Material:

Cr5NiS8

ID:

MMD-3302

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

triclinic

Space group number

2

Hermann-Mauguin

P-1

Hall

-P 1

Point group

-1

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)

6.4099

b (Å)

6.6050

c (Å)

6.7482

α (deg.)

105.610

β (deg.)

105.399

γ (deg.)

116.127

Volume (Å3)

221.346

Density (g/cm3)

4.315

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-625.7 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: 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

13.51 μB/cell

Averaged magnetic moment

0.96 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 2i 0.235787 0.720103 0.477388 2.51 . .
2 Cr 2i 0.232907 0.708363 0.976705 2.53 . .
3 Cr 2i 0.767093 0.291637 0.023295 2.53 . .
4 Cr 2i 0.764213 0.279897 0.522612 2.51 . .
5 Cr 1b 0.000000 0.000000 0.500000 2.65 . .
6 Ni 1a 0.000000 0.000000 0.000000 -0.64 . .
7 S 2i 0.208082 0.444710 0.155689 -0.08 . .
8 S 2i 0.214853 0.448637 0.654733 -0.05 . .
9 S 2i 0.785147 0.551363 0.345267 -0.05 . .
10 S 2i 0.791918 0.555290 0.844311 -0.08 . .
11 S 2i 0.706447 0.977700 0.672647 -0.07 . .
12 S 2i 0.707057 0.975820 0.171489 -0.07 . .
13 S 2i 0.292943 0.024180 0.828511 -0.07 . .
14 S 2i 0.293553 0.022300 0.327353 -0.07 . .
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 2i 2 Cr 2i 3.35 .
1 Cr 2i 3 Cr 2i 3.06 .
1 Cr 2i 4 Cr 2i 3.30 .
1 Cr 2i 5 Cr 1b 2.86 .
1 Cr 2i 6 Ni 1a 4.26 .
1 Cr 2i 7 S 2i 2.33 .
1 Cr 2i 8 S 2i 2.39 .
1 Cr 2i 9 S 2i 2.38 .
1 Cr 2i 10 S 2i 3.98 .
1 Cr 2i 11 S 2i 2.43 .
1 Cr 2i 12 S 2i 4.01 .
1 Cr 2i 13 S 2i 2.47 .
1 Cr 2i 14 S 2i 2.40 .
2 Cr 2i 3 Cr 2i 3.21 .
2 Cr 2i 4 Cr 2i 3.06 .
2 Cr 2i 5 Cr 1b 4.20 .
2 Cr 2i 6 Ni 1a 2.91 .
2 Cr 2i 7 S 2i 2.35 .
2 Cr 2i 8 S 2i 2.32 .
2 Cr 2i 9 S 2i 4.00 .
2 Cr 2i 10 S 2i 2.34 .
2 Cr 2i 11 S 2i 3.94 .
2 Cr 2i 12 S 2i 2.45 .
2 Cr 2i 13 S 2i 2.47 .
2 Cr 2i 14 S 2i 2.49 .
3 Cr 2i 4 Cr 2i 3.35 .
3 Cr 2i 5 Cr 1b 4.20 .
3 Cr 2i 6 Ni 1a 2.91 .
3 Cr 2i 7 S 2i 2.34 .
3 Cr 2i 8 S 2i 4.00 .
3 Cr 2i 9 S 2i 2.32 .
3 Cr 2i 10 S 2i 2.35 .
3 Cr 2i 11 S 2i 2.49 .
3 Cr 2i 12 S 2i 2.47 .
3 Cr 2i 13 S 2i 2.45 .
3 Cr 2i 14 S 2i 3.94 .
4 Cr 2i 5 Cr 1b 2.86 .
4 Cr 2i 6 Ni 1a 4.26 .
4 Cr 2i 7 S 2i 3.98 .
4 Cr 2i 8 S 2i 2.38 .
4 Cr 2i 9 S 2i 2.39 .
4 Cr 2i 10 S 2i 2.33 .
4 Cr 2i 11 S 2i 2.40 .
4 Cr 2i 12 S 2i 2.47 .
4 Cr 2i 13 S 2i 4.01 .
4 Cr 2i 14 S 2i 2.43 .
5 Cr 1b 6 Ni 1a 3.37 .
5 Cr 1b 7 S 2i 4.05 .
5 Cr 1b 8 S 2i 2.40 .
5 Cr 1b 9 S 2i 2.40 .
5 Cr 1b 10 S 2i 4.05 .
5 Cr 1b 11 S 2i 2.44 .
5 Cr 1b 12 S 2i 2.41 .
5 Cr 1b 13 S 2i 2.41 .
5 Cr 1b 14 S 2i 2.44 .
6 Ni 1a 7 S 2i 2.38 .
6 Ni 1a 8 S 2i 4.04 .
6 Ni 1a 9 S 2i 4.04 .
6 Ni 1a 10 S 2i 2.38 .
6 Ni 1a 11 S 2i 2.41 .
6 Ni 1a 12 S 2i 2.42 .
6 Ni 1a 13 S 2i 2.42 .
6 Ni 1a 14 S 2i 2.41 .
7 S 2i 8 S 2i 3.35 .
7 S 2i 9 S 2i 3.24 .
7 S 2i 10 S 2i 3.41 .
7 S 2i 11 S 2i 3.28 .
7 S 2i 12 S 2i 3.39 .
7 S 2i 13 S 2i 3.40 .
7 S 2i 14 S 2i 3.41 .
8 S 2i 9 S 2i 3.43 .
8 S 2i 10 S 2i 3.24 .
8 S 2i 11 S 2i 3.43 .
8 S 2i 12 S 2i 3.30 .
8 S 2i 13 S 2i 3.42 .
8 S 2i 14 S 2i 3.40 .
9 S 2i 10 S 2i 3.35 .
9 S 2i 11 S 2i 3.40 .
9 S 2i 12 S 2i 3.42 .
9 S 2i 13 S 2i 3.30 .
9 S 2i 14 S 2i 3.43 .
10 S 2i 11 S 2i 3.41 .
10 S 2i 12 S 2i 3.40 .
10 S 2i 13 S 2i 3.39 .
10 S 2i 14 S 2i 3.28 .
11 S 2i 12 S 2i 3.37 .
11 S 2i 13 S 2i 3.20 .
11 S 2i 14 S 2i 3.21 .
12 S 2i 13 S 2i 3.22 .
12 S 2i 14 S 2i 3.20 .
13 S 2i 14 S 2i 3.37 .
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-1226452
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