Material:

V2NiS4

ID:

MMD-3422

Explore database:

Compounds with the same formula: V2NiS4 (1 entry found)
Compounds with the same elements: V-Ni-S (3 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

monoclinic

Space group number

12

Hermann-Mauguin

C2/m

Hall

-C 2y

Point group

2/m

Structure data:

Normalized formula

V2NiS4

The number of formula units per unit cell

2

The total number of atoms per unit cell

14

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

12.1638

b (Å)

3.2242

c (Å)

5.8547

α (deg.)

90.000

β (deg.)

115.770

γ (deg.)

90.000

Volume (Å3)

206.781

Density (g/cm3)

4.639

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-811.1 meV/atom

Formation energy above hull

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: V2NiS4

1 entry found

Compounds with the same elements: V-Ni-S

3 entries found

Binary compounds in V-Ni system

7 entries found

Binary compounds in V-S system

No entries found

Binary compounds in Ni-S system

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 V 4i 0.241791 0.500000 0.690905 0.00 . .
2 V 4i 0.258209 0.000000 0.309095 0.00 . .
3 V 4i 0.741791 0.000000 0.690905 0.00 . .
4 V 4i 0.758209 0.500000 0.309095 0.00 . .
5 Ni 2a 0.000000 0.000000 0.000000 -0.00 . .
6 Ni 2a 0.500000 0.500000 -0.000000 -0.00 . .
7 S 4i 0.107292 0.000000 0.446586 -0.00 . .
8 S 4i 0.361421 0.000000 0.019911 -0.00 . .
9 S 4i 0.392708 0.500000 0.553414 -0.00 . .
10 S 4i 0.138579 0.500000 0.980089 -0.00 . .
11 S 4i 0.607292 0.500000 0.446586 -0.00 . .
12 S 4i 0.861421 0.500000 0.019911 -0.00 . .
13 S 4i 0.892708 0.000000 0.553414 -0.00 . .
14 S 4i 0.638579 0.000000 0.980089 -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 V 4i 2 V 4i 2.83 .
1 V 4i 3 V 4i 6.29 .
1 V 4i 4 V 4i 5.31 .
1 V 4i 5 Ni 2a 4.16 .
1 V 4i 6 Ni 2a 2.86 .
1 V 4i 7 S 4i 2.30 .
1 V 4i 8 S 4i 2.45 .
1 V 4i 9 S 4i 2.30 .
1 V 4i 10 S 4i 2.51 .
1 V 4i 11 S 4i 4.72 .
1 V 4i 12 S 4i 4.59 .
1 V 4i 13 S 4i 4.28 .
1 V 4i 14 S 4i 4.65 .
2 V 4i 3 V 4i 5.31 .
2 V 4i 4 V 4i 6.29 .
2 V 4i 5 Ni 2a 2.86 .
2 V 4i 6 Ni 2a 4.16 .
2 V 4i 7 S 4i 2.30 .
2 V 4i 8 S 4i 2.51 .
2 V 4i 9 S 4i 2.30 .
2 V 4i 10 S 4i 2.45 .
2 V 4i 11 S 4i 4.28 .
2 V 4i 12 S 4i 4.65 .
2 V 4i 13 S 4i 4.72 .
2 V 4i 14 S 4i 4.59 .
3 V 4i 4 V 4i 2.83 .
3 V 4i 5 Ni 2a 2.86 .
3 V 4i 6 Ni 2a 4.16 .
3 V 4i 7 S 4i 4.72 .
3 V 4i 8 S 4i 4.59 .
3 V 4i 9 S 4i 4.28 .
3 V 4i 10 S 4i 4.65 .
3 V 4i 11 S 4i 2.30 .
3 V 4i 12 S 4i 2.45 .
3 V 4i 13 S 4i 2.30 .
3 V 4i 14 S 4i 2.51 .
4 V 4i 5 Ni 2a 4.16 .
4 V 4i 6 Ni 2a 2.86 .
4 V 4i 7 S 4i 4.28 .
4 V 4i 8 S 4i 4.65 .
4 V 4i 9 S 4i 4.72 .
4 V 4i 10 S 4i 4.59 .
4 V 4i 11 S 4i 2.30 .
4 V 4i 12 S 4i 2.51 .
4 V 4i 13 S 4i 2.30 .
4 V 4i 14 S 4i 2.45 .
5 Ni 2a 6 Ni 2a 6.29 .
5 Ni 2a 7 S 4i 2.36 .
5 Ni 2a 8 S 4i 4.35 .
5 Ni 2a 9 S 4i 4.74 .
5 Ni 2a 10 S 4i 2.37 .
5 Ni 2a 11 S 4i 4.74 .
5 Ni 2a 12 S 4i 2.37 .
5 Ni 2a 13 S 4i 2.36 .
5 Ni 2a 14 S 4i 4.35 .
6 Ni 2a 7 S 4i 4.74 .
6 Ni 2a 8 S 4i 2.37 .
6 Ni 2a 9 S 4i 2.36 .
6 Ni 2a 10 S 4i 4.35 .
6 Ni 2a 11 S 4i 2.36 .
6 Ni 2a 12 S 4i 4.35 .
6 Ni 2a 13 S 4i 4.74 .
6 Ni 2a 14 S 4i 2.37 .
7 S 4i 8 S 4i 3.44 .
7 S 4i 9 S 4i 3.63 .
7 S 4i 10 S 4i 3.33 .
7 S 4i 11 S 4i 6.29 .
7 S 4i 12 S 4i 3.36 .
7 S 4i 13 S 4i 2.94 .
7 S 4i 14 S 4i 5.14 .
8 S 4i 9 S 4i 3.33 .
8 S 4i 10 S 4i 3.07 .
8 S 4i 11 S 4i 3.36 .
8 S 4i 12 S 4i 6.29 .
8 S 4i 13 S 4i 5.14 .
8 S 4i 14 S 4i 3.48 .
9 S 4i 10 S 4i 3.44 .
9 S 4i 11 S 4i 2.94 .
9 S 4i 12 S 4i 5.14 .
9 S 4i 13 S 4i 6.29 .
9 S 4i 14 S 4i 3.36 .
10 S 4i 11 S 4i 5.14 .
10 S 4i 12 S 4i 3.48 .
10 S 4i 13 S 4i 3.36 .
10 S 4i 14 S 4i 6.29 .
11 S 4i 12 S 4i 3.44 .
11 S 4i 13 S 4i 3.63 .
11 S 4i 14 S 4i 3.33 .
12 S 4i 13 S 4i 3.33 .
12 S 4i 14 S 4i 3.07 .
13 S 4i 14 S 4i 3.44 .
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-4909
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