Material:

Zn3CoS4

ID:

MMD-1827

Explore database:

Compounds with the same formula: Zn3CoS4 (1 entry found)
Compounds with the same elements: Zn-Co-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

tetragonal

Space group number

115

Hermann-Mauguin

P-4m2

Hall

P -4 -2

Point group

-42m

Structure data:

Normalized formula

Zn3CoS4

The number of formula units per unit cell

1

The total number of atoms per unit cell

8

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

3.8228

b (Å)

3.8228

c (Å)

10.7915

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

157.704

Density (g/cm3)

4.037

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-630.4 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: Zn3CoS4

1 entry found

Compounds with the same elements: Zn-Co-S

5 entries found

Binary compounds in Zn-Co system

11 entries found

Binary compounds in Zn-S system

No entries found

Binary compounds in Co-S system

12 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

2.93 μB/cell

Averaged magnetic moment

0.37 μB/atom

Magnetic polarization, Js = μ0Ms

0.22 T (= 175.1 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 Zn 2e 0.000000 0.000000 0.752935 0.01 . .
2 Zn 2e 0.500000 0.500000 0.500000 0.00 . .
3 Zn 1c 0.000000 0.000000 0.247065 0.01 . .
4 Co 1b 0.500000 0.500000 0.000000 2.23 . .
5 S 2g 0.000000 0.500000 0.374068 0.02 . .
6 S 2g 0.500000 0.000000 0.118840 0.12 . .
7 S 2g 0.000000 0.500000 0.881160 0.12 . .
8 S 2g 0.500000 0.000000 0.625932 0.02 . .
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 Zn 2e 2 Zn 2e 3.84 .
1 Zn 2e 3 Zn 1c 5.33 .
1 Zn 2e 4 Co 1b 3.80 .
1 Zn 2e 5 S 2g 4.51 .
1 Zn 2e 6 S 2g 4.39 .
1 Zn 2e 7 S 2g 2.36 .
1 Zn 2e 8 S 2g 2.35 .
2 Zn 2e 3 Zn 1c 3.84 .
2 Zn 2e 4 Co 1b 5.40 .
2 Zn 2e 5 S 2g 2.35 .
2 Zn 2e 6 S 2g 4.54 .
2 Zn 2e 7 S 2g 4.54 .
2 Zn 2e 8 S 2g 2.35 .
3 Zn 1c 4 Co 1b 3.80 .
3 Zn 1c 5 S 2g 2.35 .
3 Zn 1c 6 S 2g 2.36 .
3 Zn 1c 7 S 2g 4.39 .
3 Zn 1c 8 S 2g 4.51 .
4 Co 1b 5 S 2g 4.47 .
4 Co 1b 6 S 2g 2.30 .
4 Co 1b 7 S 2g 2.30 .
4 Co 1b 8 S 2g 4.47 .
5 S 2g 6 S 2g 3.86 .
5 S 2g 7 S 2g 5.32 .
5 S 2g 8 S 2g 3.83 .
6 S 2g 7 S 2g 3.73 .
6 S 2g 8 S 2g 5.32 .
7 S 2g 8 S 2g 3.86 .
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-1215500
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