Material:

VCoSi

ID:

MMD-1848

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

38

Hermann-Mauguin

Amm2

Hall

A 2 -2

Point group

mm2

Structure data:

Normalized formula

VCoSi

The number of formula units per unit cell

8

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

7

Structure search

MP

Lattice parameters:

a (Å)

7.3469

b (Å)

4.7638

c (Å)

8.0753

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

282.632

Density (g/cm3)

6.484

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-412.7 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: 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

Ferromagnetic

Total magnetic moment

0.65 μB/cell

Averaged magnetic moment

0.03 μB/atom

Magnetic polarization, Js = μ0Ms

0.03 T (= 23.9 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 4c 0.500000 0.166692 0.185477 0.03 . .
2 V 4c 0.500000 0.835033 0.319382 0.01 . .
3 V 4c 0.500000 0.835033 0.680618 0.01 . .
4 V 4c 0.500000 0.166692 0.814523 0.03 . .
5 V 4c 0.000000 0.666667 0.185477 0.03 . .
6 V 4c 0.000000 0.335033 0.319382 0.01 . .
7 V 4c 0.000000 0.335033 0.680618 0.01 . .
8 V 4c 0.000000 0.666667 0.814523 0.03 . .
9 Co 4c 0.500000 0.502021 0.258456 0.02 . .
10 Co 4c 0.500000 0.502021 0.741544 0.02 . .
11 Co 4c 0.744097 0.911502 0.000000 0.09 . .
12 Co 4c 0.255903 0.911502 0.000000 0.09 . .
13 Co 4d 0.000000 0.002021 0.258456 0.02 . .
14 Co 4d 0.000000 0.002021 0.741544 0.02 . .
15 Co 4d 0.244097 0.411502 0.000000 0.09 . .
16 Co 4d 0.755903 0.411502 0.000000 0.09 . .
17 Si 2a 0.500000 0.668126 0.000000 -0.00 . .
18 Si 2a 0.256101 0.085284 0.500000 -0.00 . .
19 Si 4e 0.743899 0.085284 0.500000 -0.00 . .
20 Si 4e 0.500000 0.330353 0.500000 -0.00 . .
21 Si 4e 0.000000 0.168126 0.000000 -0.00 . .
22 Si 4e 0.756101 0.585284 0.500000 -0.00 . .
23 Si 2b 0.243899 0.585284 0.500000 -0.00 . .
24 Si 2b 0.000000 0.830353 0.500000 -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 1.91 .
1 V 4c 3 V 4c 4.30 .
1 V 4c 4 V 4c 3.00 .
1 V 4c 5 V 4c 4.38 .
1 V 4c 6 V 4c 3.91 .
1 V 4c 7 V 4c 5.49 .
1 V 4c 8 V 4c 5.30 .
1 V 4c 9 Co 4c 1.70 .
1 V 4c 10 Co 4c 3.92 .
1 V 4c 11 Co 4c 2.63 .
