Material:

VCo3

ID:

MMD-3792

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

hexagonal

Space group number

194

Hermann-Mauguin

P6_3/mmc

Hall

-P 6c 2c

Point group

6/mmm

Structure data:

Normalized formula

VCo3

The number of formula units per unit cell

6

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

4.9794

b (Å)

4.9794

c (Å)

12.1373

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

260.619

Density (g/cm3)

8.706

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-181.4 meV/atom

Formation energy above hull

0 meV, (stable)

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

0.04 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 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 2b 0.000000 0.000000 0.750000 -0.00 . .
2 V 2b 0.000000 0.000000 0.250000 -0.00 . .
3 V 4f 0.333333 0.666667 0.088881 -0.00 . .
4 V 4f 0.333333 0.666667 0.411119 -0.00 . .
5 V 4f 0.666667 0.333333 0.911119 -0.00 . .
6 V 4f 0.666667 0.333333 0.588881 -0.00 . .
7 Co 6h 0.495456 0.504544 0.750000 0.00 . .
8 Co 6h 0.009089 0.504544 0.750000 0.00 . .
9 Co 6h 0.495456 0.990911 0.750000 0.00 . .
10 Co 6h 0.504544 0.495456 0.250000 0.00 . .
11 Co 6h 0.990911 0.495456 0.250000 0.00 . .
12 Co 6h 0.504544 0.009089 0.250000 0.00 . .
13 Co 12k 0.166007 0.833993 0.917311 0.00 . .
14 Co 12k 0.667986 0.833993 0.582689 0.00 . .
15 Co 12k 0.166007 0.332014 0.582689 0.00 . .
16 Co 12k 0.166007 0.332014 0.917311 0.00 . .
17 Co 12k 0.667986 0.833993 0.917311 0.00 . .
18 Co 12k 0.166007 0.833993 0.582689 0.00 . .
19 Co 12k 0.833993 0.166007 0.082689 0.00 . .
20 Co 12k 0.332014 0.166007 0.417311 0.00 . .
21 Co 12k 0.833993 0.667986 0.417311 0.00 . .
22 Co 12k 0.833993 0.667986 0.082689 0.00 . .
23 Co 12k 0.332014 0.166007 0.082689 0.00 . .
24 Co 12k 0.833993 0.166007 0.417311 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 2b 2 V 2b 6.07 .
1 V 2b 3 V 4f 5.02 .
1 V 2b 4 V 4f 5.02 .
1 V 2b 5 V 4f 3.48 .
1 V 2b 6 V 4f 3.48 .
1 V 2b 7 Co 6h 2.49 .
1 V 2b 8 Co 6h 2.49 .
1 V 2b 9 Co 6h 2.49 .
1 V 2b 10 Co 6h 6.56 .
1 V 2b 11 Co 6h 6.56 .
1 V 2b 12 Co 6h 6.56 .
1 V 2b 13 Co 12k 2.48 .
1 V 2b 14 Co 12k 2.48 .
1 V 2b 15 Co 12k 2.48 .
1 V 2b 16 Co 12k 2.48 .
1 V 2b 17 Co 12k 2.48 .
