Material:

VSiNi

ID:

MMD-3234

Explore database:

Compounds with the same formula: VSiNi (2 entries found)
Compounds with the same elements: V-Si-Ni (4 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

VSiNi

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)

7.3485

b (Å)

4.7718

c (Å)

8.1653

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

286.319

Density (g/cm3)

6.390

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-429.0 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: VSiNi

2 entries found

Compounds with the same elements: V-Si-Ni

4 entries found

Binary compounds in V-Si system

No entries found

Binary compounds in V-Ni system

7 entries found

Binary compounds in Si-Ni system

11 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 0.500000 0.167132 0.187299 0.00 . .
2 V 4c 0.500000 0.836682 0.322187 -0.00 . .
3 V 4c 0.500000 0.836682 0.677813 -0.00 . .
4 V 4c 0.500000 0.167132 0.812701 0.00 . .
5 V 4c 0.000000 0.667132 0.187299 0.00 . .
6 V 4c 0.000000 0.336682 0.322187 -0.00 . .
7 V 4c 0.000000 0.336682 0.677813 -0.00 . .
8 V 4c 0.000000 0.667132 0.812701 0.00 . .
9 Si 2a 0.500000 0.666278 0.000000 -0.00 . .
10 Si 2a 0.257952 0.086859 0.500000 0.00 . .
11 Si 4e 0.742048 0.086859 0.500000 0.00 . .
12 Si 4e 0.500000 0.329106 0.500000 0.00 . .
13 Si 4e 0.000000 0.166278 0.000000 -0.00 . .
14 Si 4e 0.757952 0.586859 0.500000 0.00 . .
15 Si 2b 0.242048 0.586859 0.500000 0.00 . .
16 Si 2b 0.000000 0.829106 0.500000 0.00 . .
17 Ni 4c 0.500000 0.503054 0.260283 -0.00 . .
18 Ni 4c 0.500000 0.503054 0.739717 -0.00 . .
19 Ni 4c 0.743707 0.908552 0.000000 0.00 . .
20 Ni 4c 0.256293 0.908552 0.000000 0.00 . .
21 Ni 4d 0.000000 0.003054 0.260283 -0.00 . .
22 Ni 4d 0.000000 0.003054 0.739717 -0.00 . .
23 Ni 4d 0.243707 0.408552 0.000000 0.00 . .
24 Ni 4d 0.756293 0.408552 0.000000 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 1.92 .
1 V 4c 3 V 4c 4.30 .
1 V 4c 4 V 4c 3.06 .
1 V 4c 5 V 4c 4.38 .
1 V 4c 6 V 4c 3.92 .
1 V 4c 7 V 4c 5.50 .
1 V 4c 8 V 4c 5.34 .
1 V 4c 9 Si 2a 2.83 .
1 V 4c 10 Si 2a 3.14 .
1 V 4c 11 Si 4e 3.14 .
1 V 4c 12 Si 4e 2.67 .
1 V 4c 13 Si 4e 3.98 .
1 V 4c 14 Si 4e 3.76 .
1 V 4c 15 Si 2b 3.76 .
1 V 4c 16 Si 2b 4.76 .
1 V 4c 17 Ni 4c 1.71 .
1 V 4c 18 Ni 4c 3.99 .
1 V 4c 19 Ni 4c 2.66 .
1 V 4c 20 Ni 4c 2.66 .
1 V 4c 21 Ni 4d 3.80 .
1 V 4c 22 Ni 4d 5.24 .
1 V 4c 23 Ni 4d 2.69 .
1 V 4c 24 Ni 4d 2.69 .
2 V 4c 3 V 4c 2.90 .
2 V 4c 4 V 4c 4.30 .
2 V 4c 5 V 4c 3.92 .
2 V 4c 6 V 4c 4.38 .
2 V 4c 7 V 4c 5.26 .
2 V 4c 8 V 4c 5.50 .
2 V 4c 9 Si 2a 2.75 .
2 V 4c 10 Si 2a 2.59 .
2 V 4c 11 Si 4e 2.59 .
2 V 4c 12 Si 4e 2.76 .
2 V 4c 13 Si 4e 4.78 .
2 V 4c 14 Si 4e 2.67 .
2 V 4c 15 Si 2b 2.67 .
2 V 4c 16 Si 2b 3.95 .
2 V 4c 17 Ni 4c 1.67 .
2 V 4c 18 Ni 4c 3.76 .
2 V 4c 19 Ni 4c 3.20 .
2 V 4c 20 Ni 4c 3.20 .
2 V 4c 21 Ni 4d 3.79 .
2 V 4c 22 Ni 4d 5.07 .
2 V 4c 23 Ni 4d 3.83 .
2 V 4c 24 Ni 4d 3.83 .
3 V 4c 4 V 4c 1.92 .
3 V 4c 5 V 4c 5.50 .
3 V 4c 6 V 4c 5.26 .
3 V 4c 7 V 4c 4.38 .
3 V 4c 8 V 4c 3.92 .
3 V 4c 9 Si 2a 2.75 .
3 V 4c 10 Si 2a 2.59 .
3 V 4c 11 Si 4e 2.59 .
3 V 4c 12 Si 4e 2.76 .
3 V 4c 13 Si 4e 4.78 .
3 V 4c 14 Si 4e 2.67 .
3 V 4c 15 Si 2b 2.67 .
3 V 4c 16 Si 2b 3.95 .
3 V 4c 17 Ni 4c 3.76 .
3 V 4c 18 Ni 4c 1.67 .
3 V 4c 19 Ni 4c 3.20 .
3 V 4c 20 Ni 4c 3.20 .
3 V 4c 21 Ni 4d 5.07 .
3 V 4c 22 Ni 4d 3.79 .
3 V 4c 23 Ni 4d 3.83 .
3 V 4c 24 Ni 4d 3.83 .
4 V 4c 5 V 4c 5.34 .
4 V 4c 6 V 4c 5.50 .
4 V 4c 7 V 4c 3.92 .
4 V 4c 8 V 4c 4.38 .
4 V 4c 9 Si 2a 2.83 .
4 V 4c 10 Si 2a 3.14 .
4 V 4c 11 Si 4e 3.14 .
4 V 4c 12 Si 4e 2.67 .
4 V 4c 13 Si 4e 3.98 .
4 V 4c 14 Si 4e 3.76 .
4 V 4c 15 Si 2b 3.76 .
4 V 4c 16 Si 2b 4.76 .
4 V 4c 17 Ni 4c 3.99 .
4 V 4c 18 Ni 4c 1.71 .
4 V 4c 19 Ni 4c 2.66 .
4 V 4c 20 Ni 4c 2.66 .
4 V 4c 21 Ni 4d 5.24 .
4 V 4c 22 Ni 4d 3.80 .
4 V 4c 23 Ni 4d 2.69 .
4 V 4c 24 Ni 4d 2.69 .
5 V 4c 6 V 4c 1.92 .
5 V 4c 7 V 4c 4.30 .
5 V 4c 8 V 4c 3.06 .
5 V 4c 9 Si 2a 3.98 .
5 V 4c 10 Si 2a 3.76 .
5 V 4c 11 Si 4e 3.76 .
5 V 4c 12 Si 4e 4.76 .
5 V 4c 13 Si 4e 2.83 .
5 V 4c 14 Si 4e 3.14 .
5 V 4c 15 Si 2b 3.14 .
5 V 4c 16 Si 2b 2.67 .
5 V 4c 17 Ni 4c 3.80 .
5 V 4c 18 Ni 4c 5.24 .
5 V 4c 19 Ni 4c 2.69 .
5 V 4c 20 Ni 4c 2.69 .
5 V 4c 21 Ni 4d 1.71 .
5 V 4c 22 Ni 4d 3.99 .
5 V 4c 23 Ni 4d 2.66 .
5 V 4c 24 Ni 4d 2.66 .