1 V 4c 12 Co 4c 2.63 .
1 V 4c 13 Co 4d 3.80 .
1 V 4c 14 Co 4d 5.19 .
1 V 4c 15 Co 4d 2.67 .
1 V 4c 16 Co 4d 2.67 .
1 V 4c 17 Si 2a 2.81 .
1 V 4c 18 Si 2a 3.13 .
1 V 4c 19 Si 4e 3.13 .
1 V 4c 20 Si 4e 2.66 .
1 V 4c 21 Si 4e 3.97 .
1 V 4c 22 Si 4e 3.74 .
1 V 4c 23 Si 2b 3.74 .
1 V 4c 24 Si 2b 4.74 .
2 V 4c 3 V 4c 2.92 .
2 V 4c 4 V 4c 4.30 .
2 V 4c 5 V 4c 3.91 .
2 V 4c 6 V 4c 4.38 .
2 V 4c 7 V 4c 5.26 .
2 V 4c 8 V 4c 5.49 .
2 V 4c 9 Co 4c 1.66 .
2 V 4c 10 Co 4c 3.76 .
2 V 4c 11 Co 4c 3.16 .
2 V 4c 12 Co 4c 3.16 .
2 V 4c 13 Co 4d 3.79 .
2 V 4c 14 Co 4d 5.07 .
2 V 4c 15 Co 4d 3.78 .
2 V 4c 16 Co 4d 3.78 .
2 V 4c 17 Si 2a 2.70 .
2 V 4c 18 Si 2a 2.60 .
2 V 4c 19 Si 4e 2.60 .
2 V 4c 20 Si 4e 2.77 .
2 V 4c 21 Si 4e 4.76 .
2 V 4c 22 Si 4e 2.66 .
2 V 4c 23 Si 2b 2.66 .
2 V 4c 24 Si 2b 3.95 .
3 V 4c 4 V 4c 1.91 .
3 V 4c 5 V 4c 5.49 .
3 V 4c 6 V 4c 5.26 .
3 V 4c 7 V 4c 4.38 .
3 V 4c 8 V 4c 3.91 .
3 V 4c 9 Co 4c 3.76 .
3 V 4c 10 Co 4c 1.66 .
3 V 4c 11 Co 4c 3.16 .
3 V 4c 12 Co 4c 3.16 .
3 V 4c 13 Co 4d 5.07 .
3 V 4c 14 Co 4d 3.79 .
3 V 4c 15 Co 4d 3.78 .
3 V 4c 16 Co 4d 3.78 .
3 V 4c 17 Si 2a 2.70 .
3 V 4c 18 Si 2a 2.60 .
3 V 4c 19 Si 4e 2.60 .
3 V 4c 20 Si 4e 2.77 .
3 V 4c 21 Si 4e 4.76 .
3 V 4c 22 Si 4e 2.66 .
3 V 4c 23 Si 2b 2.66 .
3 V 4c 24 Si 2b 3.95 .
4 V 4c 5 V 4c 5.30 .
4 V 4c 6 V 4c 5.49 .
4 V 4c 7 V 4c 3.91 .
4 V 4c 8 V 4c 4.38 .
4 V 4c 9 Co 4c 3.92 .
4 V 4c 10 Co 4c 1.70 .
4 V 4c 11 Co 4c 2.63 .
4 V 4c 12 Co 4c 2.63 .
4 V 4c 13 Co 4d 5.19 .
4 V 4c 14 Co 4d 3.80 .
4 V 4c 15 Co 4d 2.67 .
4 V 4c 16 Co 4d 2.67 .
4 V 4c 17 Si 2a 2.81 .
4 V 4c 18 Si 2a 3.13 .
4 V 4c 19 Si 4e 3.13 .
4 V 4c 20 Si 4e 2.66 .
4 V 4c 21 Si 4e 3.97 .
4 V 4c 22 Si 4e 3.74 .
4 V 4c 23 Si 2b 3.74 .
4 V 4c 24 Si 2b 4.74 .
5 V 4c 6 V 4c 1.91 .
5 V 4c 7 V 4c 4.30 .
5 V 4c 8 V 4c 3.00 .
5 V 4c 9 Co 4c 3.80 .
5 V 4c 10 Co 4c 5.19 .
5 V 4c 11 Co 4c 2.67 .
5 V 4c 12 Co 4c 2.67 .
5 V 4c 13 Co 4d 1.70 .
5 V 4c 14 Co 4d 3.92 .
5 V 4c 15 Co 4d 2.63 .
5 V 4c 16 Co 4d 2.63 .
5 V 4c 17 Si 2a 3.97 .
5 V 4c 18 Si 2a 3.74 .
5 V 4c 19 Si 4e 3.74 .
5 V 4c 20 Si 4e 4.74 .
5 V 4c 21 Si 4e 2.81 .
5 V 4c 22 Si 4e 3.13 .
5 V 4c 23 Si 2b 3.13 .