1 V 2b 18 Co 12k 2.48 .
1 V 2b 19 Co 12k 4.28 .
1 V 2b 20 Co 12k 4.28 .
1 V 2b 21 Co 12k 4.28 .
1 V 2b 22 Co 12k 4.28 .
1 V 2b 23 Co 12k 4.28 .
1 V 2b 24 Co 12k 4.28 .
2 V 2b 3 V 4f 3.48 .
2 V 2b 4 V 4f 3.48 .
2 V 2b 5 V 4f 5.02 .
2 V 2b 6 V 4f 5.02 .
2 V 2b 7 Co 6h 6.56 .
2 V 2b 8 Co 6h 6.56 .
2 V 2b 9 Co 6h 6.56 .
2 V 2b 10 Co 6h 2.49 .
2 V 2b 11 Co 6h 2.49 .
2 V 2b 12 Co 6h 2.49 .
2 V 2b 13 Co 12k 4.28 .
2 V 2b 14 Co 12k 4.28 .
2 V 2b 15 Co 12k 4.28 .
2 V 2b 16 Co 12k 4.28 .
2 V 2b 17 Co 12k 4.28 .
2 V 2b 18 Co 12k 4.28 .
2 V 2b 19 Co 12k 2.48 .
2 V 2b 20 Co 12k 2.48 .
2 V 2b 21 Co 12k 2.48 .
2 V 2b 22 Co 12k 2.48 .
2 V 2b 23 Co 12k 2.48 .
2 V 2b 24 Co 12k 2.48 .
3 V 4f 4 V 4f 3.91 .
3 V 4f 5 V 4f 3.59 .
3 V 4f 6 V 4f 6.72 .
3 V 4f 7 Co 6h 4.34 .
3 V 4f 8 Co 6h 4.34 .
3 V 4f 9 Co 6h 4.34 .
3 V 4f 10 Co 6h 2.45 .
3 V 4f 11 Co 6h 2.45 .
3 V 4f 12 Co 6h 2.45 .
3 V 4f 13 Co 12k 2.53 .
3 V 4f 14 Co 12k 6.16 .
3 V 4f 15 Co 12k 6.16 .
3 V 4f 16 Co 12k 2.53 .
3 V 4f 17 Co 12k 2.53 .
3 V 4f 18 Co 12k 6.16 .
3 V 4f 19 Co 12k 2.49 .
3 V 4f 20 Co 12k 4.70 .
3 V 4f 21 Co 12k 4.70 .
3 V 4f 22 Co 12k 2.49 .
3 V 4f 23 Co 12k 2.49 .
3 V 4f 24 Co 12k 4.70 .
4 V 4f 5 V 4f 6.72 .
4 V 4f 6 V 4f 3.59 .
4 V 4f 7 Co 6h 4.34 .
4 V 4f 8 Co 6h 4.34 .
4 V 4f 9 Co 6h 4.34 .
4 V 4f 10 Co 6h 2.45 .
4 V 4f 11 Co 6h 2.45 .
4 V 4f 12 Co 6h 2.45 .
4 V 4f 13 Co 12k 6.16 .
4 V 4f 14 Co 12k 2.53 .
4 V 4f 15 Co 12k 2.53 .
4 V 4f 16 Co 12k 6.16 .
4 V 4f 17 Co 12k 6.16 .
4 V 4f 18 Co 12k 2.53 .
4 V 4f 19 Co 12k 4.70 .
4 V 4f 20 Co 12k 2.49 .
4 V 4f 21 Co 12k 2.49 .
4 V 4f 22 Co 12k 4.70 .
4 V 4f 23 Co 12k 4.70 .
4 V 4f 24 Co 12k 2.49 .
5 V 4f 6 V 4f 3.91 .
5 V 4f 7 Co 6h 2.45 .
5 V 4f 8 Co 6h 2.45 .
5 V 4f 9 Co 6h 2.45 .
5 V 4f 10 Co 6h 4.34 .
5 V 4f 11 Co 6h 4.34 .
5 V 4f 12 Co 6h 4.34 .
5 V 4f 13 Co 12k 2.49 .
5 V 4f 14 Co 12k 4.70 .
5 V 4f 15 Co 12k 4.70 .
5 V 4f 16 Co 12k 2.49 .
5 V 4f 17 Co 12k 2.49 .
5 V 4f 18 Co 12k 4.70 .
5 V 4f 19 Co 12k 2.53 .
5 V 4f 20 Co 12k 6.16 .
5 V 4f 21 Co 12k 6.16 .
5 V 4f 22 Co 12k 2.53 .
5 V 4f 23 Co 12k 2.53 .
5 V 4f 24 Co 12k 6.16 .
6 V 4f 7 Co 6h 2.45 .
6 V 4f 8 Co 6h 2.45 .
6 V 4f 9 Co 6h 2.45 .
6 V 4f 10 Co 6h 4.34 .
6 V 4f 11 Co 6h 4.34 .
6 V 4f 12 Co 6h 4.34 .
