Material:

NiSeS

ID:

MMD-3262

Explore database:

Compounds with the same formula: NiSeS (1 entry found)
Compounds with the same elements: Ni-Se-S (1 entry 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

cubic

Space group number

198

Hermann-Mauguin

P2_13

Hall

P 2ac 2ab 3

Point group

23

Structure data:

Normalized formula

NiSeS

The number of formula units per unit cell

4

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

5.7894

b (Å)

5.7894

c (Å)

5.7894

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

194.040

Density (g/cm3)

5.810

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-223.3 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: NiSeS

1 entry found

Compounds with the same elements: Ni-Se-S

1 entry found

Binary compounds in Ni-Se system

11 entries found

Binary compounds in Ni-S system

25 entries found

Binary compounds in Se-S system

No 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 4a 0.510497 0.489503 0.989503 0.00 . .
2 Ni 4a 0.489503 0.989503 0.510497 0.00 . .
3 Ni 4a 0.989503 0.510497 0.489503 0.00 . .
4 Ni 4a 0.010497 0.010497 0.010497 0.00 . .
5 Se 4a 0.882012 0.117988 0.617988 0.00 . .
6 Se 4a 0.117988 0.617988 0.882012 0.00 . .
7 Se 4a 0.617988 0.882012 0.117988 0.00 . .
8 Se 4a 0.382012 0.382012 0.382012 0.00 . .
9 S 4a 0.113172 0.886828 0.386828 0.00 . .
10 S 4a 0.886828 0.386828 0.113172 0.00 . .
11 S 4a 0.386828 0.113172 0.886828 0.00 . .
12 S 4a 0.613172 0.613172 0.613172 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 4a 2 Ni 4a 4.01 .
1 Ni 4a 3 Ni 4a 4.01 .
1 Ni 4a 4 Ni 4a 4.01 .
1 Ni 4a 5 Se 4a 3.73 .
1 Ni 4a 6 Se 4a 2.47 .
1 Ni 4a 7 Se 4a 2.47 .
1 Ni 4a 8 Se 4a 2.47 .
1 Ni 4a 9 S 4a 3.98 .
1 Ni 4a 10 S 4a 2.37 .
1 Ni 4a 11 S 4a 2.37 .
1 Ni 4a 12 S 4a 2.37 .
2 Ni 4a 3 Ni 4a 4.01 .
2 Ni 4a 4 Ni 4a 4.01 .
2 Ni 4a 5 Se 4a 2.47 .
2 Ni 4a 6 Se 4a 3.73 .
2 Ni 4a 7 Se 4a 2.47 .
2 Ni 4a 8 Se 4a 2.47 .
2 Ni 4a 9 S 4a 2.37 .
2 Ni 4a 10 S 4a 3.98 .
2 Ni 4a 11 S 4a 2.37 .
2 Ni 4a 12 S 4a 2.37 .
3 Ni 4a 4 Ni 4a 4.01 .
3 Ni 4a 5 Se 4a 2.47 .
3 Ni 4a 6 Se 4a 2.47 .
3 Ni 4a 7 Se 4a 3.73 .
3 Ni 4a 8 Se 4a 2.47 .
3 Ni 4a 9 S 4a 2.37 .
3 Ni 4a 10 S 4a 2.37 .
3 Ni 4a 11 S 4a 3.98 .
3 Ni 4a 12 S 4a 2.37 .
4 Ni 4a 5 Se 4a 2.47 .
4 Ni 4a 6 Se 4a 2.47 .
4 Ni 4a 7 Se 4a 2.47 .
4 Ni 4a 8 Se 4a 3.73 .
4 Ni 4a 9 S 4a 2.37 .
4 Ni 4a 10 S 4a 2.37 .
4 Ni 4a 11 S 4a 2.37 .
4 Ni 4a 12 S 4a 3.98 .
5 Se 4a 6 Se 4a 3.55 .
5 Se 4a 7 Se 4a 3.55 .
5 Se 4a 8 Se 4a 3.55 .
5 Se 4a 9 S 4a 2.32 .
5 Se 4a 10 S 4a 3.26 .
5 Se 4a 11 S 4a 3.26 .
5 Se 4a 12 S 4a 3.26 .
6 Se 4a 7 Se 4a 3.55 .
6 Se 4a 8 Se 4a 3.55 .
6 Se 4a 9 S 4a 3.26 .
6 Se 4a 10 S 4a 2.32 .
6 Se 4a 11 S 4a 3.26 .
6 Se 4a 12 S 4a 3.26 .
7 Se 4a 8 Se 4a 3.55 .
7 Se 4a 9 S 4a 3.26 .
7 Se 4a 10 S 4a 3.26 .
7 Se 4a 11 S 4a 2.32 .
7 Se 4a 12 S 4a 3.26 .
8 Se 4a 9 S 4a 3.26 .
8 Se 4a 10 S 4a 3.26 .
8 Se 4a 11 S 4a 3.26 .
8 Se 4a 12 S 4a 2.32 .
9 S 4a 10 S 4a 3.55 .
9 S 4a 11 S 4a 3.55 .
9 S 4a 12 S 4a 3.55 .
10 S 4a 11 S 4a 3.55 .
10 S 4a 12 S 4a 3.55 .
11 S 4a 12 S 4a 3.55 .
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-1219948
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