Material:

V2CoSe4

ID:

MMD-1726

Explore database:

Compounds with the same formula: V2CoSe4 (1 entry found)
Compounds with the same elements: V-Co-Se (2 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

V2CoSe4

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)

12.7838

b (Å)

3.3953

c (Å)

6.1482

α (deg.)

90.000

β (deg.)

116.758

γ (deg.)

90.000

Volume (Å3)

238.286

Density (g/cm3)

6.643

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-573.4 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: V2CoSe4

1 entry found

Compounds with the same elements: V-Co-Se

2 entries found

Binary compounds in V-Co system

7 entries found

Binary compounds in V-Se system

No entries found

Binary compounds in Co-Se system

11 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

1.33 μB/cell

Averaged magnetic moment

0.10 μB/atom

Magnetic polarization, Js = μ0Ms

0.07 T (= 55.7 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 V 4i 0.756225 0.500000 0.314616 0.07 . .
2 V 4i 0.743775 0.000000 0.685384 0.07 . .
3 V 4i 0.256225 0.000000 0.314616 0.07 . .
4 V 4i 0.243775 0.500000 0.685384 0.07 . .
5 Co 2a 0.000000 0.000000 0.000000 0.52 . .
6 Co 2a 0.500000 0.500000 -0.000000 0.52 . .
7 Se 4i 0.864540 0.500000 0.024269 -0.01 . .
8 Se 4i 0.635460 0.000000 0.975731 -0.01 . .
9 Se 4i 0.602724 0.500000 0.442581 0.00 . .
10 Se 4i 0.897276 0.000000 0.557419 0.00 . .
11 Se 4i 0.364540 0.000000 0.024269 -0.01 . .
12 Se 4i 0.135460 0.500000 0.975731 -0.01 . .
13 Se 4i 0.102724 0.000000 0.442581 0.00 . .
14 Se 4i 0.397276 0.500000 0.557419 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 V 4i 2 V 4i 2.90 .
1 V 4i 3 V 4i 6.61 .
1 V 4i 4 V 4i 5.59 .
1 V 4i 5 Co 2a 4.30 .
1 V 4i 6 Co 2a 2.96 .
1 V 4i 7 Se 4i 2.71 .
1 V 4i 8 Se 4i 2.59 .
1 V 4i 9 Se 4i 2.42 .
1 V 4i 10 Se 4i 2.44 .
1 V 4i 11 Se 4i 4.81 .
1 V 4i 12 Se 4i 4.72 .
1 V 4i 13 Se 4i 4.47 .
1 V 4i 14 Se 4i 4.85 .
2 V 4i 3 V 4i 5.59 .
2 V 4i 4 V 4i 6.61 .
2 V 4i 5 Co 2a 2.96 .
2 V 4i 6 Co 2a 4.30 .
2 V 4i 7 Se 4i 2.59 .
2 V 4i 8 Se 4i 2.71 .
2 V 4i 9 Se 4i 2.44 .
2 V 4i 10 Se 4i 2.42 .
2 V 4i 11 Se 4i 4.72 .
2 V 4i 12 Se 4i 4.81 .
2 V 4i 13 Se 4i 4.85 .
2 V 4i 14 Se 4i 4.47 .
3 V 4i 4 V 4i 2.90 .
3 V 4i 5 Co 2a 2.96 .
3 V 4i 6 Co 2a 4.30 .
3 V 4i 7 Se 4i 4.81 .
3 V 4i 8 Se 4i 4.72 .
3 V 4i 9 Se 4i 4.47 .
3 V 4i 10 Se 4i 4.85 .
3 V 4i 11 Se 4i 2.71 .
3 V 4i 12 Se 4i 2.59 .
3 V 4i 13 Se 4i 2.42 .
3 V 4i 14 Se 4i 2.44 .
4 V 4i 5 Co 2a 4.30 .
4 V 4i 6 Co 2a 2.96 .
4 V 4i 7 Se 4i 4.72 .
4 V 4i 8 Se 4i 4.81 .
4 V 4i 9 Se 4i 4.85 .
4 V 4i 10 Se 4i 4.47 .
4 V 4i 11 Se 4i 2.59 .
4 V 4i 12 Se 4i 2.71 .
4 V 4i 13 Se 4i 2.44 .
4 V 4i 14 Se 4i 2.42 .
5 Co 2a 6 Co 2a 6.61 .
5 Co 2a 7 Se 4i 2.48 .
5 Co 2a 8 Se 4i 4.59 .
5 Co 2a 9 Se 4i 4.97 .
5 Co 2a 10 Se 4i 2.43 .
5 Co 2a 11 Se 4i 4.59 .
5 Co 2a 12 Se 4i 2.48 .
5 Co 2a 13 Se 4i 2.43 .
5 Co 2a 14 Se 4i 4.97 .
6 Co 2a 7 Se 4i 4.59 .
6 Co 2a 8 Se 4i 2.48 .
6 Co 2a 9 Se 4i 2.43 .
6 Co 2a 10 Se 4i 4.97 .
6 Co 2a 11 Se 4i 2.48 .
6 Co 2a 12 Se 4i 4.59 .
6 Co 2a 13 Se 4i 4.97 .
6 Co 2a 14 Se 4i 2.43 .
7 Se 4i 8 Se 4i 3.28 .
7 Se 4i 9 Se 4i 3.64 .
7 Se 4i 10 Se 4i 3.52 .
7 Se 4i 11 Se 4i 6.61 .
7 Se 4i 12 Se 4i 3.61 .
7 Se 4i 13 Se 4i 3.42 .
7 Se 4i 14 Se 4i 5.34 .
8 Se 4i 9 Se 4i 3.52 .
8 Se 4i 10 Se 4i 3.64 .
8 Se 4i 11 Se 4i 3.61 .
8 Se 4i 12 Se 4i 6.61 .
8 Se 4i 13 Se 4i 5.34 .
8 Se 4i 14 Se 4i 3.42 .
9 Se 4i 10 Se 4i 3.89 .
9 Se 4i 11 Se 4i 3.42 .
9 Se 4i 12 Se 4i 5.34 .
9 Se 4i 13 Se 4i 6.61 .
9 Se 4i 14 Se 4i 3.01 .
10 Se 4i 11 Se 4i 5.34 .
10 Se 4i 12 Se 4i 3.42 .
10 Se 4i 13 Se 4i 3.01 .
10 Se 4i 14 Se 4i 6.61 .
11 Se 4i 12 Se 4i 3.28 .
11 Se 4i 13 Se 4i 3.64 .
11 Se 4i 14 Se 4i 3.52 .
12 Se 4i 13 Se 4i 3.52 .
12 Se 4i 14 Se 4i 3.64 .
13 Se 4i 14 Se 4i 3.89 .
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-1078200
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