6 V 4f 13 Co 12k 4.70 .
6 V 4f 14 Co 12k 2.49 .
6 V 4f 15 Co 12k 2.49 .
6 V 4f 16 Co 12k 4.70 .
6 V 4f 17 Co 12k 4.70 .
6 V 4f 18 Co 12k 2.49 .
6 V 4f 19 Co 12k 6.16 .
6 V 4f 20 Co 12k 2.53 .
6 V 4f 21 Co 12k 2.53 .
6 V 4f 22 Co 12k 6.16 .
6 V 4f 23 Co 12k 6.16 .
6 V 4f 24 Co 12k 2.53 .
7 Co 6h 8 Co 6h 2.42 .
7 Co 6h 9 Co 6h 2.42 .
7 Co 6h 10 Co 6h 6.07 .
7 Co 6h 11 Co 6h 6.56 .
7 Co 6h 12 Co 6h 6.56 .
7 Co 6h 13 Co 12k 3.49 .
7 Co 6h 14 Co 12k 2.48 .
7 Co 6h 15 Co 12k 2.48 .
7 Co 6h 16 Co 12k 2.48 .
7 Co 6h 17 Co 12k 2.48 .
7 Co 6h 18 Co 12k 3.49 .
7 Co 6h 19 Co 12k 4.94 .
7 Co 6h 20 Co 12k 4.29 .
7 Co 6h 21 Co 12k 4.29 .
7 Co 6h 22 Co 12k 4.29 .
7 Co 6h 23 Co 12k 4.29 .
7 Co 6h 24 Co 12k 4.94 .
8 Co 6h 9 Co 6h 2.42 .
8 Co 6h 10 Co 6h 6.56 .
8 Co 6h 11 Co 6h 6.07 .
8 Co 6h 12 Co 6h 6.56 .
8 Co 6h 13 Co 12k 2.48 .
8 Co 6h 14 Co 12k 3.49 .
8 Co 6h 15 Co 12k 2.48 .
8 Co 6h 16 Co 12k 2.48 .
8 Co 6h 17 Co 12k 3.49 .
8 Co 6h 18 Co 12k 2.48 .
8 Co 6h 19 Co 12k 4.29 .
8 Co 6h 20 Co 12k 4.94 .
8 Co 6h 21 Co 12k 4.29 .
8 Co 6h 22 Co 12k 4.29 .
8 Co 6h 23 Co 12k 4.94 .
8 Co 6h 24 Co 12k 4.29 .
9 Co 6h 10 Co 6h 6.56 .
9 Co 6h 11 Co 6h 6.56 .
9 Co 6h 12 Co 6h 6.07 .
9 Co 6h 13 Co 12k 2.48 .
9 Co 6h 14 Co 12k 2.48 .
9 Co 6h 15 Co 12k 3.49 .
9 Co 6h 16 Co 12k 3.49 .
9 Co 6h 17 Co 12k 2.48 .
9 Co 6h 18 Co 12k 2.48 .
9 Co 6h 19 Co 12k 4.29 .
9 Co 6h 20 Co 12k 4.29 .
9 Co 6h 21 Co 12k 4.94 .
9 Co 6h 22 Co 12k 4.94 .
9 Co 6h 23 Co 12k 4.29 .
9 Co 6h 24 Co 12k 4.29 .
10 Co 6h 11 Co 6h 2.42 .
10 Co 6h 12 Co 6h 2.42 .
10 Co 6h 13 Co 12k 4.94 .
10 Co 6h 14 Co 12k 4.29 .
10 Co 6h 15 Co 12k 4.29 .
10 Co 6h 16 Co 12k 4.29 .
10 Co 6h 17 Co 12k 4.29 .
10 Co 6h 18 Co 12k 4.94 .
10 Co 6h 19 Co 12k 3.49 .
10 Co 6h 20 Co 12k 2.48 .
10 Co 6h 21 Co 12k 2.48 .
10 Co 6h 22 Co 12k 2.48 .
10 Co 6h 23 Co 12k 2.48 .
10 Co 6h 24 Co 12k 3.49 .
11 Co 6h 12 Co 6h 2.42 .
11 Co 6h 13 Co 12k 4.29 .
11 Co 6h 14 Co 12k 4.94 .
11 Co 6h 15 Co 12k 4.29 .
11 Co 6h 16 Co 12k 4.29 .
11 Co 6h 17 Co 12k 4.94 .
11 Co 6h 18 Co 12k 4.29 .
11 Co 6h 19 Co 12k 2.48 .
11 Co 6h 20 Co 12k 3.49 .
11 Co 6h 21 Co 12k 2.48 .
11 Co 6h 22 Co 12k 2.48 .
11 Co 6h 23 Co 12k 3.49 .
11 Co 6h 24 Co 12k 2.48 .
12 Co 6h 13 Co 12k 4.29 .
12 Co 6h 14 Co 12k 4.29 .
