Material:

Co(NiS2)2

ID:

MMD-2656

Explore database:

Compounds with the same formula: Co(NiS2)2 (4 entries 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

10

Hermann-Mauguin

P2/m

Hall

-P 2y

Point group

2/m

Structure data:

Normalized formula

Co(NiS2)2

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

5

Structure search

MP

Lattice parameters:

a (Å)

5.1814

b (Å)

3.3679

c (Å)

5.9178

α (deg.)

90.000

β (deg.)

92.580

γ (deg.)

90.000

Volume (Å3)

103.164

Density (g/cm3)

4.903

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-334.1 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: Co(NiS2)2

4 entries 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

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 Co 1d 0.500000 0.000000 -0.000000 0.00 . .
2 Ni 1h 0.500000 0.500000 0.500000 -0.00 . .
3 Ni 1a 0.000000 0.000000 0.000000 0.00 . .
4 S 2n 0.745624 0.500000 0.163705 0.00 . .
5 S 2n 0.715410 0.000000 0.678951 -0.00 . .
6 S 2m 0.284590 0.000000 0.321049 -0.00 . .
7 S 2m 0.254376 0.500000 0.836295 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 Co 1d 2 Ni 1h 3.40 .
1 Co 1d 3 Ni 1a 2.59 .
1 Co 1d 4 S 2n 2.30 .
1 Co 1d 5 S 2n 2.25 .
1 Co 1d 6 S 2m 2.25 .
1 Co 1d 7 S 2m 2.30 .
2 Ni 1h 3 Ni 1a 4.20 .
2 Ni 1h 4 S 2n 2.41 .
2 Ni 1h 5 S 2n 2.26 .
2 Ni 1h 6 S 2m 2.26 .
2 Ni 1h 7 S 2m 2.41 .
3 Ni 1a 4 S 2n 2.37 .
3 Ni 1a 5 S 2n 2.35 .
3 Ni 1a 6 S 2m 2.35 .
3 Ni 1a 7 S 2m 2.37 .
4 S 2n 5 S 2n 3.32 .
4 S 2n 6 S 2m 3.10 .
4 S 2n 7 S 2m 3.13 .
5 S 2n 6 S 2m 3.01 .
5 S 2n 7 S 2m 3.10 .
6 S 2m 7 S 2m 3.32 .
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-1226504
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