6 V 4c 7 V 4c 2.90 .
6 V 4c 8 V 4c 4.30 .
6 V 4c 9 Si 2a 4.78 .
6 V 4c 10 Si 2a 2.67 .
6 V 4c 11 Si 4e 2.67 .
6 V 4c 12 Si 4e 3.95 .
6 V 4c 13 Si 4e 2.75 .
6 V 4c 14 Si 4e 2.59 .
6 V 4c 15 Si 2b 2.59 .
6 V 4c 16 Si 2b 2.76 .
6 V 4c 17 Ni 4c 3.79 .
6 V 4c 18 Ni 4c 5.07 .
6 V 4c 19 Ni 4c 3.83 .
6 V 4c 20 Ni 4c 3.83 .
6 V 4c 21 Ni 4d 1.67 .
6 V 4c 22 Ni 4d 3.76 .
6 V 4c 23 Ni 4d 3.20 .
6 V 4c 24 Ni 4d 3.20 .
7 V 4c 8 V 4c 1.92 .
7 V 4c 9 Si 2a 4.78 .
7 V 4c 10 Si 2a 2.67 .
7 V 4c 11 Si 4e 2.67 .
7 V 4c 12 Si 4e 3.95 .
7 V 4c 13 Si 4e 2.75 .
7 V 4c 14 Si 4e 2.59 .
7 V 4c 15 Si 2b 2.59 .
7 V 4c 16 Si 2b 2.76 .
7 V 4c 17 Ni 4c 5.07 .
7 V 4c 18 Ni 4c 3.79 .
7 V 4c 19 Ni 4c 3.83 .
7 V 4c 20 Ni 4c 3.83 .
7 V 4c 21 Ni 4d 3.76 .
7 V 4c 22 Ni 4d 1.67 .
7 V 4c 23 Ni 4d 3.20 .
7 V 4c 24 Ni 4d 3.20 .
8 V 4c 9 Si 2a 3.98 .
8 V 4c 10 Si 2a 3.76 .
8 V 4c 11 Si 4e 3.76 .
8 V 4c 12 Si 4e 4.76 .
8 V 4c 13 Si 4e 2.83 .
8 V 4c 14 Si 4e 3.14 .
8 V 4c 15 Si 2b 3.14 .
8 V 4c 16 Si 2b 2.67 .
8 V 4c 17 Ni 4c 5.24 .
8 V 4c 18 Ni 4c 3.80 .
8 V 4c 19 Ni 4c 2.69 .
8 V 4c 20 Ni 4c 2.69 .
8 V 4c 21 Ni 4d 3.99 .
8 V 4c 22 Ni 4d 1.71 .
8 V 4c 23 Ni 4d 2.66 .
8 V 4c 24 Ni 4d 2.66 .
9 Si 2a 10 Si 2a 4.88 .
9 Si 2a 11 Si 4e 4.88 .
9 Si 2a 12 Si 4e 4.39 .
9 Si 2a 13 Si 4e 4.38 .
9 Si 2a 14 Si 4e 4.52 .
9 Si 2a 15 Si 2b 4.52 .
9 Si 2a 16 Si 2b 5.55 .
9 Si 2a 17 Ni 4c 2.26 .
9 Si 2a 18 Ni 4c 2.26 .
9 Si 2a 19 Ni 4c 2.13 .
9 Si 2a 20 Ni 4c 2.13 .
9 Si 2a 21 Ni 4d 4.54 .
9 Si 2a 22 Ni 4d 4.54 .
9 Si 2a 23 Ni 4d 2.25 .
9 Si 2a 24 Ni 4d 2.25 .
10 Si 2a 11 Si 4e 3.56 .
10 Si 2a 12 Si 4e 2.12 .
10 Si 2a 13 Si 4e 4.52 .
10 Si 2a 14 Si 4e 4.38 .
10 Si 2a 15 Si 2b 2.39 .
10 Si 2a 16 Si 2b 2.26 .
10 Si 2a 17 Ni 4c 3.31 .
10 Si 2a 18 Ni 4c 3.31 .
10 Si 2a 19 Ni 4c 5.49 .
10 Si 2a 20 Ni 4c 4.17 .
10 Si 2a 21 Ni 4d 2.75 .
10 Si 2a 22 Ni 4d 2.75 .
10 Si 2a 23 Ni 4d 4.36 .
10 Si 2a 24 Ni 4d 5.70 .
11 Si 4e 12 Si 4e 2.12 .
11 Si 4e 13 Si 4e 4.52 .
11 Si 4e 14 Si 4e 2.39 .
11 Si 4e 15 Si 2b 4.38 .
11 Si 4e 16 Si 2b 2.26 .
11 Si 4e 17 Ni 4c 3.31 .
11 Si 4e 18 Ni 4c 3.31 .
11 Si 4e 19 Ni 4c 4.17 .
11 Si 4e 20 Ni 4c 5.49 .
11 Si 4e 21 Ni 4d 2.75 .
