Ni 8f 5.02 .
4 Ni 4c 12 Ni 8f 6.30 .
4 Ni 4c 13 S 4a 3.84 .
4 Ni 4c 14 S 4a 2.32 .
4 Ni 4c 15 S 4a 2.30 .
4 Ni 4c 16 S 4a 2.48 .
4 Ni 4c 17 S 4c 4.76 .
4 Ni 4c 18 S 4c 5.44 .
4 Ni 4c 19 S 4c 4.67 .
4 Ni 4c 20 S 4c 3.74 .
5 Ni 8f 6 Ni 8f 2.63 .
5 Ni 8f 7 Ni 8f 2.58 .
5 Ni 8f 8 Ni 8f 4.94 .
5 Ni 8f 9 Ni 8f 6.30 .
5 Ni 8f 10 Ni 8f 5.02 .
5 Ni 8f 11 Ni 8f 5.78 .
5 Ni 8f 12 Ni 8f 3.78 .
5 Ni 8f 13 S 4a 3.74 .
5 Ni 8f 14 S 4a 2.30 .
5 Ni 8f 15 S 4a 2.32 .
5 Ni 8f 16 S 4a 4.76 .
5 Ni 8f 17 S 4c 2.48 .
5 Ni 8f 18 S 4c 4.67 .
5 Ni 8f 19 S 4c 5.44 .
5 Ni 8f 20 S 4c 3.84 .
6 Ni 8f 7 Ni 8f 4.94 .
6 Ni 8f 8 Ni 8f 2.58 .
6 Ni 8f 9 Ni 8f 5.02 .
6 Ni 8f 10 Ni 8f 6.30 .
6 Ni 8f 11 Ni 8f 3.78 .
6 Ni 8f 12 Ni 8f 5.78 .
6 Ni 8f 13 S 4a 2.48 .
6 Ni 8f 14 S 4a 2.32 .
6 Ni 8f 15 S 4a 2.30 .
6 Ni 8f 16 S 4a 3.84 .
6 Ni 8f 17 S 4c 3.74 .
6 Ni 8f 18 S 4c 5.44 .
6 Ni 8f 19 S 4c 4.67 .
6 Ni 8f 20 S 4c 4.76 .
7 Ni 8f 8 Ni 8f 6.04 .
7 Ni 8f 9 Ni 8f 3.87 .
7 Ni 8f 10 Ni 8f 2.58 .
7 Ni 8f 11 Ni 8f 3.87 .
7 Ni 8f 12 Ni 8f 2.58 .
7 Ni 8f 13 S 4a 5.40 .
7 Ni 8f 14 S 4a 3.68 .
7 Ni 8f 15 S 4a 4.61 .
7 Ni 8f 16 S 4a 5.40 .
7 Ni 8f 17 S 4c 2.39 .
7 Ni 8f 18 S 4c 2.24 .
7 Ni 8f 19 S 4c 4.52 .
7 Ni 8f 20 S 4c 2.39 .
8 Ni 8f 9 Ni 8f 2.58 .
8 Ni 8f 10 Ni 8f 3.87 .
8 Ni 8f 11 Ni 8f 2.58 .
8 Ni 8f 12 Ni 8f 3.87 .
8 Ni 8f 13 S 4a 2.39 .
8 Ni 8f 14 S 4a 4.61 .
8 Ni 8f 15 S 4a 3.68 .
8 Ni 8f 16 S 4a 2.39 .
8 Ni 8f 17 S 4c 5.40 .
8 Ni 8f 18 S 4c 4.52 .
8 Ni 8f 19 S 4c 2.24 .
8 Ni 8f 20 S 4c 5.40 .
9 Ni 8f 10 Ni 8f 2.63 .
9 Ni 8f 11 Ni 8f 2.52 .
9 Ni 8f 12 Ni 8f 4.22 .
9 Ni 8f 13 S 4a 3.84 .
9 Ni 8f 14 S 4a 4.67 .
9 Ni 8f 15 S 4a 5.44 .
9 Ni 8f 16 S 4a 2.48 .
9 Ni 8f 17 S 4c 4.76 .
9 Ni 8f 18 S 4c 2.30 .
9 Ni 8f 19 S 4c 2.32 .
9 Ni 8f 20 S 4c 3.74 .
10 Ni 8f 11 Ni 8f 4.22 .
10 Ni 8f 12 Ni 8f 2.52 .
10 Ni 8f 13 S 4a 4.76 .
10 Ni 8f 14 S 4a 5.44 .
10 Ni 8f 15 S 4a 4.67 .
10 Ni 8f 16 S 4a 3.74 .
10 Ni 8f 17 S 4c 3.84 .
10 Ni 8f 18 S 4c 2.32 .
10 Ni 8f 19 S 4c 2.30 .
10 Ni 8f 20 S 4c 2.48 .
11 Ni 8f 12 Ni 8f 2.63 .
11 Ni 8f 13 S 4a 2.48 .
11 Ni 8f 14 S 4a 4.67 .
11 Ni 8f 15 S 4a 5.44 .
11 Ni 8f 16 S 4a 3.84 .
11 Ni 8f 17 S 4c 3.74 .
11 Ni 8f 18 S 4c 2.30 .
11 Ni 8f 19 S 4c 2.32 .
11 Ni 8f 20 S 4c 4.76 .
12 Ni 8f 13 S 4a 3.74 .
12 Ni 8f 14 S 4a 5.44 .
12 Ni 8f 15 S 4a 4.67 .
12 Ni 8f 16 S 4a 4.76 .
12 Ni 8f 17 S 4c 2.48 .
12 Ni 8f 18 S 4c 2.32 .
12 Ni 8f 19 S 4c 2.30 .
12 Ni 8f 20 S 4c 3.84 .
13 S 4a 14 S 4a 3.55 .
13 S 4a 15 S 4a 3.36 .
13 S 4a 16 S 4a 3.42 .
13 S 4a 17 S 4c 5.78 .
13 S 4a 18 S 4c 3.36 .
13 S 4a 19 S 4c 3.55 .
13 S 4a 20 S 4c 6.71 .
14 S 4a 15 S 4a 3.79 .
14 S 4a 16 S 4a 3.55 .
14 S 4a 17 S 4c 3.36 .
14 S 4a 18 S 4c 5.78 .
14 S 4a 19 S 4c 6.33 .
14 S 4a 20 S 4c 3.36 .
15 S 4a 16 S 4a 3.36 .
15 S 4a 17 S 4c 3.55 .
15 S 4a 18 S 4c 6.33 .
15 S 4a 19 S 4c 5.78 .
15 S 4a 20 S 4c 3.55 .
16 S 4a 17 S 4c 6.71 .
16 S 4a 18 S 4c 3.36 .
16 S 4a 19 S 4c 3.55 .
16 S 4a 20 S 4c 5.78 .
17 S 4c 18 S 4c 3.55 .
17 S 4c 19 S 4c 3.36 .
17 S 4c 20 S 4c 3.42 .
18 S 4c 19 S 4c 3.79 .
18 S 4c 20 S 4c 3.55 .
19 S 4c 20 S 4c 3.36 .
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-850086
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