Material:

VCoSi

ID:

MMD-1964

Explore database:

Compounds with the same formula: VCoSi (2 entries found)
Compounds with the same elements: V-Co-Si (3 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

62

Hermann-Mauguin

Pnma

Hall

-P 2ac 2n

Point group

mmm

Structure data:

Normalized formula

VCoSi

The number of formula units per unit cell

4

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)

5.9638

b (Å)

3.5526

c (Å)

6.8343

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

144.798

Density (g/cm3)

6.328

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-602.6 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: VCoSi

2 entries found

Compounds with the same elements: V-Co-Si

3 entries found

Binary compounds in V-Co system

7 entries found

Binary compounds in V-Si system

No entries found

Binary compounds in Co-Si system

17 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 0.750000 0.474995 0.678027 -0.00 . .
2 V 4c 0.250000 0.025005 0.178027 -0.00 . .
3 V 4c 0.750000 0.974995 0.821973 -0.00 . .
4 V 4c 0.250000 0.525005 0.321973 -0.00 . .
5 Co 4c 0.250000 0.642819 0.939067 0.00 . .
6 Co 4c 0.250000 0.142819 0.560933 0.00 . .
7 Co 4c 0.750000 0.857181 0.439067 0.00 . .
8 Co 4c 0.750000 0.357181 0.060933 0.00 . .
9 Si 4c 0.250000 0.766963 0.623785 0.00 . .
10 Si 4c 0.250000 0.266963 0.876215 0.00 . .
11 Si 4c 0.750000 0.233037 0.376215 0.00 . .
12 Si 4c 0.750000 0.733037 0.123785 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 4.81 .
1 V 4c 3 V 4c 2.03 .
1 V 4c 4 V 4c 3.85 .
1 V 4c 5 Co 4c 3.53 .
1 V 4c 6 Co 4c 3.31 .
1 V 4c 7 Co 4c 2.12 .
1 V 4c 8 Co 4c 2.65 .
1 V 4c 9 Si 4c 3.18 .
1 V 4c 10 Si 4c 3.36 .
1 V 4c 11 Si 4c 2.23 .
1 V 4c 12 Si 4c 3.18 .
2 V 4c 3 V 4c 3.85 .
2 V 4c 4 V 4c 2.03 .
2 V 4c 5 Co 4c 2.12 .
2 V 4c 6 Co 4c 2.65 .
2 V 4c 7 Co 4c 3.53 .
2 V 4c 8 Co 4c 3.31 .
2 V 4c 9 Si 4c 3.18 .
2 V 4c 10 Si 4c 2.23 .
2 V 4c 11 Si 4c 3.36 .
2 V 4c 12 Si 4c 3.18 .
3 V 4c 4 V 4c 4.81 .
3 V 4c 5 Co 4c 3.31 .
3 V 4c 6 Co 4c 3.53 .
3 V 4c 7 Co 4c 2.65 .
3 V 4c 8 Co 4c 2.12 .
3 V 4c 9 Si 4c 3.36 .
3 V 4c 10 Si 4c 3.18 .
3 V 4c 11 Si 4c 3.18 .
3 V 4c 12 Si 4c 2.23 .
4 V 4c 5 Co 4c 2.65 .
4 V 4c 6 Co 4c 2.12 .
4 V 4c 7 Co 4c 3.31 .
4 V 4c 8 Co 4c 3.53 .
4 V 4c 9 Si 4c 2.23 .
4 V 4c 10 Si 4c 3.18 .
4 V 4c 11 Si 4c 3.18 .
4 V 4c 12 Si 4c 3.36 .
5 Co 4c 6 Co 4c 3.14 .
5 Co 4c 7 Co 4c 4.60 .
5 Co 4c 8 Co 4c 3.26 .
5 Co 4c 9 Si 4c 2.20 .
5 Co 4c 10 Si 4c 1.40 .
5 Co 4c 11 Si 4c 4.47 .
5 Co 4c 12 Si 4c 3.25 .
6 Co 4c 7 Co 4c 3.26 .
6 Co 4c 8 Co 4c 4.60 .
6 Co 4c 9 Si 4c 1.40 .
6 Co 4c 10 Si 4c 2.20 .
6 Co 4c 11 Si 4c 3.25 .
6 Co 4c 12 Si 4c 4.47 .
7 Co 4c 8 Co 4c 3.14 .
7 Co 4c 9 Si 4c 3.25 .
7 Co 4c 10 Si 4c 4.47 .
7 Co 4c 11 Si 4c 1.40 .
7 Co 4c 12 Si 4c 2.20 .
8 Co 4c 9 Si 4c 4.47 .
8 Co 4c 10 Si 4c 3.25 .
8 Co 4c 11 Si 4c 2.20 .
8 Co 4c 12 Si 4c 1.40 .
9 Si 4c 10 Si 4c 2.48 .
9 Si 4c 11 Si 4c 3.81 .
9 Si 4c 12 Si 4c 4.54 .
10 Si 4c 11 Si 4c 4.54 .
10 Si 4c 12 Si 4c 3.81 .
11 Si 4c 12 Si 4c 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:


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-21371
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