Material:

CoNiS4

ID:

MMD-2650

Explore database:

Compounds with the same formula: CoNiS4 (1 entry found)
Compounds with the same elements: Co-Ni-S (9 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

14

Hermann-Mauguin

P2_1/c

Hall

-P 2ybc

Point group

2/m

Structure data:

Normalized formula

CoNiS4

The number of formula units per unit cell

2

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

5.5854

b (Å)

5.5669

c (Å)

5.5592

α (deg.)

90.000

β (deg.)

90.359

γ (deg.)

90.000

Volume (Å3)

172.849

Density (g/cm3)

4.724

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-296.9 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: CoNiS4

1 entry found

Compounds with the same elements: Co-Ni-S

9 entries found

Binary compounds in Co-Ni system

8 entries found

Binary compounds in Co-S system

12 entries found

Binary compounds in Ni-S system

25 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.89 μB/cell

Averaged magnetic moment

0.07 μB/atom

Magnetic polarization, Js = μ0Ms

0.06 T (= 47.7 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 Co 2d 0.500000 0.000000 0.500000 0.20 . .
2 Co 2d 0.000000 0.500000 0.500000 0.20 . .
3 Ni 2a 0.000000 0.000000 0.000000 0.17 . .
4 Ni 2a 0.500000 0.500000 0.000000 0.17 . .
5 S 4e 0.106240 0.606288 0.886103 0.01 . .
6 S 4e 0.393760 0.106288 0.113897 0.01 . .
7 S 4e 0.614737 0.385392 0.605598 0.01 . .
8 S 4e 0.885263 0.885392 0.394402 0.01 . .
9 S 4e 0.893760 0.393712 0.113897 0.01 . .
10 S 4e 0.606240 0.893712 0.886103 0.01 . .
11 S 4e 0.385263 0.614608 0.394402 0.01 . .
12 S 4e 0.114737 0.114608 0.605598 0.01 . .
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 Co 2d 2 Co 2d 3.94 .
1 Co 2d 3 Ni 2a 3.93 .
1 Co 2d 4 Ni 2a 3.93 .
1 Co 2d 5 S 4e 3.78 .
1 Co 2d 6 S 4e 2.30 .
1 Co 2d 7 S 4e 2.31 .
1 Co 2d 8 S 4e 2.32 .
1 Co 2d 9 S 4e 3.78 .
1 Co 2d 10 S 4e 2.30 .
1 Co 2d 11 S 4e 2.31 .
1 Co 2d 12 S 4e 2.32 .
2 Co 2d 3 Ni 2a 3.93 .
2 Co 2d 4 Ni 2a 3.93 .
2 Co 2d 5 S 4e 2.30 .
2 Co 2d 6 S 4e 3.78 .
2 Co 2d 7 S 4e 2.32 .
2 Co 2d 8 S 4e 2.31 .
2 Co 2d 9 S 4e 2.30 .
2 Co 2d 10 S 4e 3.78 .
2 Co 2d 11 S 4e 2.32 .
2 Co 2d 12 S 4e 2.31 .
3 Ni 2a 4 Ni 2a 3.94 .
3 Ni 2a 5 S 4e 2.36 .
3 Ni 2a 6 S 4e 2.36 .
3 Ni 2a 7 S 4e 3.74 .
3 Ni 2a 8 S 4e 2.38 .
3 Ni 2a 9 S 4e 2.36 .
3 Ni 2a 10 S 4e 2.36 .
3 Ni 2a 11 S 4e 3.74 .
3 Ni 2a 12 S 4e 2.38 .
4 Ni 2a 5 S 4e 2.36 .
4 Ni 2a 6 S 4e 2.36 .
4 Ni 2a 7 S 4e 2.38 .
4 Ni 2a 8 S 4e 3.74 .
4 Ni 2a 9 S 4e 2.36 .
4 Ni 2a 10 S 4e 2.36 .
4 Ni 2a 11 S 4e 2.38 .
4 Ni 2a 12 S 4e 3.74 .
5 S 4e 6 S 4e 3.45 .
5 S 4e 7 S 4e 3.38 .
5 S 4e 8 S 4e 3.37 .
5 S 4e 9 S 4e 2.11 .
5 S 4e 10 S 4e 3.22 .
5 S 4e 11 S 4e 3.16 .
5 S 4e 12 S 4e 3.15 .
6 S 4e 7 S 4e 3.37 .
6 S 4e 8 S 4e 3.38 .
6 S 4e 9 S 4e 3.22 .
6 S 4e 10 S 4e 2.11 .
6 S 4e 11 S 4e 3.15 .
6 S 4e 12 S 4e 3.16 .
7 S 4e 8 S 4e 3.38 .
7 S 4e 9 S 4e 3.16 .
7 S 4e 10 S 4e 3.15 .
7 S 4e 11 S 4e 2.15 .
7 S 4e 12 S 4e 3.17 .
8 S 4e 9 S 4e 3.15 .
8 S 4e 10 S 4e 3.16 .
8 S 4e 11 S 4e 3.17 .
8 S 4e 12 S 4e 2.15 .
9 S 4e 10 S 4e 3.45 .
9 S 4e 11 S 4e 3.38 .
9 S 4e 12 S 4e 3.37 .
10 S 4e 11 S 4e 3.37 .
10 S 4e 12 S 4e 3.38 .
11 S 4e 12 S 4e 3.38 .
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-1226064
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