11 Si 4e 22 Ni 4d 2.75 .
11 Si 4e 23 Ni 4d 5.70 .
11 Si 4e 24 Ni 4d 4.36 .
12 Si 4e 13 Si 4e 5.55 .
12 Si 4e 14 Si 4e 2.26 .
12 Si 4e 15 Si 2b 2.26 .
12 Si 4e 16 Si 2b 4.38 .
12 Si 4e 17 Ni 4c 2.13 .
12 Si 4e 18 Ni 4c 2.13 .
12 Si 4e 19 Ni 4c 4.89 .
12 Si 4e 20 Ni 4c 4.89 .
12 Si 4e 21 Ni 4d 4.44 .
12 Si 4e 22 Ni 4d 4.44 .
12 Si 4e 23 Ni 4d 4.51 .
12 Si 4e 24 Ni 4d 4.51 .
13 Si 4e 14 Si 4e 4.88 .
13 Si 4e 15 Si 2b 4.88 .
13 Si 4e 16 Si 2b 4.39 .
13 Si 4e 17 Ni 4c 4.54 .
13 Si 4e 18 Ni 4c 4.54 .
13 Si 4e 19 Ni 4c 2.25 .
13 Si 4e 20 Ni 4c 2.25 .
13 Si 4e 21 Ni 4d 2.26 .
13 Si 4e 22 Ni 4d 2.26 .
13 Si 4e 23 Ni 4d 2.13 .
13 Si 4e 24 Ni 4d 2.13 .
14 Si 4e 15 Si 2b 3.56 .
14 Si 4e 16 Si 2b 2.12 .
14 Si 4e 17 Ni 4c 2.75 .
14 Si 4e 18 Ni 4c 2.75 .
14 Si 4e 19 Ni 4c 4.36 .
14 Si 4e 20 Ni 4c 5.70 .
14 Si 4e 21 Ni 4d 3.31 .
14 Si 4e 22 Ni 4d 3.31 .
14 Si 4e 23 Ni 4d 5.49 .
14 Si 4e 24 Ni 4d 4.17 .
15 Si 2b 16 Si 2b 2.12 .
15 Si 2b 17 Ni 4c 2.75 .
15 Si 2b 18 Ni 4c 2.75 .
15 Si 2b 19 Ni 4c 5.70 .
15 Si 2b 20 Ni 4c 4.36 .
15 Si 2b 21 Ni 4d 3.31 .
15 Si 2b 22 Ni 4d 3.31 .
15 Si 2b 23 Ni 4d 4.17 .
15 Si 2b 24 Ni 4d 5.49 .
16 Si 2b 17 Ni 4c 4.44 .
16 Si 2b 18 Ni 4c 4.44 .
16 Si 2b 19 Ni 4c 4.51 .
16 Si 2b 20 Ni 4c 4.51 .
16 Si 2b 21 Ni 4d 2.13 .
16 Si 2b 22 Ni 4d 2.13 .
16 Si 2b 23 Ni 4d 4.89 .
16 Si 2b 24 Ni 4d 4.89 .
17 Ni 4c 18 Ni 4c 3.91 .
17 Ni 4c 19 Ni 4c 3.39 .
17 Ni 4c 20 Ni 4c 3.39 .
17 Ni 4c 21 Ni 4d 4.38 .
17 Ni 4c 22 Ni 4d 5.88 .
17 Ni 4c 23 Ni 4d 2.88 .
17 Ni 4c 24 Ni 4d 2.88 .
18 Ni 4c 19 Ni 4c 3.39 .
18 Ni 4c 20 Ni 4c 3.39 .
18 Ni 4c 21 Ni 4d 5.88 .
18 Ni 4c 22 Ni 4d 4.38 .
18 Ni 4c 23 Ni 4d 2.88 .
18 Ni 4c 24 Ni 4d 2.88 .
19 Ni 4c 20 Ni 4c 3.58 .
19 Ni 4c 21 Ni 4d 2.88 .
19 Ni 4c 22 Ni 4d 2.88 .
19 Ni 4c 23 Ni 4d 4.38 .
19 Ni 4c 24 Ni 4d 2.39 .
20 Ni 4c 21 Ni 4d 2.88 .
20 Ni 4c 22 Ni 4d 2.88 .
20 Ni 4c 23 Ni 4d 2.39 .
20 Ni 4c 24 Ni 4d 4.38 .
21 Ni 4d 22 Ni 4d 3.91 .
21 Ni 4d 23 Ni 4d 3.39 .
21 Ni 4d 24 Ni 4d 3.39 .
22 Ni 4d 23 Ni 4d 3.39 .
22 Ni 4d 24 Ni 4d 3.39 .
23 Ni 4d 24 Ni 4d 3.58 .
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-1216307
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