Material:

Zr2VNi3

ID:

MMD-3219

Explore database:

Compounds with the same formula: Zr2VNi3 (1 entry found)
Compounds with the same elements: Zr-V-Ni (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

trigonal

Space group number

166

Hermann-Mauguin

R-3m

Hall

-R 3 2"

Point group

-3m

Structure data:

Normalized formula

Zr2VNi3

The number of formula units per unit cell

3

The total number of atoms per unit cell

18

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

5.0296

b (Å)

5.0296

c (Å)

11.9716

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

262.271

Density (g/cm3)

7.778

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-333.9 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: Zr2VNi3

1 entry found

Compounds with the same elements: Zr-V-Ni

3 entries found

Binary compounds in Zr-V system

No entries found

Binary compounds in Zr-Ni system

13 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 Zr 6c 0.666667 0.333333 0.963129 -0.00 . .
2 Zr 6c 0.666667 0.333333 0.703538 -0.00 . .
3 Zr 6c 0.333333 0.666667 0.296462 -0.00 . .
4 Zr 6c 0.333333 0.666667 0.036871 -0.00 . .
5 Zr 6c 0.000000 0.000000 0.629796 -0.00 . .
6 Zr 6c 0.000000 0.000000 0.370204 -0.00 . .
7 V 3a 0.666667 0.333333 0.333333 -0.00 . .
8 V 3a 0.333333 0.666667 0.666667 -0.00 . .
9 V 3a 0.000000 0.000000 0.000000 -0.00 . .
10 Ni 9d 0.333333 0.166667 0.166667 -0.00 . .
11 Ni 9d 0.833333 0.166667 0.166667 -0.00 . .
12 Ni 9d 0.833333 0.666667 0.166667 -0.00 . .
13 Ni 9d -0.000000 0.500000 0.500000 -0.00 . .
14 Ni 9d 0.500000 0.500000 0.500000 -0.00 . .
15 Ni 9d 0.500000 0.000000 0.500000 -0.00 . .
16 Ni 9d 0.666667 0.833333 0.833333 -0.00 . .
17 Ni 9d 0.166667 0.833333 0.833333 -0.00 . .
18 Ni 9d 0.166667 0.333333 0.833333 -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 Zr 6c 2 Zr 6c 3.11 .
1 Zr 6c 3 Zr 6c 4.94 .
1 Zr 6c 4 Zr 6c 3.04 .
1 Zr 6c 5 Zr 6c 4.94 .
1 Zr 6c 6 Zr 6c 5.67 .
1 Zr 6c 7 V 3a 4.43 .
1 Zr 6c 8 V 3a 4.59 .
1 Zr 6c 9 V 3a 2.94 .
1 Zr 6c 10 Ni 9d 2.84 .
1 Zr 6c 11 Ni 9d 2.84 .
1 Zr 6c 12 Ni 9d 2.84 .
1 Zr 6c 13 Ni 9d 5.73 .
1 Zr 6c 14 Ni 9d 5.73 .
1 Zr 6c 15 Ni 9d 5.73 .
1 Zr 6c 16 Ni 9d 2.96 .
1 Zr 6c 17 Ni 9d 2.96 .
1 Zr 6c 18 Ni 9d 2.96 .
2 Zr 6c 3 Zr 6c 5.67 .
2 Zr 6c 4 Zr 6c 4.94 .
2 Zr 6c 5 Zr 6c 3.04 .
2 Zr 6c 6 Zr 6c 4.94 .
2 Zr 6c 7 V 3a 4.43 .
2 Zr 6c 8 V 3a 2.94 .
2 Zr 6c 9 V 3a 4.59 .
2 Zr 6c 10 Ni 9d 5.73 .
2 Zr 6c 11 Ni 9d 5.73 .
2 Zr 6c 12 Ni 9d 5.73 .
2 Zr 6c 13 Ni 9d 2.84 .
2 Zr 6c 14 Ni 9d 2.84 .
2 Zr 6c 15 Ni 9d 2.84 .
2 Zr 6c 16 Ni 9d 2.96 .
2 Zr 6c 17 Ni 9d 2.96 .
2 Zr 6c 18 Ni 9d 2.96 .
3 Zr 6c 4 Zr 6c 3.11 .
3 Zr 6c 5 Zr 6c 4.94 .
3 Zr 6c 6 Zr 6c 3.04 .
3 Zr 6c 7 V 3a 2.94 .
3 Zr 6c 8 V 3a 4.43 .
3 Zr 6c 9 V 3a 4.59 .
3 Zr 6c 10 Ni 9d 2.96 .
3 Zr 6c 11 Ni 9d 2.96 .