12 Co 6h 15 Co 12k 4.94 .
12 Co 6h 16 Co 12k 4.94 .
12 Co 6h 17 Co 12k 4.29 .
12 Co 6h 18 Co 12k 4.29 .
12 Co 6h 19 Co 12k 2.48 .
12 Co 6h 20 Co 12k 2.48 .
12 Co 6h 21 Co 12k 3.49 .
12 Co 6h 22 Co 12k 3.49 .
12 Co 6h 23 Co 12k 2.48 .
12 Co 6h 24 Co 12k 2.48 .
13 Co 12k 14 Co 12k 4.76 .
13 Co 12k 15 Co 12k 4.76 .
13 Co 12k 16 Co 12k 2.48 .
13 Co 12k 17 Co 12k 2.48 .
13 Co 12k 18 Co 12k 4.06 .
13 Co 12k 19 Co 12k 3.50 .
13 Co 12k 20 Co 12k 6.24 .
13 Co 12k 21 Co 12k 6.24 .
13 Co 12k 22 Co 12k 2.47 .
13 Co 12k 23 Co 12k 2.47 .
13 Co 12k 24 Co 12k 6.71 .
14 Co 12k 15 Co 12k 2.48 .
14 Co 12k 16 Co 12k 4.76 .
14 Co 12k 17 Co 12k 4.06 .
14 Co 12k 18 Co 12k 2.48 .
14 Co 12k 19 Co 12k 6.24 .
14 Co 12k 20 Co 12k 3.50 .
14 Co 12k 21 Co 12k 2.47 .
14 Co 12k 22 Co 12k 6.24 .
14 Co 12k 23 Co 12k 6.71 .
14 Co 12k 24 Co 12k 2.47 .
15 Co 12k 16 Co 12k 4.06 .
15 Co 12k 17 Co 12k 4.76 .
15 Co 12k 18 Co 12k 2.48 .
15 Co 12k 19 Co 12k 6.24 .
15 Co 12k 20 Co 12k 2.47 .
15 Co 12k 21 Co 12k 3.50 .
15 Co 12k 22 Co 12k 6.71 .
15 Co 12k 23 Co 12k 6.24 .
15 Co 12k 24 Co 12k 2.47 .
16 Co 12k 17 Co 12k 2.48 .
16 Co 12k 18 Co 12k 4.76 .
16 Co 12k 19 Co 12k 2.47 .
16 Co 12k 20 Co 12k 6.24 .
16 Co 12k 21 Co 12k 6.71 .
16 Co 12k 22 Co 12k 3.50 .
16 Co 12k 23 Co 12k 2.47 .
16 Co 12k 24 Co 12k 6.24 .
17 Co 12k 18 Co 12k 4.76 .
17 Co 12k 19 Co 12k 2.47 .
17 Co 12k 20 Co 12k 6.71 .
17 Co 12k 21 Co 12k 6.24 .
17 Co 12k 22 Co 12k 2.47 .
17 Co 12k 23 Co 12k 3.50 .
17 Co 12k 24 Co 12k 6.24 .
18 Co 12k 19 Co 12k 6.71 .
18 Co 12k 20 Co 12k 2.47 .
18 Co 12k 21 Co 12k 2.47 .
18 Co 12k 22 Co 12k 6.24 .
18 Co 12k 23 Co 12k 6.24 .
18 Co 12k 24 Co 12k 3.50 .
19 Co 12k 20 Co 12k 4.76 .
19 Co 12k 21 Co 12k 4.76 .
19 Co 12k 22 Co 12k 2.48 .
19 Co 12k 23 Co 12k 2.48 .
19 Co 12k 24 Co 12k 4.06 .
20 Co 12k 21 Co 12k 2.48 .
20 Co 12k 22 Co 12k 4.76 .
20 Co 12k 23 Co 12k 4.06 .
20 Co 12k 24 Co 12k 2.48 .
21 Co 12k 22 Co 12k 4.06 .
21 Co 12k 23 Co 12k 4.76 .
21 Co 12k 24 Co 12k 2.48 .
22 Co 12k 23 Co 12k 2.48 .
22 Co 12k 24 Co 12k 4.76 .
23 Co 12k 24 Co 12k 4.76 .
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) = (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-542614
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: