Material:

NbVNi

ID:

MMD-3278

Explore database:

Compounds with the same formula: NbVNi (1 entry found)
Compounds with the same elements: Nb-V-Ni (1 entry 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

NbVNi

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)

8.0923

b (Å)

4.8989

c (Å)

8.4877

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

336.480

Density (g/cm3)

7.996

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-182.3 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: NbVNi

1 entry found

Compounds with the same elements: Nb-V-Ni

1 entry found

Binary compounds in Nb-V system

No entries found

Binary compounds in Nb-Ni system

12 entries found

Binary compounds in V-Ni system

7 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 Nb 4c 0.500000 0.175859 0.183517 -0.00 . .
2 Nb 4c 0.000000 0.340414 0.304588 -0.00 . .
3 Nb 4c 0.000000 0.340414 0.695412 -0.00 . .
4 Nb 4c 0.500000 0.175859 0.816483 -0.00 . .
5 Nb 4c 0.000000 0.675859 0.183517 -0.00 . .
6 Nb 4c 0.500000 0.840414 0.304588 -0.00 . .
7 Nb 4c 0.500000 0.840414 0.695412 -0.00 . .
8 Nb 4c 0.000000 0.675859 0.816483 -0.00 . .
9 V 2a 0.000000 0.157912 0.000000 0.00 . .
10 V 2a 0.253559 0.084854 0.500000 0.00 . .
11 V 4e 0.746441 0.084854 0.500000 0.00 . .
12 V 4e 0.500000 0.326923 0.500000 0.00 . .
13 V 4e 0.500000 0.657912 0.000000 0.00 . .
14 V 4e 0.753559 0.584854 0.500000 0.00 . .
15 V 2b 0.246441 0.584854 0.500000 0.00 . .
16 V 2b 0.000000 0.826923 0.500000 0.00 . .
17 Ni 4c 0.500000 0.499443 0.245066 -0.00 . .
18 Ni 4c 0.500000 0.499443 0.754934 -0.00 . .
19 Ni 4c 0.244652 0.407114 0.000000 -0.00 . .
20 Ni 4c 0.755348 0.407114 0.000000 -0.00 . .
21 Ni 4d 0.000000 0.999443 0.245066 -0.00 . .
22 Ni 4d 0.000000 0.999443 0.754934 -0.00 . .
23 Ni 4d 0.744652 0.907114 0.000000 -0.00 . .
24 Ni 4d 0.255348 0.907114 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 Nb 4c 2 Nb 4c 4.25 .
1 Nb 4c 3 Nb 4c 5.85 .
1 Nb 4c 4 Nb 4c 3.12 .
1 Nb 4c 5 Nb 4c 4.73 .
1 Nb 4c 6 Nb 4c 1.94 .
1 Nb 4c 7 Nb 4c 4.46 .
1 Nb 4c 8 Nb 4c 5.66 .
1 Nb 4c 9 V 2a 4.34 .
1 Nb 4c 10 V 2a 3.38 .
1 Nb 4c 11 V 4e 3.38 .
1 Nb 4c 12 V 4e 2.79 .
1 Nb 4c 13 V 4e 2.83 .
1 Nb 4c 14 V 4e 3.93 .
1 Nb 4c 15 V 2b 3.93 .
1 Nb 4c 16 V 2b 5.15 .
1 Nb 4c 17 Ni 4c 1.67 .
1 Nb 4c 18 Ni 4c 3.97 .
1 Nb 4c 19 Ni 4c 2.82 .
1 Nb 4c 20 Ni 4c 2.82 .
1 Nb 4c 21 Ni 4d 4.17 .
1 Nb 4c 22 Ni 4d 5.51 .
1 Nb 4c 23 Ni 4d 2.84 .
1 Nb 4c 24 Ni 4d 2.84 .
2 Nb 4c 3 Nb 4c 3.32 .
2 Nb 4c 4 Nb 4c 5.85 .
2 Nb 4c 5 Nb 4c 1.94 .
2 Nb 4c 6 Nb 4c 4.73 .
2 Nb 4c 7 Nb 4c 5.78 .
2 Nb 4c 8 Nb 4c 4.46 .
2 Nb 4c 9 V 2a 2.74 .
2 Nb 4c 10 V 2a 2.92 .
2 Nb 4c 11 V 4e 2.92 .
2 Nb 4c 12 V 4e 4.37 .
2 Nb 4c 13 V 4e 5.05 .
2 Nb 4c 14 V 4e 2.86 .
2 Nb 4c 15 V 2b 2.86 .
2 Nb 4c 16 V 2b 2.90 .
2 Nb 4c 17 Ni 4c 4.15 .
2 Nb 4c 18 Ni 4c 5.62 .
2 Nb 4c 19 Ni 4c 3.27 .
2 Nb 4c 20 Ni 4c 3.27 .
2 Nb 4c 21 Ni 4d 1.75 .
2 Nb 4c 22 Ni 4d 4.17 .
2 Nb 4c 23 Ni 4d 3.93 .
2 Nb 4c 24 Ni 4d 3.93 .
3 Nb 4c 4 Nb 4c 4.25 .
3 Nb 4c 5 Nb 4c 4.46 .
3 Nb 4c 6 Nb 4c 5.78 .
3 Nb 4c 7 Nb 4c 4.73 .
3 Nb 4c 8 Nb 4c 1.94 .
3 Nb 4c 9 V 2a 2.74 .
3 Nb 4c 10 V 2a 2.92 .
3 Nb 4c 11 V 4e 2.92 .
3 Nb 4c 12 V 4e 4.37 .
3 Nb 4c 13 V 4e 5.05 .
3 Nb 4c 14 V 4e 2.86 .
3 Nb 4c 15 V 2b 2.86 .
3 Nb 4c 16 V 2b 2.90 .
3 Nb 4c 17 Ni 4c 5.62 .
3 Nb 4c 18 Ni 4c 4.15 .
3 Nb 4c 19 Ni 4c 3.27 .
3 Nb 4c 20 Ni 4c 3.27 .
3 Nb 4c 21 Ni 4d 4.17 .
3 Nb 4c 22 Ni 4d 1.75 .
3 Nb 4c 23 Ni 4d 3.93 .
3 Nb 4c 24 Ni 4d 3.93 .
4 Nb 4c 5 Nb 4c 5.66 .
4 Nb 4c 6 Nb 4c 4.46 .
4 Nb 4c 7 Nb 4c 1.94 .
4 Nb 4c 8 Nb 4c 4.73 .
4 Nb 4c 9 V 2a 4.34 .
4 Nb 4c 10 V 2a 3.38 .
4 Nb 4c 11 V 4e 3.38 .
4 Nb 4c 12 V 4e 2.79 .
4 Nb 4c 13 V 4e 2.83 .
4 Nb 4c 14 V 4e 3.93 .
4 Nb 4c 15 V 2b 3.93 .
4 Nb 4c 16 V 2b 5.15 .
4 Nb 4c 17 Ni 4c 3.97 .
4 Nb 4c 18 Ni 4c 1.67 .
4 Nb 4c 19 Ni 4c 2.82 .
4 Nb 4c 20 Ni 4c 2.82 .
4 Nb 4c 21 Ni 4d 5.51 .
4 Nb 4c 22 Ni 4d 4.17 .
4 Nb 4c 23 Ni 4d 2.84 .
4 Nb 4c 24 Ni 4d 2.84 .
5 Nb 4c 6 Nb 4c 4.25 .
5 Nb 4c 7 Nb 4c 5.85 .
5 Nb 4c 8 Nb 4c 3.12 .
5 Nb 4c 9 V 2a 2.83 .
5 Nb 4c 10 V 2a 3.93 .
5 Nb 4c 11 V 4e 3.93 .
5 Nb 4c 12 V 4e 5.15 .
5 Nb 4c 13 V 4e 4.34 .
5 Nb 4c 14 V 4e 3.38 .
5 Nb 4c 15 V 2b 3.38 .
5 Nb 4c 16 V 2b 2.79 .
5 Nb 4c 17 Ni 4c 4.17 .
5 Nb 4c 18 Ni 4c 5.51 .
5 Nb 4c 19 Ni 4c 2.84 .
5 Nb 4c 20 Ni 4c 2.84 .
5 Nb 4c 21 Ni 4d 1.67 .
5 Nb 4c 22 Ni 4d 3.97 .
5 Nb 4c 23 Ni 4d 2.82 .
5 Nb 4c 24 Ni 4d 2.82 .
6 Nb 4c 7 Nb 4c 3.32 .
6 Nb 4c 8 Nb 4c 5.85 .
6 Nb 4c 9 V 2a 5.05 .
6 Nb 4c 10 V 2a 2.86 .
6 Nb 4c 11 V 4e 2.86 .
6 Nb 4c 12 V 4e 2.90 .
6 Nb 4c 13 V 4e 2.74 .
6 Nb 4c 14 V 4e 2.92 .
6 Nb 4c 15 V 2b 2.92 .
6 Nb 4c 16 V 2b 4.37 .
6 Nb 4c 17 Ni 4c 1.75 .
6 Nb 4c 18 Ni 4c 4.17 .
6 Nb 4c 19 Ni 4c 3.93 .
6 Nb 4c 20 Ni 4c 3.93 .
6 Nb 4c 21 Ni 4d 4.15 .
6 Nb 4c 22 Ni 4d 5.62 .
6 Nb 4c 23 Ni 4d 3.27 .
6 Nb 4c 24 Ni 4d 3.27 .
7 Nb 4c 8 Nb 4c 4.25 .
7 Nb 4c 9 V 2a 5.05 .
7 Nb 4c 10 V 2a 2.86 .
7 Nb 4c 11 V 4e 2.86 .
7 Nb 4c 12 V 4e 2.90 .
7 Nb 4c 13 V 4e 2.74 .
7 Nb 4c 14 V 4e 2.92 .
7 Nb 4c 15 V 2b 2.92 .
7 Nb 4c 16 V 2b 4.37 .
7 Nb 4c 17 Ni 4c 4.17 .
7 Nb 4c 18 Ni 4c 1.75 .
7 Nb 4c 19 Ni 4c 3.93 .
7 Nb 4c 20 Ni 4c 3.93 .
7 Nb 4c 21 Ni 4d 5.62 .
7 Nb 4c 22 Ni 4d 4.15 .
7 Nb 4c 23 Ni 4d 3.27 .
7 Nb 4c 24 Ni 4d 3.27 .
8 Nb 4c 9 V 2a 2.83 .
8 Nb 4c 10 V 2a 3.93 .
8 Nb 4c 11 V 4e 3.93 .
8 Nb 4c 12 V 4e 5.15 .
8 Nb 4c 13 V 4e 4.34 .
8 Nb 4c 14 V 4e 3.38 .
8 Nb 4c 15 V 2b 3.38 .
8 Nb 4c 16 V 2b 2.79 .
8 Nb 4c 17 Ni 4c 5.51 .
8 Nb 4c 18 Ni 4c 4.17 .
8 Nb 4c 19 Ni 4c 2.84 .
8 Nb 4c 20 Ni 4c 2.84 .
8 Nb 4c 21 Ni 4d 3.97 .
8 Nb 4c 22 Ni 4d 1.67 .
8 Nb 4c 23 Ni 4d 2.82 .
8 Nb 4c 24 Ni 4d 2.82 .
9 V 2a 10 V 2a 4.73 .
9 V 2a 11 V 4e 4.73 .
9 V 2a 12 V 4e 5.92 .
9 V 2a 13 V 4e 4.73 .
9 V 2a 14 V 4e 5.13 .
9 V 2a 15 V 2b 5.13 .
9 V 2a 16 V 2b 4.54 .
9 V 2a 17 Ni 4c 4.85 .
9 V 2a 18 Ni 4c 4.85 .
9 V 2a 19 Ni 4c 2.33 .
9 V 2a 20 Ni 4c 2.33 .
9 V 2a 21 Ni 4d 2.22 .
9 V 2a 22 Ni 4d 2.22 .
9 V 2a 23 Ni 4d 2.40 .
9 V 2a 24 Ni 4d 2.40 .
10 V 2a 11 V 4e 3.99 .
10 V 2a 12 V 4e 2.32 .
10 V 2a 13 V 4e 5.13 .
10 V 2a 14 V 4e 4.73 .
10 V 2a 15 V 2b 2.45 .
10 V 2a 16 V 2b 2.41 .
10 V 2a 17 Ni 4c 3.58 .
10 V 2a 18 Ni 4c 3.58 .
10 V 2a 19 Ni 4c 4.53 .
10 V 2a 20 Ni 4c 6.06 .
10 V 2a 21 Ni 4d 3.01 .
10 V 2a 22 Ni 4d 3.01 .
10 V 2a 23 Ni 4d 5.88 .
10 V 2a 24 Ni 4d 4.33 .
11 V 4e 12 V 4e 2.32 .
11 V 4e 13 V 4e 5.13 .
11 V 4e 14 V 4e 2.45 .
11 V 4e 15 V 2b 4.73 .
11 V 4e 16 V 2b 2.41 .
11 V 4e 17 Ni 4c 3.58 .
11 V 4e 18 Ni 4c 3.58 .
11 V 4e 19 Ni 4c 6.06 .
11 V 4e 20 Ni 4c 4.53 .
11 V 4e 21 Ni 4d 3.01 .
11 V 4e 22 Ni 4d 3.01 .
11 V 4e 23 Ni 4d 4.33 .
11 V 4e 24 Ni 4d 5.88 .
12 V 4e 13 V 4e 4.54 .
12 V 4e 14 V 4e 2.41 .
12 V 4e 15 V 2b 2.41 .
12 V 4e 16 V 2b 4.73 .
12 V 4e 17 Ni 4c 2.32 .
12 V 4e 18 Ni 4c 2.32 .
12 V 4e 19 Ni 4c 4.74 .
12 V 4e 20 Ni 4c 4.74 .
12 V 4e 21 Ni 4d 4.86 .
12 V 4e 22 Ni 4d 4.86 .
12 V 4e 23 Ni 4d 5.11 .
12 V 4e 24 Ni 4d 5.11 .
13 V 4e 14 V 4e 4.73 .
13 V 4e 15 V 2b 4.73 .
13 V 4e 16 V 2b 5.92 .
13 V 4e 17 Ni 4c 2.22 .
13 V 4e 18 Ni 4c 2.22 .
13 V 4e 19 Ni 4c 2.40 .
13 V 4e 20 Ni 4c 2.40 .
13 V 4e 21 Ni 4d 4.85 .
13 V 4e 22 Ni 4d 4.85 .
13 V 4e 23 Ni 4d 2.33 .
13 V 4e 24 Ni 4d 2.33 .
14 V 4e 15 V 2b 3.99 .
14 V 4e 16 V 2b 2.32 .
14 V 4e 17 Ni 4c 3.01 .
14 V 4e 18 Ni 4c 3.01 .
14 V 4e 19 Ni 4c 5.88 .
14 V 4e 20 Ni 4c 4.33 .
14 V 4e 21 Ni 4d 3.58 .
14 V 4e 22 Ni 4d 3.58 .
14 V 4e 23 Ni 4d 4.53 .
14 V 4e 24 Ni 4d 6.06 .
15 V 2b 16 V 2b 2.32 .
15 V 2b 17 Ni 4c 3.01 .
15 V 2b 18 Ni 4c 3.01 .
15 V 2b 19 Ni 4c 4.33 .
15 V 2b 20 Ni 4c 5.88 .
15 V 2b 21 Ni 4d 3.58 .
15 V 2b 22 Ni 4d 3.58 .
15 V 2b 23 Ni 4d 6.06 .
15 V 2b 24 Ni 4d 4.53 .
16 V 2b 17 Ni 4c 4.86 .
16 V 2b 18 Ni 4c 4.86 .
16 V 2b 19 Ni 4c 5.11 .
16 V 2b 20 Ni 4c 5.11 .
16 V 2b 21 Ni 4d 2.32 .
16 V 2b 22 Ni 4d 2.32 .
16 V 2b 23 Ni 4d 4.74 .
16 V 2b 24 Ni 4d 4.74 .
17 Ni 4c 18 Ni 4c 4.16 .
17 Ni 4c 19 Ni 4c 2.97 .
17 Ni 4c 20 Ni 4c 2.97 .
17 Ni 4c 21 Ni 4d 4.73 .
17 Ni 4c 22 Ni 4d 6.30 .
17 Ni 4c 23 Ni 4d 3.50 .
17 Ni 4c 24 Ni 4d 3.50 .
18 Ni 4c 19 Ni 4c 2.97 .
18 Ni 4c 20 Ni 4c 2.97 .
18 Ni 4c 21 Ni 4d 6.30 .
18 Ni 4c 22 Ni 4d 4.73 .
18 Ni 4c 23 Ni 4d 3.50 .
18 Ni 4c 24 Ni 4d 3.50 .
19 Ni 4c 20 Ni 4c 3.96 .
19 Ni 4c 21 Ni 4d 3.50 .
19 Ni 4c 22 Ni 4d 3.50 .
19 Ni 4c 23 Ni 4d 4.73 .
19 Ni 4c 24 Ni 4d 2.45 .
20 Ni 4c 21 Ni 4d 3.50 .
20 Ni 4c 22 Ni 4d 3.50 .
20 Ni 4c 23 Ni 4d 2.45 .
20 Ni 4c 24 Ni 4d 4.73 .
21 Ni 4d 22 Ni 4d 4.16 .
21 Ni 4d 23 Ni 4d 2.97 .
21 Ni 4d 24 Ni 4d 2.97 .
22 Ni 4d 23 Ni 4d 2.97 .
22 Ni 4d 24 Ni 4d 2.97 .
23 Ni 4d 24 Ni 4d 3.96 .
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-1220599
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