Material:

CoCuS4

ID:

MMD-1874

Explore database:

Compounds with the same formula: CoCuS4 (1 entry found)
Compounds with the same elements: Co-Cu-S (3 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

14

Hermann-Mauguin

P2_1/c

Hall

-P 2ybc

Point group

2/m

Structure data:

Normalized formula

CoCuS4

The number of formula units per unit cell

2

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

5.7425

b (Å)

5.5932

c (Å)

5.5925

α (deg.)

90.000

β (deg.)

90.998

γ (deg.)

90.000

Volume (Å3)

179.598

Density (g/cm3)

4.637

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-236.5 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: CoCuS4

1 entry found

Compounds with the same elements: Co-Cu-S

3 entries found

Binary compounds in Co-Cu system

1 entry found

Binary compounds in Co-S system

12 entries found

Binary compounds in Cu-S system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.72 μB/cell

Averaged magnetic moment

0.06 μB/atom

Magnetic polarization, Js = μ0Ms

0.05 T (= 39.8 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 Co 2d 0.500000 0.000000 0.500000 0.40 . .
2 Co 2d 0.000000 0.500000 0.500000 0.40 . .
3 Cu 2a 0.000000 0.000000 0.000000 -0.03 . .
4 Cu 2a 0.500000 0.500000 -0.000000 -0.03 . .
5 S 4e 0.100015 0.597088 0.883385 -0.00 . .
6 S 4e 0.399985 0.097088 0.116615 -0.00 . .
7 S 4e 0.618039 0.382474 0.592074 -0.00 . .
8 S 4e 0.881961 0.882474 0.407926 -0.00 . .
9 S 4e 0.899985 0.402912 0.116615 -0.00 . .
10 S 4e 0.600015 0.902912 0.883385 -0.00 . .
11 S 4e 0.381961 0.617526 0.407926 -0.00 . .
12 S 4e 0.118039 0.117526 0.592074 -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 2d 2 Co 2d 4.01 .
1 Co 2d 3 Cu 2a 3.97 .
1 Co 2d 4 Cu 2a 3.95 .
1 Co 2d 5 S 4e 3.89 .
1 Co 2d 6 S 4e 2.28 .
1 Co 2d 7 S 4e 2.30 .
1 Co 2d 8 S 4e 2.36 .
1 Co 2d 9 S 4e 3.89 .
1 Co 2d 10 S 4e 2.28 .
1 Co 2d 11 S 4e 2.30 .
1 Co 2d 12 S 4e 2.36 .
2 Co 2d 3 Cu 2a 3.95 .
2 Co 2d 4 Cu 2a 3.97 .
2 Co 2d 5 S 4e 2.28 .
2 Co 2d 6 S 4e 3.89 .
2 Co 2d 7 S 4e 2.36 .
2 Co 2d 8 S 4e 2.30 .
2 Co 2d 9 S 4e 2.28 .
2 Co 2d 10 S 4e 3.89 .
2 Co 2d 11 S 4e 2.36 .
2 Co 2d 12 S 4e 2.30 .
3 Cu 2a 4 Cu 2a 4.01 .
3 Cu 2a 5 S 4e 2.42 .
3 Cu 2a 6 S 4e 2.44 .
3 Cu 2a 7 S 4e 3.80 .
3 Cu 2a 8 S 4e 2.48 .
3 Cu 2a 9 S 4e 2.42 .
3 Cu 2a 10 S 4e 2.44 .
3 Cu 2a 11 S 4e 3.80 .
3 Cu 2a 12 S 4e 2.48 .
4 Cu 2a 5 S 4e 2.44 .
4 Cu 2a 6 S 4e 2.42 .
4 Cu 2a 7 S 4e 2.48 .
4 Cu 2a 8 S 4e 3.80 .
4 Cu 2a 9 S 4e 2.44 .
4 Cu 2a 10 S 4e 2.42 .
4 Cu 2a 11 S 4e 2.48 .
4 Cu 2a 12 S 4e 3.80 .
5 S 4e 6 S 4e 3.52 .
5 S 4e 7 S 4e 3.41 .
5 S 4e 8 S 4e 3.33 .
5 S 4e 9 S 4e 2.06 .
5 S 4e 10 S 4e 3.34 .
5 S 4e 11 S 4e 3.14 .
5 S 4e 12 S 4e 3.14 .
6 S 4e 7 S 4e 3.33 .
6 S 4e 8 S 4e 3.41 .
6 S 4e 9 S 4e 3.34 .
6 S 4e 10 S 4e 2.06 .
6 S 4e 11 S 4e 3.14 .
6 S 4e 12 S 4e 3.14 .
7 S 4e 8 S 4e 3.35 .
7 S 4e 9 S 4e 3.14 .
7 S 4e 10 S 4e 3.14 .
7 S 4e 11 S 4e 2.14 .
7 S 4e 12 S 4e 3.23 .
8 S 4e 9 S 4e 3.14 .
8 S 4e 10 S 4e 3.14 .
8 S 4e 11 S 4e 3.23 .
8 S 4e 12 S 4e 2.14 .
9 S 4e 10 S 4e 3.52 .
9 S 4e 11 S 4e 3.41 .
9 S 4e 12 S 4e 3.33 .
10 S 4e 11 S 4e 3.33 .
10 S 4e 12 S 4e 3.41 .
11 S 4e 12 S 4e 3.35 .
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-1226070
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