Material:

Ni3S2

ID:

MMD-1594

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

155

Hermann-Mauguin

R32

Hall

R 3 2"

Point group

32

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

2

Structure search

MP

Lattice parameters:

a (Å)

5.6885

b (Å)

5.6885

c (Å)

7.0883

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

198.639

Density (g/cm3)

6.024

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-361.8 meV/atom

Formation energy above hull

0 meV, (stable)

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 9e 0.589512 0.922845 0.166667 0.00 . .
2 Ni 9e 0.333333 0.410488 0.166667 0.00 . .
3 Ni 9e 0.077155 0.666667 0.166667 0.00 . .
4 Ni 9e 0.256178 0.256178 0.500000 0.00 . .
5 Ni 9e 0.000000 0.743822 0.500000 0.00 . .
6 Ni 9e 0.743822 0.000000 0.500000 0.00 . .
7 Ni 9e 0.922845 0.589512 0.833333 0.00 . .
8 Ni 9e 0.666667 0.077155 0.833333 0.00 . .
9 Ni 9e 0.410488 0.333333 0.833333 0.00 . .
10 S 6c 0.333333 0.666667 0.921308 0.00 . .
11 S 6c 0.333333 0.666667 0.412025 0.00 . .
12 S 6c 0.000000 0.000000 0.254641 0.00 . .
13 S 6c 0.000000 0.000000 0.745359 0.00 . .
14 S 6c 0.666667 0.333333 0.587975 0.00 . .
15 S 6c 0.666667 0.333333 0.078692 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 9e 2 Ni 9e 2.52 .
1 Ni 9e 3 Ni 9e 2.52 .
1 Ni 9e 4 Ni 9e 4.05 .
1 Ni 9e 5 Ni 9e 3.80 .
1 Ni 9e 6 Ni 9e 2.48 .
1 Ni 9e 7 Ni 9e 4.05 .
1 Ni 9e 8 Ni 9e 2.48 .
1 Ni 9e 9 Ni 9e 3.80 .
1 Ni 9e 10 S 6c 2.27 .
1 Ni 9e 11 S 6c 2.27 .
1 Ni 9e 12 S 6c 2.24 .
1 Ni 9e 13 S 6c 3.68 .
1 Ni 9e 14 S 6c 3.68 .
1 Ni 9e 15 S 6c 2.24 .
2 Ni 9e 3 Ni 9e 2.52 .
2 Ni 9e 4 Ni 9e 2.48 .
2 Ni 9e 5 Ni 9e 4.05 .
2 Ni 9e 6 Ni 9e 3.80 .
2 Ni 9e 7 Ni 9e 3.80 .
2 Ni 9e 8 Ni 9e 4.05 .
2 Ni 9e 9 Ni 9e 2.48 .
2 Ni 9e 10 S 6c 2.27 .
2 Ni 9e 11 S 6c 2.27 .
2 Ni 9e 12 S 6c 2.24 .
2 Ni 9e 13 S 6c 3.68 .
2 Ni 9e 14 S 6c 3.68 .
2 Ni 9e 15 S 6c 2.24 .
3 Ni 9e 4 Ni 9e 3.80 .
3 Ni 9e 5 Ni 9e 2.48 .
3 Ni 9e 6 Ni 9e 4.05 .
3 Ni 9e 7 Ni 9e 2.48 .
3 Ni 9e 8 Ni 9e 3.80 .
3 Ni 9e 9 Ni 9e 4.05 .
3 Ni 9e 10 S 6c 2.27 .
3 Ni 9e 11 S 6c 2.27 .
3 Ni 9e 12 S 6c 2.24 .
3 Ni 9e 13 S 6c 3.68 .
3 Ni 9e 14 S 6c 3.68 .
3 Ni 9e 15 S 6c 2.24 .
4 Ni 9e 5 Ni 9e 2.52 .
4 Ni 9e 6 Ni 9e 2.52 .
4 Ni 9e 7 Ni 9e 4.05 .
4 Ni 9e 8 Ni 9e 3.80 .
4 Ni 9e 9 Ni 9e 2.48 .
4 Ni 9e 10 S 6c 3.68 .
4 Ni 9e 11 S 6c 2.24 .
4 Ni 9e 12 S 6c 2.27 .
4 Ni 9e 13 S 6c 2.27 .
4 Ni 9e 14 S 6c 2.24 .
4 Ni 9e 15 S 6c 3.68 .
5 Ni 9e 6 Ni 9e 2.52 .
5 Ni 9e 7 Ni 9e 2.48 .
5 Ni 9e 8 Ni 9e 4.05 .
5 Ni 9e 9 Ni 9e 3.80 .
5 Ni 9e 10 S 6c 3.68 .
5 Ni 9e 11 S 6c 2.24 .
5 Ni 9e 12 S 6c 2.27 .
5 Ni 9e 13 S 6c 2.27 .
5 Ni 9e 14 S 6c 2.24 .
5 Ni 9e 15 S 6c 3.68 .
6 Ni 9e 7 Ni 9e 3.80 .
6 Ni 9e 8 Ni 9e 2.48 .
6 Ni 9e 9 Ni 9e 4.05 .
6 Ni 9e 10 S 6c 3.68 .
6 Ni 9e 11 S 6c 2.24 .
6 Ni 9e 12 S 6c 2.27 .
6 Ni 9e 13 S 6c 2.27 .
6 Ni 9e 14 S 6c 2.24 .
6 Ni 9e 15 S 6c 3.68 .
7 Ni 9e 8 Ni 9e 2.52 .
7 Ni 9e 9 Ni 9e 2.52 .
7 Ni 9e 10 S 6c 2.24 .
7 Ni 9e 11 S 6c 3.68 .
7 Ni 9e 12 S 6c 3.68 .
7 Ni 9e 13 S 6c 2.24 .
7 Ni 9e 14 S 6c 2.27 .
7 Ni 9e 15 S 6c 2.27 .
8 Ni 9e 9 Ni 9e 2.52 .
8 Ni 9e 10 S 6c 2.24 .
8 Ni 9e 11 S 6c 3.68 .
8 Ni 9e 12 S 6c 3.68 .
8 Ni 9e 13 S 6c 2.24 .
8 Ni 9e 14 S 6c 2.27 .
8 Ni 9e 15 S 6c 2.27 .
9 Ni 9e 10 S 6c 2.24 .
9 Ni 9e 11 S 6c 3.68 .
9 Ni 9e 12 S 6c 3.68 .
9 Ni 9e 13 S 6c 2.24 .
9 Ni 9e 14 S 6c 2.27 .
9 Ni 9e 15 S 6c 2.27 .
10 S 6c 11 S 6c 3.48 .
10 S 6c 12 S 6c 4.05 .
10 S 6c 13 S 6c 3.51 .
10 S 6c 14 S 6c 4.05 .
10 S 6c 15 S 6c 3.47 .
11 S 6c 12 S 6c 3.47 .
11 S 6c 13 S 6c 4.05 .
11 S 6c 14 S 6c 3.51 .
11 S 6c 15 S 6c 4.05 .
12 S 6c 13 S 6c 3.48 .
12 S 6c 14 S 6c 4.05 .
12 S 6c 15 S 6c 3.51 .
13 S 6c 14 S 6c 3.47 .
13 S 6c 15 S 6c 4.05 .
14 S 6c 15 S 6c 3.48 .
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-362
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