5 V 4c 24 Si 2b 2.66 .
6 V 4c 7 V 4c 2.92 .
6 V 4c 8 V 4c 4.30 .
6 V 4c 9 Co 4c 3.79 .
6 V 4c 10 Co 4c 5.07 .
6 V 4c 11 Co 4c 3.78 .
6 V 4c 12 Co 4c 3.78 .
6 V 4c 13 Co 4d 1.66 .
6 V 4c 14 Co 4d 3.76 .
6 V 4c 15 Co 4d 3.16 .
6 V 4c 16 Co 4d 3.16 .
6 V 4c 17 Si 2a 4.76 .
6 V 4c 18 Si 2a 2.66 .
6 V 4c 19 Si 4e 2.66 .
6 V 4c 20 Si 4e 3.95 .
6 V 4c 21 Si 4e 2.70 .
6 V 4c 22 Si 4e 2.60 .
6 V 4c 23 Si 2b 2.60 .
6 V 4c 24 Si 2b 2.77 .
7 V 4c 8 V 4c 1.91 .
7 V 4c 9 Co 4c 5.07 .
7 V 4c 10 Co 4c 3.79 .
7 V 4c 11 Co 4c 3.78 .
7 V 4c 12 Co 4c 3.78 .
7 V 4c 13 Co 4d 3.76 .
7 V 4c 14 Co 4d 1.66 .
7 V 4c 15 Co 4d 3.16 .
7 V 4c 16 Co 4d 3.16 .
7 V 4c 17 Si 2a 4.76 .
7 V 4c 18 Si 2a 2.66 .
7 V 4c 19 Si 4e 2.66 .
7 V 4c 20 Si 4e 3.95 .
7 V 4c 21 Si 4e 2.70 .
7 V 4c 22 Si 4e 2.60 .
7 V 4c 23 Si 2b 2.60 .
7 V 4c 24 Si 2b 2.77 .
8 V 4c 9 Co 4c 5.19 .
8 V 4c 10 Co 4c 3.80 .
8 V 4c 11 Co 4c 2.67 .
8 V 4c 12 Co 4c 2.67 .
8 V 4c 13 Co 4d 3.92 .
8 V 4c 14 Co 4d 1.70 .
8 V 4c 15 Co 4d 2.63 .
8 V 4c 16 Co 4d 2.63 .
8 V 4c 17 Si 2a 3.97 .
8 V 4c 18 Si 2a 3.74 .
8 V 4c 19 Si 4e 3.74 .
8 V 4c 20 Si 4e 4.74 .
8 V 4c 21 Si 4e 2.81 .
8 V 4c 22 Si 4e 3.13 .
8 V 4c 23 Si 2b 3.13 .
8 V 4c 24 Si 2b 2.66 .
9 Co 4c 10 Co 4c 3.90 .
9 Co 4c 11 Co 4c 3.37 .
9 Co 4c 12 Co 4c 3.37 .
9 Co 4c 13 Co 4d 4.38 .
9 Co 4c 14 Co 4d 5.86 .
9 Co 4c 15 Co 4d 2.84 .
9 Co 4c 16 Co 4d 2.84 .
9 Co 4c 17 Si 2a 2.23 .
9 Co 4c 18 Si 2a 3.31 .
9 Co 4c 19 Si 4e 3.31 .
9 Co 4c 20 Si 4e 2.12 .
9 Co 4c 21 Si 4e 4.51 .
9 Co 4c 22 Si 4e 2.74 .
9 Co 4c 23 Si 2b 2.74 .
9 Co 4c 24 Si 2b 4.44 .
10 Co 4c 11 Co 4c 3.37 .
10 Co 4c 12 Co 4c 3.37 .
10 Co 4c 13 Co 4d 5.86 .
10 Co 4c 14 Co 4d 4.38 .
10 Co 4c 15 Co 4d 2.84 .
10 Co 4c 16 Co 4d 2.84 .
10 Co 4c 17 Si 2a 2.23 .
10 Co 4c 18 Si 2a 3.31 .
10 Co 4c 19 Si 4e 3.31 .
10 Co 4c 20 Si 4e 2.12 .
10 Co 4c 21 Si 4e 4.51 .
10 Co 4c 22 Si 4e 2.74 .
10 Co 4c 23 Si 2b 2.74 .
10 Co 4c 24 Si 2b 4.44 .
11 Co 4c 12 Co 4c 3.59 .
11 Co 4c 13 Co 4d 2.84 .
11 Co 4c 14 Co 4d 2.84 .
11 Co 4c 15 Co 4d 4.38 .
11 Co 4c 16 Co 4d 2.38 .
11 Co 4c 17 Si 2a 2.14 .
11 Co 4c 18 Si 2a 5.46 .
11 Co 4c 19 Si 4e 4.12 .
11 Co 4c 20 Si 4e 4.85 .
11 Co 4c 21 Si 4e 2.24 .
