Material:

VCo3

ID:

MMD-3779

Explore database:

Compounds with the same formula: VCo3 (4 entries found)
Compounds with the same elements: V-Co (7 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

trigonal

Space group number

166

Hermann-Mauguin

R-3m

Hall

-R 3 2"

Point group

-3m

Structure data:

Normalized formula

VCo3

The number of formula units per unit cell

3

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

2.5300

b (Å)

2.5300

c (Å)

24.6868

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

136.852

Density (g/cm3)

8.290

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

49.4 meV/atom

Formation energy above hull

230.8 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: VCo3

4 entries found

Compounds with the same elements: V-Co

7 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

10.93 μB/cell

Averaged magnetic moment

0.91 μB/atom

Magnetic polarization, Js = μ0Ms

0.93 T (= 740.1 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 3a 0.000000 0.000000 0.000000 -0.27 . .
2 V 3a 0.666667 0.333333 0.333333 -0.27 . .
3 V 3a 0.333333 0.666667 0.666667 -0.27 . .
4 Co 6c 0.000000 0.000000 0.247801 1.23 . .
5 Co 6c 0.333333 0.666667 0.166667 1.70 . .
6 Co 6c 0.666667 0.333333 0.085532 1.23 . .
7 Co 6c 0.666667 0.333333 0.581134 1.23 . .
8 Co 6c 0.000000 0.000000 0.500000 1.70 . .
9 Co 6c 0.333333 0.666667 0.418866 1.23 . .
10 Co 3b 0.333333 0.666667 0.914468 1.23 . .
11 Co 3b 0.666667 0.333333 0.833333 1.70 . .
12 Co 3b 0.000000 0.000000 0.752199 1.23 . .
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 3a 2 V 3a 8.36 .
1 V 3a 3 V 3a 8.36 .
1 V 3a 4 Co 6c 6.12 .
1 V 3a 5 Co 6c 4.37 .
1 V 3a 6 Co 6c 2.57 .
1 V 3a 7 Co 6c 10.44 .
1 V 3a 8 Co 6c 12.34 .
1 V 3a 9 Co 6c 10.44 .
1 V 3a 10 Co 3b 2.57 .
1 V 3a 11 Co 3b 4.37 .
1 V 3a 12 Co 3b 6.12 .
2 V 3a 3 V 3a 8.36 .
2 V 3a 4 Co 6c 2.57 .
2 V 3a 5 Co 6c 4.37 .
2 V 3a 6 Co 6c 6.12 .
2 V 3a 7 Co 6c 6.12 .
2 V 3a 8 Co 6c 4.37 .
2 V 3a 9 Co 6c 2.57 .
2 V 3a 10 Co 3b 10.44 .
2 V 3a 11 Co 3b 12.34 .
2 V 3a 12 Co 3b 10.44 .
3 V 3a 4 Co 6c 10.44 .
3 V 3a 5 Co 6c 12.34 .
3 V 3a 6 Co 6c 10.44 .
3 V 3a 7 Co 6c 2.57 .
3 V 3a 8 Co 6c 4.37 .
3 V 3a 9 Co 6c 6.12 .
3 V 3a 10 Co 3b 6.12 .
3 V 3a 11 Co 3b 4.37 .
3 V 3a 12 Co 3b 2.57 .
4 Co 6c 5 Co 6c 2.48 .
4 Co 6c 6 Co 6c 4.26 .
4 Co 6c 7 Co 6c 8.36 .
4 Co 6c 8 Co 6c 6.23 .
4 Co 6c 9 Co 6c 4.47 .
4 Co 6c 10 Co 3b 8.36 .
4 Co 6c 11 Co 3b 10.34 .
4 Co 6c 12 Co 3b 12.23 .
5 Co 6c 6 Co 6c 2.48 .
5 Co 6c 7 Co 6c 10.34 .
5 Co 6c 8 Co 6c 8.36 .
5 Co 6c 9 Co 6c 6.23 .
5 Co 6c 10 Co 3b 6.23 .
5 Co 6c 11 Co 3b 8.36 .
5 Co 6c 12 Co 3b 10.34 .
6 Co 6c 7 Co 6c 12.23 .
6 Co 6c 8 Co 6c 10.34 .
6 Co 6c 9 Co 6c 8.36 .
6 Co 6c 10 Co 3b 4.47 .
6 Co 6c 11 Co 3b 6.23 .
6 Co 6c 12 Co 3b 8.36 .
7 Co 6c 8 Co 6c 2.48 .
7 Co 6c 9 Co 6c 4.26 .
7 Co 6c 10 Co 3b 8.36 .
7 Co 6c 11 Co 3b 6.23 .
7 Co 6c 12 Co 3b 4.47 .
8 Co 6c 9 Co 6c 2.48 .
8 Co 6c 10 Co 3b 10.34 .
8 Co 6c 11 Co 3b 8.36 .
8 Co 6c 12 Co 3b 6.23 .
9 Co 6c 10 Co 3b 12.23 .
9 Co 6c 11 Co 3b 10.34 .
9 Co 6c 12 Co 3b 8.36 .
10 Co 3b 11 Co 3b 2.48 .
10 Co 3b 12 Co 3b 4.26 .
11 Co 3b 12 Co 3b 2.48 .
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:

Exchange coupling parameters

Individual exchange parameters:

Exchange coupling parameters

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-1216405
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