Material:

CoSe2

ID:

MMD-1388

Explore database:

Compounds with the same formula: CoSe2 (3 entries found)
Compounds with the same elements: Co-Se (11 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

58

Hermann-Mauguin

Pnnm

Hall

-P 2 2n

Point group

mmm

Structure data:

Normalized formula

CoSe2

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

2

Structure search

MP

Lattice parameters:

a (Å)

4.8959

b (Å)

5.8213

c (Å)

3.6429

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

103.824

Density (g/cm3)

6.937

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-293.9 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: CoSe2

3 entries found

Compounds with the same elements: Co-Se

11 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

1.14 μB/cell

Averaged magnetic moment

0.19 μB/atom

Magnetic polarization, Js = μ0Ms

0.13 T (= 103.5 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.01 MJ/m3 (= -0.01 meV/cell)

Magnetic anisotropy constant, Kb-c

0.11 MJ/m3 (= 0.07 meV/cell)

Magnetic anisotropy constant, Kb-a

0.12 MJ/m3 (= 0.08 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.94

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Co 2a 0.000000 0.000000 0.000000 0.54 . .
2 Co 2a 0.500000 0.500000 0.500000 0.54 . .
3 Se 4g 0.000000 0.218103 0.369086 0.01 . .
4 Se 4g 0.000000 0.781897 0.630914 0.01 . .
5 Se 4g 0.500000 0.718103 0.130914 0.01 . .
6 Se 4g 0.500000 0.281897 0.869086 0.01 . .
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 2a 2 Co 2a 4.22 .
1 Co 2a 3 Se 4g 1.85 .
1 Co 2a 4 Se 4g 1.85 .
1 Co 2a 5 Se 4g 2.99 .
1 Co 2a 6 Se 4g 2.99 .
2 Co 2a 3 Se 4g 2.99 .
2 Co 2a 4 Se 4g 2.99 .
2 Co 2a 5 Se 4g 1.85 .
2 Co 2a 6 Se 4g 1.85 .
3 Se 4g 4 Se 4g 2.71 .
3 Se 4g 5 Se 4g 3.90 .
3 Se 4g 6 Se 4g 3.07 .
4 Se 4g 5 Se 4g 3.07 .
4 Se 4g 6 Se 4g 3.90 .
5 Se 4g 6 Se 4g 2.71 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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) = (18, 12, 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-20862
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: