Material:

CoAsS

ID:

MMD-1987

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

monoclinic

Space group number

14

Hermann-Mauguin

P2_1/c

Hall

-P 2ybc

Point group

2/m

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

4

Structure search

MP

Lattice parameters:

a (Å)

5.5787

b (Å)

5.6131

c (Å)

5.6183

α (deg.)

90.000

β (deg.)

92.554

γ (deg.)

90.000

Volume (Å3)

175.757

Density (g/cm3)

6.270

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-249.8 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 2d 0.500000 0.500000 -0.000000 -0.00 . .
2 Co 2d 0.000000 0.500000 0.500000 -0.00 . .
3 Co 2a 0.000000 0.000000 0.000000 -0.00 . .
4 Co 2a 0.500000 0.000000 0.500000 -0.00 . .
5 As 4e 0.623295 0.876186 0.127769 0.00 . .
6 As 4e 0.376705 0.123814 0.872231 0.00 . .
7 As 4e 0.623295 0.623814 0.627769 0.00 . .
8 As 4e 0.376705 0.376186 0.372231 0.00 . .
9 S 4e 0.126560 0.617989 0.886144 -0.00 . .
10 S 4e 0.873440 0.382011 0.113856 -0.00 . .
11 S 4e 0.873440 0.117989 0.613856 -0.00 . .
12 S 4e 0.126560 0.882011 0.386144 -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 3.87 .
1 Co 2d 3 Co 2a 3.96 .
1 Co 2d 4 Co 2a 3.97 .
1 Co 2d 5 As 4e 2.32 .
1 Co 2d 6 As 4e 2.32 .
1 Co 2d 7 As 4e 2.34 .
1 Co 2d 8 As 4e 2.34 .
1 Co 2d 9 S 4e 2.25 .
1 Co 2d 10 S 4e 2.25 .
1 Co 2d 11 S 4e 3.75 .
1 Co 2d 12 S 4e 3.75 .
2 Co 2d 3 Co 2a 3.97 .
2 Co 2d 4 Co 2a 3.96 .
2 Co 2d 5 As 4e 3.59 .
2 Co 2d 6 As 4e 3.59 .
2 Co 2d 7 As 4e 2.36 .
2 Co 2d 8 As 4e 2.36 .
2 Co 2d 9 S 4e 2.35 .
2 Co 2d 10 S 4e 2.35 .
2 Co 2d 11 S 4e 2.35 .
2 Co 2d 12 S 4e 2.35 .
3 Co 2a 4 Co 2a 3.87 .
3 Co 2a 5 As 4e 2.36 .
3 Co 2a 6 As 4e 2.36 .
3 Co 2a 7 As 4e 3.59 .
3 Co 2a 8 As 4e 3.59 .
3 Co 2a 9 S 4e 2.35 .
3 Co 2a 10 S 4e 2.35 .
3 Co 2a 11 S 4e 2.35 .
3 Co 2a 12 S 4e 2.35 .
4 Co 2a 5 As 4e 2.34 .
4 Co 2a 6 As 4e 2.34 .
4 Co 2a 7 As 4e 2.32 .
4 Co 2a 8 As 4e 2.32 .
4 Co 2a 9 S 4e 3.75 .
4 Co 2a 10 S 4e 3.75 .
4 Co 2a 11 S 4e 2.25 .
4 Co 2a 12 S 4e 2.25 .
5 As 4e 6 As 4e 2.39 .
5 As 4e 7 As 4e 3.15 .
5 As 4e 8 As 4e 3.44 .
5 As 4e 9 S 4e 3.36 .
5 As 4e 10 S 4e 3.11 .
5 As 4e 11 S 4e 3.30 .
5 As 4e 12 S 4e 3.10 .
6 As 4e 7 As 4e 3.44 .
6 As 4e 8 As 4e 3.15 .
6 As 4e 9 S 4e 3.11 .
6 As 4e 10 S 4e 3.36 .
6 As 4e 11 S 4e 3.10 .
6 As 4e 12 S 4e 3.30 .
7 As 4e 8 As 4e 2.39 .
7 As 4e 9 S 4e 3.10 .
7 As 4e 10 S 4e 3.30 .
7 As 4e 11 S 4e 3.11 .
7 As 4e 12 S 4e 3.36 .
8 As 4e 9 S 4e 3.30 .
8 As 4e 10 S 4e 3.10 .
8 As 4e 11 S 4e 3.36 .
8 As 4e 12 S 4e 3.11 .
9 S 4e 10 S 4e 2.36 .
9 S 4e 11 S 4e 3.47 .
9 S 4e 12 S 4e 3.18 .
10 S 4e 11 S 4e 3.18 .
10 S 4e 12 S 4e 3.47 .
11 S 4e 12 S 4e 2.36 .
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-3699
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