Material:

Cr2NiS4

ID:

MMD-3389

Explore database:

Compounds with the same formula: Cr2NiS4 (1 entry found)
Compounds with the same elements: Cr-Ni-S (5 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

Cr2NiS4

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)

12.2128

b (Å)

3.1332

c (Å)

5.6859

α (deg.)

90.000

β (deg.)

114.569

γ (deg.)

90.000

Volume (Å3)

197.874

Density (g/cm3)

4.883

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-558.7 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: Cr2NiS4

1 entry found

Compounds with the same elements: Cr-Ni-S

5 entries found

Binary compounds in Cr-Ni system

13 entries found

Binary compounds in Cr-S system

16 entries found

Binary compounds in Ni-S system

25 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.04 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 Cr 4i 0.258815 0.500000 0.815560 0.01 . .
2 Cr 4i 0.241185 0.000000 0.184440 0.01 . .
3 Cr 4i 0.758815 0.000000 0.815560 0.01 . .
4 Cr 4i 0.741185 0.500000 0.184440 0.01 . .
5 Ni 2d 0.000000 0.500000 0.500000 0.01 . .
6 Ni 2d 0.500000 0.000000 0.500000 -0.01 . .
7 S 4i 0.108359 0.500000 0.943079 -0.00 . .
8 S 4i 0.391641 0.000000 0.056921 -0.00 . .
9 S 4i 0.142279 0.000000 0.482184 0.00 . .
10 S 4i 0.357721 0.500000 0.517816 -0.00 . .
11 S 4i 0.608359 0.000000 0.943079 -0.00 . .
12 S 4i 0.891641 0.500000 0.056921 -0.00 . .
13 S 4i 0.642279 0.500000 0.482184 -0.00 . .
14 S 4i 0.857721 0.000000 0.517816 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 Cr 4i 2 Cr 4i 2.70 .
1 Cr 4i 3 Cr 4i 6.30 .
1 Cr 4i 4 Cr 4i 5.37 .
1 Cr 4i 5 Ni 2d 2.91 .
1 Cr 4i 6 Ni 2d 4.09 .
1 Cr 4i 7 S 4i 2.24 .
1 Cr 4i 8 S 4i 2.26 .
1 Cr 4i 9 S 4i 2.41 .
1 Cr 4i 10 S 4i 2.45 .
1 Cr 4i 11 S 4i 4.32 .
1 Cr 4i 12 S 4i 4.76 .
1 Cr 4i 13 S 4i 4.64 .
1 Cr 4i 14 S 4i 4.73 .
2 Cr 4i 3 Cr 4i 5.37 .
2 Cr 4i 4 Cr 4i 6.30 .
2 Cr 4i 5 Ni 2d 4.09 .
2 Cr 4i 6 Ni 2d 2.91 .
2 Cr 4i 7 S 4i 2.26 .
2 Cr 4i 8 S 4i 2.24 .
2 Cr 4i 9 S 4i 2.45 .
2 Cr 4i 10 S 4i 2.41 .
2 Cr 4i 11 S 4i 4.76 .
2 Cr 4i 12 S 4i 4.32 .
2 Cr 4i 13 S 4i 4.73 .
2 Cr 4i 14 S 4i 4.64 .
3 Cr 4i 4 Cr 4i 2.70 .
3 Cr 4i 5 Ni 2d 4.09 .
3 Cr 4i 6 Ni 2d 2.91 .
3 Cr 4i 7 S 4i 4.32 .
3 Cr 4i 8 S 4i 4.76 .
3 Cr 4i 9 S 4i 4.64 .
3 Cr 4i 10 S 4i 4.73 .
3 Cr 4i 11 S 4i 2.24 .
3 Cr 4i 12 S 4i 2.26 .
3 Cr 4i 13 S 4i 2.41 .
3 Cr 4i 14 S 4i 2.45 .
4 Cr 4i 5 Ni 2d 2.91 .
4 Cr 4i 6 Ni 2d 4.09 .
4 Cr 4i 7 S 4i 4.76 .
4 Cr 4i 8 S 4i 4.32 .
4 Cr 4i 9 S 4i 4.73 .
4 Cr 4i 10 S 4i 4.64 .
4 Cr 4i 11 S 4i 2.26 .
4 Cr 4i 12 S 4i 2.24 .
4 Cr 4i 13 S 4i 2.45 .
4 Cr 4i 14 S 4i 2.41 .
5 Ni 2d 6 Ni 2d 6.30 .
5 Ni 2d 7 S 4i 2.31 .
5 Ni 2d 8 S 4i 4.77 .
5 Ni 2d 9 S 4i 2.37 .
5 Ni 2d 10 S 4i 4.33 .
5 Ni 2d 11 S 4i 4.77 .
5 Ni 2d 12 S 4i 2.31 .
5 Ni 2d 13 S 4i 4.33 .
5 Ni 2d 14 S 4i 2.37 .
6 Ni 2d 7 S 4i 4.77 .
6 Ni 2d 8 S 4i 2.31 .
6 Ni 2d 9 S 4i 4.33 .
6 Ni 2d 10 S 4i 2.37 .
6 Ni 2d 11 S 4i 2.31 .
6 Ni 2d 12 S 4i 4.77 .
6 Ni 2d 13 S 4i 2.37 .
6 Ni 2d 14 S 4i 4.33 .
7 S 4i 8 S 4i 3.60 .
7 S 4i 9 S 4i 3.22 .
7 S 4i 10 S 4i 3.42 .
7 S 4i 11 S 4i 6.30 .
7 S 4i 12 S 4i 2.97 .
7 S 4i 13 S 4i 5.18 .
7 S 4i 14 S 4i 3.39 .
8 S 4i 9 S 4i 3.42 .
8 S 4i 10 S 4i 3.22 .
8 S 4i 11 S 4i 2.97 .
8 S 4i 12 S 4i 6.30 .
8 S 4i 13 S 4i 3.39 .
8 S 4i 14 S 4i 5.18 .
9 S 4i 10 S 4i 3.00 .
9 S 4i 11 S 4i 5.18 .
9 S 4i 12 S 4i 3.39 .
9 S 4i 13 S 4i 6.30 .
9 S 4i 14 S 4i 3.56 .
10 S 4i 11 S 4i 3.39 .
10 S 4i 12 S 4i 5.18 .
10 S 4i 13 S 4i 3.56 .
10 S 4i 14 S 4i 6.30 .
11 S 4i 12 S 4i 3.60 .
11 S 4i 13 S 4i 3.22 .
11 S 4i 14 S 4i 3.42 .
12 S 4i 13 S 4i 3.42 .
12 S 4i 14 S 4i 3.22 .
13 S 4i 14 S 4i 3.00 .
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-27512
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