Material:

VCoB3

ID:

MMD-1698

Explore database:

Compounds with the same formula: VCoB3 (1 entry found)
Compounds with the same elements: V-Co-B (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

orthorhombic

Space group number

63

Hermann-Mauguin

Cmcm

Hall

-C 2c 2

Point group

mmm

Structure data:

Normalized formula

VCoB3

The number of formula units per unit cell

4

The total number of atoms per unit cell

20

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

3.0122

b (Å)

17.4904

c (Å)

2.9792

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

156.955

Density (g/cm3)

6.022

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-622.9 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: VCoB3

1 entry found

Compounds with the same elements: V-Co-B

2 entries found

Binary compounds in V-Co system

7 entries found

Binary compounds in V-B system

No entries found

Binary compounds in Co-B system

6 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

non-magnetic

Total magnetic moment

0.00 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 V 4c 0.000000 0.074416 0.250000 0.00 . .
2 V 4c 0.500000 0.425584 0.750000 0.00 . .
3 V 4c 0.500000 0.574416 0.250000 0.00 . .
4 V 4c 0.000000 0.925584 0.750000 0.00 . .
5 Co 4c 0.500000 0.296160 0.250000 0.00 . .
6 Co 4c 0.000000 0.203840 0.750000 -0.00 . .
7 Co 4c 0.000000 0.796160 0.250000 -0.00 . .
8 Co 4c 0.500000 0.703840 0.750000 0.00 . .
9 B 4c 0.000000 0.375445 0.250000 0.00 . .
10 B 4c 0.500000 0.124555 0.750000 0.00 . .
11 B 4c 0.000000 0.474979 0.250000 -0.00 . .
12 B 4c 0.500000 0.025021 0.750000 -0.00 . .
13 B 4c 0.000000 0.320864 0.750000 -0.00 . .
14 B 4c 0.500000 0.179136 0.250000 -0.00 . .
15 B 4c 0.500000 0.875445 0.250000 0.00 . .
16 B 4c 0.000000 0.624555 0.750000 0.00 . .
17 B 4c 0.500000 0.974979 0.250000 -0.00 . .
18 B 4c 0.000000 0.525021 0.750000 -0.00 . .
19 B 4c 0.500000 0.820864 0.750000 -0.00 . .
20 B 4c 0.000000 0.679136 0.250000 -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 4c 2 V 4c 6.50 .
1 V 4c 3 V 4c 8.87 .
1 V 4c 4 V 4c 3.00 .
1 V 4c 5 Co 4c 4.16 .
1 V 4c 6 Co 4c 2.71 .
