Material:

Nb2NiS4

ID:

MMD-3187

Explore database:

Compounds with the same formula: Nb2NiS4 (1 entry found)
Compounds with the same elements: Nb-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

trigonal

Space group number

164

Hermann-Mauguin

P-3m1

Hall

-P 3 2"

Point group

-3m

Structure data:

Normalized formula

Nb2NiS4

The number of formula units per unit cell

1

The total number of atoms per unit cell

7

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

3.4674

b (Å)

3.4674

c (Å)

13.1998

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

137.434

Density (g/cm3)

4.504

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-546.4 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: Nb2NiS4

1 entry found

Compounds with the same elements: Nb-Ni-S

3 entries found

Binary compounds in Nb-Ni system

12 entries found

Binary compounds in Nb-S system

No entries found

Binary compounds in Ni-S system

25 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.01 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic easy axis

Magnetic hardness parameter, κ

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Nb 2d 0.333333 0.666667 0.269685 -0.00 . .
2 Nb 2d 0.666667 0.333333 0.730315 -0.00 . .
3 Ni 1a 0.000000 0.000000 0.000000 -0.00 . .
4 S 2d 0.333333 0.666667 0.091200 -0.00 . .
5 S 2d 0.666667 0.333333 0.908800 -0.00 . .
6 S 2d 0.333333 0.666667 0.628645 -0.00 . .
7 S 2d 0.666667 0.333333 0.371355 -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 Nb 2d 2 Nb 2d 6.40 .
1 Nb 2d 3 Ni 1a 4.08 .
1 Nb 2d 4 S 2d 2.36 .
1 Nb 2d 5 S 2d 5.17 .
1 Nb 2d 6 S 2d 4.74 .
1 Nb 2d 7 S 2d 2.41 .
2 Nb 2d 3 Ni 1a 4.08 .
2 Nb 2d 4 S 2d 5.17 .
2 Nb 2d 5 S 2d 2.36 .
2 Nb 2d 6 S 2d 2.41 .
2 Nb 2d 7 S 2d 4.74 .
3 Ni 1a 4 S 2d 2.34 .
3 Ni 1a 5 S 2d 2.34 .
3 Ni 1a 6 S 2d 5.29 .
3 Ni 1a 7 S 2d 5.29 .
4 S 2d 5 S 2d 3.13 .
4 S 2d 6 S 2d 6.11 .
4 S 2d 7 S 2d 4.21 .
5 S 2d 6 S 2d 4.21 .
5 S 2d 7 S 2d 6.11 .
6 S 2d 7 S 2d 3.94 .
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-1206548
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