Material:

CoAsS

ID:

MMD-2029

Explore database:

Compounds with the same formula: CoAsS (5 entries found)
Compounds with the same elements: Co-As-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

orthorhombic

Space group number

29

Hermann-Mauguin

Pca2_1

Hall

P 2c -2ac

Point group

mm2

Structure data:

Normalized formula

CoAsS

The number of formula units per unit cell

4

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

4.8460

b (Å)

6.3596

c (Å)

7.1515

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

220.403

Density (g/cm3)

5.000

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-148.8 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: CoAsS

5 entries found

Compounds with the same elements: Co-As-S

5 entries found

Binary compounds in Co-As system

9 entries found

Binary compounds in Co-S system

12 entries found

Binary compounds in As-S system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

non-magnetic

Total magnetic moment

0.00 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Co 4a 0.014929 0.553901 0.575400 0.00 . .
2 Co 4a 0.985071 0.446099 0.075400 -0.00 . .
3 Co 4a 0.485071 0.553901 0.075400 -0.00 . .
4 Co 4a 0.514929 0.446099 0.575400 0.00 . .
5 As 4a 0.684853 0.296651 0.856837 0.00 . .
6 As 4a 0.315147 0.703349 0.356837 0.00 . .
7 As 4a 0.184853 0.703349 0.856837 0.00 . .
8 As 4a 0.815147 0.296651 0.356837 0.00 . .
9 S 4a 0.824746 0.769295 0.079733 -0.00 . .
10 S 4a 0.675254 0.769295 0.579733 -0.00 . .
11 S 4a 0.324746 0.230705 0.079733 -0.00 . .
12 S 4a 0.175254 0.230705 0.579733 -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 4a 2 Co 4a 3.64 .
1 Co 4a 3 Co 4a 4.24 .
1 Co 4a 4 Co 4a 2.52 .
1 Co 4a 5 As 4a 3.05 .
1 Co 4a 6 As 4a 2.34 .
1 Co 4a 7 As 4a 2.37 .
1 Co 4a 8 As 4a 2.46 .
1 Co 4a 9 S 4a 3.91 .
1 Co 4a 10 S 4a 2.14 .
1 Co 4a 11 S 4a 4.36 .
1 Co 4a 12 S 4a 2.20 .
2 Co 4a 3 Co 4a 2.52 .
2 Co 4a 4 Co 4a 4.24 .
2 Co 4a 5 As 4a 2.34 .
2 Co 4a 6 As 4a 3.05 .
2 Co 4a 7 As 4a 2.46 .
2 Co 4a 8 As 4a 2.37 .
2 Co 4a 9 S 4a 2.20 .
2 Co 4a 10 S 4a 4.36 .
2 Co 4a 11 S 4a 2.14 .
2 Co 4a 12 S 4a 3.91 .
3 Co 4a 4 Co 4a 3.64 .
3 Co 4a 5 As 4a 2.46 .
3 Co 4a 6 As 4a 2.37 .
3 Co 4a 7 As 4a 2.34 .
3 Co 4a 8 As 4a 3.05 .
3 Co 4a 9 S 4a 2.14 .
3 Co 4a 10 S 4a 3.91 .
3 Co 4a 11 S 4a 2.20 .
3 Co 4a 12 S 4a 4.36 .
4 Co 4a 5 As 4a 2.37 .
4 Co 4a 6 As 4a 2.46 .
4 Co 4a 7 As 4a 3.05 .
4 Co 4a 8 As 4a 2.34 .
4 Co 4a 9 S 4a 4.36 .
4 Co 4a 10 S 4a 2.20 .
4 Co 4a 11 S 4a 3.91 .
4 Co 4a 12 S 4a 2.14 .
5 As 4a 6 As 4a 4.76 .
5 As 4a 7 As 4a 3.54 .
5 As 4a 8 As 4a 3.63 .
5 As 4a 9 S 4a 3.47 .
5 As 4a 10 S 4a 3.60 .
5 As 4a 11 S 4a 2.40 .
5 As 4a 12 S 4a 3.12 .
6 As 4a 7 As 4a 3.63 .
6 As 4a 8 As 4a 3.54 .
6 As 4a 9 S 4a 3.12 .
6 As 4a 10 S 4a 2.40 .
6 As 4a 11 S 4a 3.60 .
6 As 4a 12 S 4a 3.47 .
7 As 4a 8 As 4a 4.76 .
7 As 4a 9 S 4a 2.40 .
7 As 4a 10 S 4a 3.12 .
7 As 4a 11 S 4a 3.47 .
7 As 4a 12 S 4a 3.60 .
8 As 4a 9 S 4a 3.60 .
8 As 4a 10 S 4a 3.47 .
8 As 4a 11 S 4a 3.12 .
8 As 4a 12 S 4a 2.40 .
9 S 4a 10 S 4a 3.65 .
9 S 4a 11 S 4a 3.81 .
9 S 4a 12 S 4a 4.93 .
10 S 4a 11 S 4a 4.93 .
10 S 4a 12 S 4a 3.81 .
11 S 4a 12 S 4a 3.65 .
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-613314
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