1 V 4c 7 Co 4c 4.87 .
1 V 4c 8 Co 4c 6.82 .
1 V 4c 9 B 4c 5.27 .
1 V 4c 10 B 4c 2.29 .
1 V 4c 11 B 4c 7.01 .
1 V 4c 12 B 4c 2.29 .
1 V 4c 13 B 4c 4.56 .
1 V 4c 14 B 4c 2.37 .
1 V 4c 15 B 4c 3.79 .
1 V 4c 16 B 4c 8.01 .
1 V 4c 17 B 4c 2.30 .
1 V 4c 18 B 4c 8.02 .
1 V 4c 19 B 4c 4.91 .
1 V 4c 20 B 4c 6.91 .
2 V 4c 3 V 4c 3.00 .
2 V 4c 4 V 4c 8.87 .
2 V 4c 5 Co 4c 2.71 .
2 V 4c 6 Co 4c 4.16 .
2 V 4c 7 Co 4c 6.82 .
2 V 4c 8 Co 4c 4.87 .
2 V 4c 9 B 4c 2.29 .
2 V 4c 10 B 4c 5.27 .
2 V 4c 11 B 4c 2.29 .
2 V 4c 12 B 4c 7.01 .
2 V 4c 13 B 4c 2.37 .
2 V 4c 14 B 4c 4.56 .
2 V 4c 15 B 4c 8.01 .
2 V 4c 16 B 4c 3.79 .
2 V 4c 17 B 4c 8.02 .
2 V 4c 18 B 4c 2.30 .
2 V 4c 19 B 4c 6.91 .
2 V 4c 20 B 4c 4.91 .
3 V 4c 4 V 4c 6.50 .
3 V 4c 5 Co 4c 4.87 .
3 V 4c 6 Co 4c 6.82 .
3 V 4c 7 Co 4c 4.16 .
3 V 4c 8 Co 4c 2.71 .
3 V 4c 9 B 4c 3.79 .
3 V 4c 10 B 4c 8.01 .
3 V 4c 11 B 4c 2.30 .
3 V 4c 12 B 4c 8.02 .
3 V 4c 13 B 4c 4.91 .
3 V 4c 14 B 4c 6.91 .
3 V 4c 15 B 4c 5.27 .
3 V 4c 16 B 4c 2.29 .
3 V 4c 17 B 4c 7.01 .
3 V 4c 18 B 4c 2.29 .
3 V 4c 19 B 4c 4.56 .
3 V 4c 20 B 4c 2.37 .
4 V 4c 5 Co 4c 6.82 .
4 V 4c 6 Co 4c 4.87 .
4 V 4c 7 Co 4c 2.71 .
4 V 4c 8 Co 4c 4.16 .
4 V 4c 9 B 4c 8.01 .
4 V 4c 10 B 4c 3.79 .
4 V 4c 11 B 4c 8.02 .
4 V 4c 12 B 4c 2.30 .
4 V 4c 13 B 4c 6.91 .
4 V 4c 14 B 4c 4.91 .
4 V 4c 15 B 4c 2.29 .
4 V 4c 16 B 4c 5.27 .
4 V 4c 17 B 4c 2.29 .
4 V 4c 18 B 4c 7.01 .
4 V 4c 19 B 4c 2.37 .
4 V 4c 20 B 4c 4.56 .
5 Co 4c 6 Co 4c 2.66 .
5 Co 4c 7 Co 4c 8.87 .
5 Co 4c 8 Co 4c 7.28 .
5 Co 4c 9 B 4c 2.05 .
5 Co 4c 10 B 4c 3.35 .
5 Co 4c 11 B 4c 3.47 .
5 Co 4c 12 B 4c 4.97 .
5 Co 4c 13 B 4c 2.16 .
5 Co 4c 14 B 4c 2.05 .
5 Co 4c 15 B 4c 7.36 .
5 Co 4c 16 B 4c 6.12 .
5 Co 4c 17 B 4c 5.62 .
5 Co 4c 18 B 4c 4.53 .
5 Co 4c 19 B 4c 8.45 .
5 Co 4c 20 B 4c 6.87 .
6 Co 4c 7 Co 4c 7.28 .
6 Co 4c 8 Co 4c 8.87 .
6 Co 4c 9 B 4c 3.35 .
6 Co 4c 10 B 4c 2.05 .
6 Co 4c 11 B 4c 4.97 .
6 Co 4c 12 B 4c 3.47 .
6 Co 4c 13 B 4c 2.05 .
6 Co 4c 14 B 4c 2.16 .
6 Co 4c 15 B 4c 6.12 .
6 Co 4c 16 B 4c 7.36 .
6 Co 4c 17 B 4c 4.53 .
6 Co 4c 18 B 4c 5.62 .
6 Co 4c 19 B 4c 6.87 .
6 Co 4c 20 B 4c 8.45 .
7 Co 4c 8 Co 4c 2.66 .
7 Co 4c 9 B 4c 7.36 .
7 Co 4c 10 B 4c 6.12 .
7 Co 4c 11 B 4c 5.62 .
7 Co 4c 12 B 4c 4.53 .
7 Co 4c 13 B 4c 8.45 .
7 Co 4c 14 B 4c 6.87 .
7 Co 4c 15 B 4c 2.05 .
7 Co 4c 16 B 4c 3.35 .
7 Co 4c 17 B 4c 3.47 .
7 Co 4c 18 B 4c 4.97 .
7 Co 4c 19 B 4c 2.16 .
7 Co 4c 20 B 4c 2.05 .
8 Co 4c 9 B 4c 6.12 .
8 Co 4c 10 B 4c 7.36 .
8 Co 4c 11 B 4c 4.53 .
8 Co 4c 12 B 4c 5.62 .
8 Co 4c 13 B 4c 6.87 .
8 Co 4c 14 B 4c 8.45 .
8 Co 4c 15 B 4c 3.35 .
8 Co 4c 16 B 4c 2.05 .
8 Co 4c 17 B 4c 4.97 .
8 Co 4c 18 B 4c 3.47 .
8 Co 4c 19 B 4c 2.05 .
8 Co 4c 20 B 4c 2.16 .
9 B 4c 10 B 4c 4.87 .
9 B 4c 11 B 4c 1.74 .
9 B 4c 12 B 4c 6.48 .
9 B 4c 13 B 4c 1.77 .
9 B 4c 14 B 4c 3.75 .
9 B 4c 15 B 4c 8.87 .
9 B 4c 16 B 4c 4.60 .
9 B 4c 17 B 4c 7.16 .
9 B 4c 18 B 4c 3.01 .
9 B 4c 19 B 4c 8.07 .
9 B 4c 20 B 4c 5.31 .
10 B 4c 11 B 4c 6.48 .
10 B 4c 12 B 4c 1.74 .
10 B 4c 13 B 4c 3.75 .
10 B 4c 14 B 4c 1.77 .
10 B 4c 15 B 4c 4.60 .
10 B 4c 16 B 4c 8.87 .
10 B 4c 17 B 4c 3.01 .
10 B 4c 18 B 4c 7.16 .
10 B 4c 19 B 4c 5.31 .
10 B 4c 20 B 4c 8.07 .
11 B 4c 12 B 4c 8.15 .
11 B 4c 13 B 4c 3.08 .
11 B 4c 14 B 4c 5.39 .
11 B 4c 15 B 4c 7.16 .
11 B 4c 16 B 4c 3.01 .
11 B 4c 17 B 4c 8.87 .
11 B 4c 18 B 4c 1.73 .
11 B 4c 19 B 4c 6.41 .
11 B 4c 20 B 4c 3.57 .
12 B 4c 13 B 4c 5.39 .
12 B 4c 14 B 4c 3.08 .
12 B 4c 15 B 4c 3.01 .
12 B 4c 16 B 4c 7.16 .
12 B 4c 17 B 4c 1.73 .
12 B 4c 18 B 4c 8.87 .
12 B 4c 19 B 4c 3.57 .
12 B 4c 20 B 4c 6.41 .
13 B 4c 14 B 4c 3.26 .
13 B 4c 15 B 4c 8.07 .
13 B 4c 16 B 4c 5.31 .
13 B 4c 17 B 4c 6.41 .
13 B 4c 18 B 4c 3.57 .
13 B 4c 19 B 4c 8.87 .
13 B 4c 20 B 4c 6.44 .
14 B 4c 15 B 4c 5.31 .
14 B 4c 16 B 4c 8.07 .
14 B 4c 17 B 4c 3.57 .
14 B 4c 18 B 4c 6.41 .
14 B 4c 19 B 4c 6.44 .
14 B 4c 20 B 4c 8.87 .
15 B 4c 16 B 4c 4.87 .
15 B 4c 17 B 4c 1.74 .
15 B 4c 18 B 4c 6.48 .
15 B 4c 19 B 4c 1.77 .
15 B 4c 20 B 4c 3.75 .
16 B 4c 17 B 4c 6.48 .
16 B 4c 18 B 4c 1.74 .
16 B 4c 19 B 4c 3.75 .
16 B 4c 20 B 4c 1.77 .
17 B 4c 18 B 4c 8.15 .
17 B 4c 19 B 4c 3.08 .
17 B 4c 20 B 4c 5.39 .
18 B 4c 19 B 4c 5.39 .
18 B 4c 20 B 4c 3.08 .
19 B 4c 20 B 4c 3.26 .
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-10057
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