Material:

Co3Se4

ID:

MMD-1317

Explore database:

Compounds with the same formula: Co3Se4 (2 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

monoclinic

Space group number

12

Hermann-Mauguin

C2/m

Hall

-C 2y

Point group

2/m

Structure data:

Normalized formula

Co3Se4

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

4

Structure search

MP

Lattice parameters:

a (Å)

11.8243

b (Å)

3.5717

c (Å)

6.1720

α (deg.)

90.000

β (deg.)

119.254

γ (deg.)

90.000

Volume (Å3)

227.412

Density (g/cm3)

7.194

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-260.5 meV/atom

Formation energy above hull

18.6 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Co3Se4

2 entries found

Compounds with the same elements: Co-Se

11 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

1.52 μB/cell

Averaged magnetic moment

0.11 μB/atom

Magnetic polarization, Js = μ0Ms

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

Curie temperature, TC

DFT calculations (details)

Magnetic easy axis

Magnetic hardness parameter, κ

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Co 4i 0.261201 0.500000 0.780784 0.10 . .
2 Co 4i 0.500000 0.000000 0.500000 0.54 . .
3 Co 4i 0.238799 0.000000 0.219216 0.10 . .
4 Co 4i 0.761201 0.000000 0.780784 0.10 . .
5 Co 2d 0.000000 0.500000 0.500000 0.54 . .
6 Co 2d 0.738799 0.500000 0.219216 0.10 . .
7 Se 4i 0.133715 0.000000 0.475578 0.00 . .
8 Se 4i 0.366285 0.500000 0.524422 0.00 . .
9 Se 4i 0.377660 0.000000 0.044386 0.00 . .
10 Se 4i 0.122340 0.500000 0.955614 0.00 . .
11 Se 4i 0.633715 0.500000 0.475578 0.00 . .
12 Se 4i 0.866285 0.000000 0.524422 0.00 . .
13 Se 4i 0.877660 0.500000 0.044386 0.00 . .
14 Se 4i 0.622340 0.000000 0.955614 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 4i 2 Co 4i 4.31 .
1 Co 4i 3 Co 4i 3.36 .
1 Co 4i 4 Co 4i 6.18 .
1 Co 4i 5 Co 2d 2.70 .
1 Co 4i 6 Co 2d 4.93 .
1 Co 4i 7 Se 4i 2.50 .
1 Co 4i 8 Se 4i 2.44 .
1 Co 4i 9 Se 4i 2.35 .
1 Co 4i 10 Se 4i 2.36 .
1 Co 4i 11 Se 4i 4.40 .
1 Co 4i 12 Se 4i 4.50 .
1 Co 4i 13 Se 4i 4.59 .
1 Co 4i 14 Se 4i 4.25 .
2 Co 4i 3 Co 4i 2.70 .
2 Co 4i 4 Co 4i 2.70 .
2 Co 4i 5 Co 2d 6.18 .
2 Co 4i 6 Co 2d 4.31 .
2 Co 4i 7 Se 4i 4.26 .
2 Co 4i 8 Se 4i 2.44 .
2 Co 4i 9 Se 4i 2.45 .
2 Co 4i 10 Se 4i 4.44 .
2 Co 4i 11 Se 4i 2.44 .
2 Co 4i 12 Se 4i 4.26 .
2 Co 4i 13 Se 4i 4.44 .
2 Co 4i 14 Se 4i 2.45 .
3 Co 4i 4 Co 4i 4.93 .
3 Co 4i 5 Co 2d 4.31 .
3 Co 4i 6 Co 2d 6.18 .
3 Co 4i 7 Se 4i 2.44 .
3 Co 4i 8 Se 4i 2.50 .
3 Co 4i 9 Se 4i 2.36 .
3 Co 4i 10 Se 4i 2.35 .
3 Co 4i 11 Se 4i 4.50 .
3 Co 4i 12 Se 4i 4.40 .
3 Co 4i 13 Se 4i 4.25 .
3 Co 4i 14 Se 4i 4.59 .
4 Co 4i 5 Co 2d 4.31 .
4 Co 4i 6 Co 2d 3.36 .
4 Co 4i 7 Se 4i 4.40 .
4 Co 4i 8 Se 4i 4.50 .
4 Co 4i 9 Se 4i 4.59 .
4 Co 4i 10 Se 4i 4.25 .
4 Co 4i 11 Se 4i 2.50 .
4 Co 4i 12 Se 4i 2.44 .
4 Co 4i 13 Se 4i 2.35 .
4 Co 4i 14 Se 4i 2.36 .
5 Co 2d 6 Co 2d 2.70 .
5 Co 2d 7 Se 4i 2.44 .
5 Co 2d 8 Se 4i 4.26 .
5 Co 2d 9 Se 4i 4.44 .
5 Co 2d 10 Se 4i 2.45 .
5 Co 2d 11 Se 4i 4.26 .
5 Co 2d 12 Se 4i 2.44 .
5 Co 2d 13 Se 4i 2.45 .
5 Co 2d 14 Se 4i 4.44 .
6 Co 2d 7 Se 4i 4.50 .
6 Co 2d 8 Se 4i 4.40 .
6 Co 2d 9 Se 4i 4.25 .
6 Co 2d 10 Se 4i 4.59 .
6 Co 2d 11 Se 4i 2.44 .
6 Co 2d 12 Se 4i 2.50 .
6 Co 2d 13 Se 4i 2.36 .
6 Co 2d 14 Se 4i 2.35 .
7 Se 4i 8 Se 4i 3.17 .
7 Se 4i 9 Se 4i 3.28 .
7 Se 4i 10 Se 4i 3.52 .
7 Se 4i 11 Se 4i 6.18 .
7 Se 4i 12 Se 4i 3.32 .
7 Se 4i 13 Se 4i 3.40 .
7 Se 4i 14 Se 4i 5.04 .
8 Se 4i 9 Se 4i 3.52 .
8 Se 4i 10 Se 4i 3.28 .
8 Se 4i 11 Se 4i 3.32 .
8 Se 4i 12 Se 4i 6.18 .
8 Se 4i 13 Se 4i 5.04 .
8 Se 4i 14 Se 4i 3.40 .
9 Se 4i 10 Se 4i 3.31 .
9 Se 4i 11 Se 4i 3.40 .
9 Se 4i 12 Se 4i 5.04 .
9 Se 4i 13 Se 4i 6.18 .
9 Se 4i 14 Se 4i 3.20 .
10 Se 4i 11 Se 4i 5.04 .
10 Se 4i 12 Se 4i 3.40 .
10 Se 4i 13 Se 4i 3.20 .
10 Se 4i 14 Se 4i 6.18 .
11 Se 4i 12 Se 4i 3.17 .
11 Se 4i 13 Se 4i 3.28 .
11 Se 4i 14 Se 4i 3.52 .
12 Se 4i 13 Se 4i 3.52 .
12 Se 4i 14 Se 4i 3.28 .
13 Se 4i 14 Se 4i 3.31 .
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-11800
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