3 Zr 6c 12 Ni 9d 2.96 .
3 Zr 6c 13 Ni 9d 2.84 .
3 Zr 6c 14 Ni 9d 2.84 .
3 Zr 6c 15 Ni 9d 2.84 .
3 Zr 6c 16 Ni 9d 5.73 .
3 Zr 6c 17 Ni 9d 5.73 .
3 Zr 6c 18 Ni 9d 5.73 .
4 Zr 6c 5 Zr 6c 5.67 .
4 Zr 6c 6 Zr 6c 4.94 .
4 Zr 6c 7 V 3a 4.59 .
4 Zr 6c 8 V 3a 4.43 .
4 Zr 6c 9 V 3a 2.94 .
4 Zr 6c 10 Ni 9d 2.96 .
4 Zr 6c 11 Ni 9d 2.96 .
4 Zr 6c 12 Ni 9d 2.96 .
4 Zr 6c 13 Ni 9d 5.73 .
4 Zr 6c 14 Ni 9d 5.73 .
4 Zr 6c 15 Ni 9d 5.73 .
4 Zr 6c 16 Ni 9d 2.84 .
4 Zr 6c 17 Ni 9d 2.84 .
4 Zr 6c 18 Ni 9d 2.84 .
5 Zr 6c 6 Zr 6c 3.11 .
5 Zr 6c 7 V 3a 4.59 .
5 Zr 6c 8 V 3a 2.94 .
5 Zr 6c 9 V 3a 4.43 .
5 Zr 6c 10 Ni 9d 5.73 .
5 Zr 6c 11 Ni 9d 5.73 .
5 Zr 6c 12 Ni 9d 5.73 .
5 Zr 6c 13 Ni 9d 2.96 .
5 Zr 6c 14 Ni 9d 2.96 .
5 Zr 6c 15 Ni 9d 2.96 .
5 Zr 6c 16 Ni 9d 2.84 .
5 Zr 6c 17 Ni 9d 2.84 .
5 Zr 6c 18 Ni 9d 2.84 .
6 Zr 6c 7 V 3a 2.94 .
6 Zr 6c 8 V 3a 4.59 .
6 Zr 6c 9 V 3a 4.43 .
6 Zr 6c 10 Ni 9d 2.84 .
6 Zr 6c 11 Ni 9d 2.84 .
6 Zr 6c 12 Ni 9d 2.84 .
6 Zr 6c 13 Ni 9d 2.96 .
6 Zr 6c 14 Ni 9d 2.96 .
6 Zr 6c 15 Ni 9d 2.96 .
6 Zr 6c 16 Ni 9d 5.73 .
6 Zr 6c 17 Ni 9d 5.73 .
6 Zr 6c 18 Ni 9d 5.73 .
7 V 3a 8 V 3a 4.94 .
7 V 3a 9 V 3a 4.94 .
7 V 3a 10 Ni 9d 2.47 .
7 V 3a 11 Ni 9d 2.47 .
7 V 3a 12 Ni 9d 2.47 .
7 V 3a 13 Ni 9d 2.47 .
7 V 3a 14 Ni 9d 2.47 .
7 V 3a 15 Ni 9d 2.47 .
7 V 3a 16 Ni 9d 6.49 .
7 V 3a 17 Ni 9d 6.49 .
7 V 3a 18 Ni 9d 6.49 .
8 V 3a 9 V 3a 4.94 .
8 V 3a 10 Ni 9d 6.49 .
8 V 3a 11 Ni 9d 6.49 .
8 V 3a 12 Ni 9d 6.49 .
8 V 3a 13 Ni 9d 2.47 .
8 V 3a 14 Ni 9d 2.47 .
8 V 3a 15 Ni 9d 2.47 .
8 V 3a 16 Ni 9d 2.47 .
8 V 3a 17 Ni 9d 2.47 .
8 V 3a 18 Ni 9d 2.47 .
9 V 3a 10 Ni 9d 2.47 .
9 V 3a 11 Ni 9d 2.47 .
9 V 3a 12 Ni 9d 2.47 .
9 V 3a 13 Ni 9d 6.49 .
9 V 3a 14 Ni 9d 6.49 .
9 V 3a 15 Ni 9d 6.49 .
9 V 3a 16 Ni 9d 2.47 .
9 V 3a 17 Ni 9d 2.47 .
9 V 3a 18 Ni 9d 2.47 .
10 Ni 9d 11 Ni 9d 2.51 .
10 Ni 9d 12 Ni 9d 2.51 .
10 Ni 9d 13 Ni 9d 4.94 .
10 Ni 9d 14 Ni 9d 4.25 .
10 Ni 9d 15 Ni 9d 4.25 .
10 Ni 9d 16 Ni 9d 4.94 .
10 Ni 9d 17 Ni 9d 4.25 .
10 Ni 9d 18 Ni 9d 4.25 .
11 Ni 9d 12 Ni 9d 2.51 .
11 Ni 9d 13 Ni 9d 4.25 .
11 Ni 9d 14 Ni 9d 4.94 .
11 Ni 9d 15 Ni 9d 4.25 .
11 Ni 9d 16 Ni 9d 4.25 .
11 Ni 9d 17 Ni 9d 4.94 .
11 Ni 9d 18 Ni 9d 4.25 .
12 Ni 9d 13 Ni 9d 4.25 .
12 Ni 9d 14 Ni 9d 4.25 .
12 Ni 9d 15 Ni 9d 4.94 .
12 Ni 9d 16 Ni 9d 4.25 .
12 Ni 9d 17 Ni 9d 4.25 .
12 Ni 9d 18 Ni 9d 4.94 .
13 Ni 9d 14 Ni 9d 2.51 .
13 Ni 9d 15 Ni 9d 2.51 .
13 Ni 9d 16 Ni 9d 4.94 .
13 Ni 9d 17 Ni 9d 4.25 .
13 Ni 9d 18 Ni 9d 4.25 .
14 Ni 9d 15 Ni 9d 2.51 .
14 Ni 9d 16 Ni 9d 4.25 .
14 Ni 9d 17 Ni 9d 4.94 .
14 Ni 9d 18 Ni 9d 4.25 .
15 Ni 9d 16 Ni 9d 4.25 .
15 Ni 9d 17 Ni 9d 4.25 .
15 Ni 9d 18 Ni 9d 4.94 .
16 Ni 9d 17 Ni 9d 2.51 .
16 Ni 9d 18 Ni 9d 2.51 .
17 Ni 9d 18 Ni 9d 2.51 .
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-1215561
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