Material:

Zr2CoS4

ID:

MMD-1830

Explore database:

Compounds with the same formula: Zr2CoS4 (1 entry found)
Compounds with the same elements: Zr-Co-S (1 entry 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

8

Hermann-Mauguin

Cm

Hall

C -2y

Point group

m

Structure data:

Normalized formula

Zr2CoS4

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

7

Structure search

MP

Lattice parameters:

a (Å)

13.3542

b (Å)

3.6518

c (Å)

6.3047

α (deg.)

90.000

β (deg.)

117.882

γ (deg.)

90.000

Volume (Å3)

271.770

Density (g/cm3)

4.517

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-1324.8 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: Zr2CoS4

1 entry found

Compounds with the same elements: Zr-Co-S

1 entry found

Binary compounds in Zr-Co system

42 entries found

Binary compounds in Zr-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

1.91 μB/cell

Averaged magnetic moment

0.14 μB/atom

Magnetic polarization, Js = μ0Ms

0.08 T (= 63.7 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.91 MJ/m3 (= 1.54 meV/cell)

Magnetic anisotropy constant, Kb-c

0.11 MJ/m3 (= 0.19 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.80 MJ/m3 (= -1.35 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

13.14

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Zr 2a 0.000236 0.500000 0.504377 -0.04 . .
2 Zr 2a 0.002634 0.000000 0.994523 -0.04 . .
3 Zr 2a 0.500236 0.000000 0.504377 -0.04 . .
4 Zr 2a 0.502634 0.500000 0.994523 -0.04 . .
5 Co 2a 0.176606 0.500000 0.008579 0.94 . .
6 Co 2a 0.676606 0.000000 0.008579 0.94 . .
7 S 2a 0.373377 0.000000 0.706242 0.00 . .
8 S 2a 0.372541 0.500000 0.209868 0.02 . .
9 S 2a 0.128130 0.500000 0.300830 0.02 . .
10 S 2a 0.135967 0.000000 0.798933 0.04 . .
11 S 2a 0.873377 0.500000 0.706242 0.00 . .
12 S 2a 0.872541 0.000000 0.209868 0.02 . .
13 S 2a 0.628130 0.000000 0.300830 0.02 . .
14 S 2a 0.635967 0.500000 0.798933 0.04 . .
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 Zr 2a 2 Zr 2a 3.58 .
1 Zr 2a 3 Zr 2a 6.92 .
1 Zr 2a 4 Zr 2a 5.87 .
1 Zr 2a 5 Co 2a 2.94 .
1 Zr 2a 6 Co 2a 4.38 .
1 Zr 2a 7 S 2a 4.88 .
1 Zr 2a 8 S 2a 4.88 .
1 Zr 2a 9 S 2a 2.57 .
1 Zr 2a 10 S 2a 2.63 .
1 Zr 2a 11 S 2a 2.55 .
1 Zr 2a 12 S 2a 2.59 .
1 Zr 2a 13 S 2a 4.87 .
1 Zr 2a 14 S 2a 4.82 .
2 Zr 2a 3 Zr 2a 5.87 .
2 Zr 2a 4 Zr 2a 6.92 .
2 Zr 2a 5 Co 2a 2.92 .
2 Zr 2a 6 Co 2a 4.40 .
2 Zr 2a 7 S 2a 4.89 .
2 Zr 2a 8 S 2a 4.83 .
2 Zr 2a 9 S 2a 2.62 .
2 Zr 2a 10 S 2a 2.60 .
2 Zr 2a 11 S 2a 2.59 .
2 Zr 2a 12 S 2a 2.66 .
2 Zr 2a 13 S 2a 4.87 .
2 Zr 2a 14 S 2a 4.81 .
3 Zr 2a 4 Zr 2a 3.58 .
3 Zr 2a 5 Co 2a 4.38 .
3 Zr 2a 6 Co 2a 2.94 .
3 Zr 2a 7 S 2a 2.55 .
3 Zr 2a 8 S 2a 2.59 .
3 Zr 2a 9 S 2a 4.87 .
3 Zr 2a 10 S 2a 4.82 .
3 Zr 2a 11 S 2a 4.88 .
3 Zr 2a 12 S 2a 4.88 .
3 Zr 2a 13 S 2a 2.57 .
3 Zr 2a 14 S 2a 2.63 .
4 Zr 2a 5 Co 2a 4.40 .
4 Zr 2a 6 Co 2a 2.92 .
4 Zr 2a 7 S 2a 2.59 .
4 Zr 2a 8 S 2a 2.66 .
4 Zr 2a 9 S 2a 4.87 .
4 Zr 2a 10 S 2a 4.81 .
4 Zr 2a 11 S 2a 4.89 .
4 Zr 2a 12 S 2a 4.83 .
4 Zr 2a 13 S 2a 2.62 .
4 Zr 2a 14 S 2a 2.60 .
5 Co 2a 6 Co 2a 6.92 .
5 Co 2a 7 S 2a 4.31 .
5 Co 2a 8 S 2a 2.31 .
5 Co 2a 9 S 2a 2.22 .
5 Co 2a 10 S 2a 2.17 .
5 Co 2a 11 S 2a 3.58 .
5 Co 2a 12 S 2a 5.10 .
5 Co 2a 13 S 2a 5.72 .
5 Co 2a 14 S 2a 5.82 .
6 Co 2a 7 S 2a 3.58 .
6 Co 2a 8 S 2a 5.10 .
6 Co 2a 9 S 2a 5.72 .
6 Co 2a 10 S 2a 5.82 .
6 Co 2a 11 S 2a 4.31 .
6 Co 2a 12 S 2a 2.31 .
6 Co 2a 13 S 2a 2.22 .
6 Co 2a 14 S 2a 2.17 .
7 S 2a 8 S 2a 3.62 .
7 S 2a 9 S 2a 3.57 .
7 S 2a 10 S 2a 3.48 .
7 S 2a 11 S 2a 6.92 .
7 S 2a 12 S 2a 5.89 .
7 S 2a 13 S 2a 3.70 .
7 S 2a 14 S 2a 3.75 .
8 S 2a 9 S 2a 3.57 .
8 S 2a 10 S 2a 3.52 .
8 S 2a 11 S 2a 5.89 .
8 S 2a 12 S 2a 6.92 .
8 S 2a 13 S 2a 3.67 .
8 S 2a 14 S 2a 3.73 .
9 S 2a 10 S 2a 3.59 .
9 S 2a 11 S 2a 3.70 .
9 S 2a 12 S 2a 3.67 .
9 S 2a 13 S 2a 6.92 .
9 S 2a 14 S 2a 5.81 .
10 S 2a 11 S 2a 3.75 .
10 S 2a 12 S 2a 3.73 .
10 S 2a 13 S 2a 5.81 .
10 S 2a 14 S 2a 6.92 .
11 S 2a 12 S 2a 3.62 .
11 S 2a 13 S 2a 3.57 .
11 S 2a 14 S 2a 3.48 .
12 S 2a 13 S 2a 3.57 .
12 S 2a 14 S 2a 3.52 .
13 S 2a 14 S 2a 3.59 .
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) = (4, 14, 10) 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-1215573
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