Material:

CoAsSe

ID:

MMD-1868

Explore database:

Compounds with the same formula: CoAsSe (3 entries found)
Compounds with the same elements: Co-As-Se (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

10

Hermann-Mauguin

P2/m

Hall

-P 2y

Point group

2/m

Structure data:

Normalized formula

CoAsSe

The number of formula units per unit cell

2

The total number of atoms per unit cell

6

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

4.8341

b (Å)

3.5614

c (Å)

5.7882

α (deg.)

90.000

β (deg.)

91.270

γ (deg.)

90.000

Volume (Å3)

99.627

Density (g/cm3)

7.094

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-310.7 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: CoAsSe

3 entries found

Compounds with the same elements: Co-As-Se

3 entries found

Binary compounds in Co-As system

9 entries found

Binary compounds in Co-Se system

11 entries found

Binary compounds in As-Se 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 1h 0.500000 0.500000 0.500000 0.00 . .
2 Co 1a 0.000000 0.000000 0.000000 -0.00 . .
3 As 2n 0.292116 0.500000 0.871478 0.00 . .
4 As 2n 0.707884 0.500000 0.128522 0.00 . .
5 Se 2m 0.784181 0.000000 0.637123 -0.00 . .
6 Se 2m 0.215819 0.000000 0.362877 -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 1h 2 Co 1a 4.13 .
1 Co 1h 3 As 2n 2.39 .
1 Co 1h 4 As 2n 2.39 .
1 Co 1h 5 Se 2m 2.37 .
1 Co 1h 6 Se 2m 2.37 .
2 Co 1a 3 As 2n 2.40 .
2 Co 1a 4 As 2n 2.40 .
2 Co 1a 5 Se 2m 2.32 .
2 Co 1a 6 Se 2m 2.32 .
3 As 2n 4 As 2n 2.47 .
3 As 2n 5 Se 2m 3.29 .
3 As 2n 6 Se 2m 3.38 .
4 As 2n 5 Se 2m 3.38 .
4 As 2n 6 Se 2m 3.29 .
5 Se 2m 6 Se 2m 2.65 .
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-1226008
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