11 Co 4c 22 Si 4e 4.33 .
11 Co 4c 23 Si 2b 5.67 .
11 Co 4c 24 Si 2b 4.47 .
12 Co 4c 13 Co 4d 2.84 .
12 Co 4c 14 Co 4d 2.84 .
12 Co 4c 15 Co 4d 2.38 .
12 Co 4c 16 Co 4d 4.38 .
12 Co 4c 17 Si 2a 2.14 .
12 Co 4c 18 Si 2a 4.12 .
12 Co 4c 19 Si 4e 5.46 .
12 Co 4c 20 Si 4e 4.85 .
12 Co 4c 21 Si 4e 2.24 .
12 Co 4c 22 Si 4e 5.67 .
12 Co 4c 23 Si 2b 4.33 .
12 Co 4c 24 Si 2b 4.47 .
13 Co 4d 14 Co 4d 3.90 .
13 Co 4d 15 Co 4d 3.37 .
13 Co 4d 16 Co 4d 3.37 .
13 Co 4d 17 Si 2a 4.51 .
13 Co 4d 18 Si 2a 2.74 .
13 Co 4d 19 Si 4e 2.74 .
13 Co 4d 20 Si 4e 4.44 .
13 Co 4d 21 Si 4e 2.23 .
13 Co 4d 22 Si 4e 3.31 .
13 Co 4d 23 Si 2b 3.31 .
13 Co 4d 24 Si 2b 2.12 .
14 Co 4d 15 Co 4d 3.37 .
14 Co 4d 16 Co 4d 3.37 .
14 Co 4d 17 Si 2a 4.51 .
14 Co 4d 18 Si 2a 2.74 .
14 Co 4d 19 Si 4e 2.74 .
14 Co 4d 20 Si 4e 4.44 .
14 Co 4d 21 Si 4e 2.23 .
14 Co 4d 22 Si 4e 3.31 .
14 Co 4d 23 Si 2b 3.31 .
14 Co 4d 24 Si 2b 2.12 .
15 Co 4d 16 Co 4d 3.59 .
15 Co 4d 17 Si 2a 2.24 .
15 Co 4d 18 Si 2a 4.33 .
15 Co 4d 19 Si 4e 5.67 .
15 Co 4d 20 Si 4e 4.47 .
15 Co 4d 21 Si 4e 2.14 .
15 Co 4d 22 Si 4e 5.46 .
15 Co 4d 23 Si 2b 4.12 .
15 Co 4d 24 Si 2b 4.85 .
16 Co 4d 17 Si 2a 2.24 .
16 Co 4d 18 Si 2a 5.67 .
16 Co 4d 19 Si 4e 4.33 .
16 Co 4d 20 Si 4e 4.47 .
16 Co 4d 21 Si 4e 2.14 .
16 Co 4d 22 Si 4e 4.12 .
16 Co 4d 23 Si 2b 5.46 .
16 Co 4d 24 Si 2b 4.85 .
17 Si 2a 18 Si 2a 4.84 .
17 Si 2a 19 Si 4e 4.84 .
17 Si 2a 20 Si 4e 4.35 .
17 Si 2a 21 Si 4e 4.38 .
17 Si 2a 22 Si 4e 4.47 .
17 Si 2a 23 Si 2b 4.47 .
17 Si 2a 24 Si 2b 5.51 .
18 Si 2a 19 Si 4e 3.58 .
18 Si 2a 20 Si 4e 2.14 .
18 Si 2a 21 Si 4e 4.47 .
18 Si 2a 22 Si 4e 4.38 .
18 Si 2a 23 Si 2b 2.38 .
18 Si 2a 24 Si 2b 2.24 .
19 Si 4e 20 Si 4e 2.14 .
19 Si 4e 21 Si 4e 4.47 .
19 Si 4e 22 Si 4e 2.38 .
19 Si 4e 23 Si 2b 4.38 .
19 Si 4e 24 Si 2b 2.24 .
20 Si 4e 21 Si 4e 5.51 .
20 Si 4e 22 Si 4e 2.24 .
20 Si 4e 23 Si 2b 2.24 .
20 Si 4e 24 Si 2b 4.38 .
21 Si 4e 22 Si 4e 4.84 .
21 Si 4e 23 Si 2b 4.84 .
21 Si 4e 24 Si 2b 4.35 .
22 Si 4e 23 Si 2b 3.58 .
22 Si 4e 24 Si 2b 2.14 .
23 Si 2b 24 Si 2b 2.14 .
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-1216425
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