Material:

Cr5NiS8

ID:

MMD-3298

Explore database:

Compounds with the same formula: Cr5NiS8 (2 entries 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

10

Hermann-Mauguin

P2/m

Hall

-P 2y

Point group

2/m

Structure data:

Normalized formula

Cr5NiS8

The number of formula units per unit cell

1

The total number of atoms per unit cell

14

The number of inequivalent sites per unit cell

8

Structure search

MP

Lattice parameters:

a (Å)

5.9910

b (Å)

3.4422

c (Å)

10.9059

α (deg.)

90.000

β (deg.)

91.111

γ (deg.)

90.000

Volume (Å3)

224.867

Density (g/cm3)

4.248

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-650.0 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: Cr5NiS8

2 entries 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

13.74 μB/cell

Averaged magnetic moment

0.98 μB/atom

Magnetic polarization, Js = μ0Ms

0.71 T (= 565.0 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 2n 0.514762 0.500000 0.242675 2.60 . .
2 Cr 2n 0.014672 0.000000 0.731217 2.56 . .
3 Cr 2m 0.985328 0.000000 0.268783 2.56 . .
4 Cr 2m 0.485238 0.500000 0.757325 2.60 . .
5 Cr 1a 0.000000 0.000000 0.000000 2.63 . .
6 Ni 1h 0.500000 0.500000 0.500000 -0.66 . .
7 S 2m 0.676024 0.000000 0.124424 -0.06 . .
8 S 2m 0.175163 0.500000 0.619617 -0.08 . .
9 S 2n 0.824837 0.500000 0.380383 -0.08 . .
10 S 2n 0.323976 0.000000 0.875576 -0.06 . .
11 S 2n 0.155090 0.500000 0.131432 -0.03 . .
12 S 2n 0.654911 0.000000 0.633066 -0.09 . .
13 S 2m 0.345089 0.000000 0.366934 -0.09 . .
14 S 2m 0.844910 0.500000 0.868568 -0.03 . .
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 2n 2 Cr 2n 6.30 .
1 Cr 2n 3 Cr 2m 3.31 .
1 Cr 2n 4 Cr 2m 5.29 .
1 Cr 2n 5 Cr 1a 4.33 .
1 Cr 2n 6 Ni 1h 2.81 .
1 Cr 2n 7 S 2m 2.37 .
1 Cr 2n 8 S 2m 4.62 .
1 Cr 2n 9 S 2n 2.37 .
1 Cr 2n 10 S 2n 4.49 .
1 Cr 2n 11 S 2n 2.45 .
1 Cr 2n 12 S 2n 4.65 .
1 Cr 2n 13 S 2m 2.43 .
1 Cr 2n 14 S 2m 4.57 .
2 Cr 2n 3 Cr 2m 5.04 .
2 Cr 2n 4 Cr 2m 3.31 .
2 Cr 2n 5 Cr 1a 2.93 .
2 Cr 2n 6 Ni 1h 4.25 .
2 Cr 2n 7 S 2m 4.78 .
2 Cr 2n 8 S 2m 2.33 .
2 Cr 2n 9 S 2n 4.33 .
2 Cr 2n 10 S 2n 2.41 .
2 Cr 2n 11 S 2n 4.75 .
2 Cr 2n 12 S 2n 2.39 .
2 Cr 2n 13 S 2m 4.47 .
2 Cr 2n 14 S 2m 2.51 .
3 Cr 2m 4 Cr 2m 6.30 .
3 Cr 2m 5 Cr 1a 2.93 .
3 Cr 2m 6 Ni 1h 4.25 .
3 Cr 2m 7 S 2m 2.41 .
3 Cr 2m 8 S 2m 4.33 .
3 Cr 2m 9 S 2n 2.33 .
3 Cr 2m 10 S 2n 4.78 .
3 Cr 2m 11 S 2n 2.51 .
3 Cr 2m 12 S 2n 4.47 .
3 Cr 2m 13 S 2m 2.39 .
3 Cr 2m 14 S 2m 4.75 .
4 Cr 2m 5 Cr 1a 4.33 .
4 Cr 2m 6 Ni 1h 2.81 .
4 Cr 2m 7 S 2m 4.49 .
4 Cr 2m 8 S 2m 2.37 .
4 Cr 2m 9 S 2n 4.62 .
4 Cr 2m 10 S 2n 2.37 .
4 Cr 2m 11 S 2n 4.57 .
4 Cr 2m 12 S 2n 2.43 .
4 Cr 2m 13 S 2m 4.65 .
4 Cr 2m 14 S 2m 2.45 .
5 Cr 1a 6 Ni 1h 6.41 .
5 Cr 1a 7 S 2m 2.39 .
5 Cr 1a 8 S 2m 4.63 .
5 Cr 1a 9 S 2n 4.63 .
5 Cr 1a 10 S 2n 2.39 .
5 Cr 1a 11 S 2n 2.41 .
5 Cr 1a 12 S 2n 4.47 .
5 Cr 1a 13 S 2m 4.47 .
5 Cr 1a 14 S 2m 2.41 .
6 Ni 1h 7 S 2m 4.58 .
6 Ni 1h 8 S 2m 2.36 .
6 Ni 1h 9 S 2n 2.36 .
6 Ni 1h 10 S 2n 4.58 .
6 Ni 1h 11 S 2n 4.48 .
6 Ni 1h 12 S 2n 2.42 .
6 Ni 1h 13 S 2m 2.42 .
6 Ni 1h 14 S 2m 4.48 .
7 S 2m 8 S 2m 6.36 .
7 S 2m 9 S 2n 3.38 .
7 S 2m 10 S 2n 3.40 .
7 S 2m 11 S 2n 3.35 .
7 S 2m 12 S 2n 5.36 .
7 S 2m 13 S 2m 3.34 .
7 S 2m 14 S 2m 3.45 .
8 S 2m 9 S 2n 3.32 .
8 S 2m 10 S 2n 3.38 .
8 S 2m 11 S 2n 5.32 .
8 S 2m 12 S 2n 3.35 .
8 S 2m 13 S 2m 3.42 .
8 S 2m 14 S 2m 3.39 .
9 S 2n 10 S 2n 6.36 .
9 S 2n 11 S 2n 3.39 .
9 S 2n 12 S 2n 3.42 .
9 S 2n 13 S 2m 3.35 .
9 S 2n 14 S 2m 5.32 .
10 S 2n 11 S 2n 3.45 .
10 S 2n 12 S 2n 3.34 .
10 S 2n 13 S 2m 5.36 .
10 S 2n 14 S 2m 3.35 .
11 S 2n 12 S 2n 6.39 .
11 S 2n 13 S 2m 3.28 .
11 S 2n 14 S 2m 3.39 .
12 S 2n 13 S 2m 3.41 .
12 S 2n 14 S 2m 3.28 .
13 S 2m 14 S 2m 6.39 .
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:

Exchange coupling parameters

Individual exchange parameters:

Exchange coupling parameters

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-1226130
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