Material:

ZrVNi

ID:

MMD-3209

Explore database:

Compounds with the same formula: ZrVNi (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

orthorhombic

Space group number

38

Hermann-Mauguin

Amm2

Hall

A 2 -2

Point group

mm2

Structure data:

Normalized formula

ZrVNi

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)

8.3884

b (Å)

5.0789

c (Å)

8.6439

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

368.260

Density (g/cm3)

7.246

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-254.7 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: ZrVNi

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

Ferromagnetic

Total magnetic moment

0.02 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 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 Zr 4c 0.500000 0.825951 0.318590 -0.00 . .
2 Zr 4c 0.500000 0.162256 0.193655 -0.00 . .
3 Zr 4c 0.500000 0.162256 0.806345 -0.00 . .
4 Zr 4c 0.500000 0.825951 0.681410 -0.00 . .
5 Zr 4c 0.000000 0.325951 0.318590 -0.00 . .
6 Zr 4c 0.000000 0.662256 0.193655 -0.00 . .
7 Zr 4c 0.000000 0.662256 0.806345 -0.00 . .
8 Zr 4c 0.000000 0.325951 0.681410 -0.00 . .
9 V 2b 0.500000 0.344903 0.500000 0.00 . .
10 V 2b 0.254147 0.913284 0.000000 -0.00 . .
11 V 4d 0.745853 0.913284 0.000000 -0.00 . .
12 V 4d 0.500000 0.673538 0.000000 0.00 . .
13 V 4d 0.000000 0.844903 0.500000 0.00 . .
14 V 4d 0.754147 0.413284 0.000000 -0.00 . .
15 V 2a 0.245853 0.413284 0.000000 -0.00 . .
16 V 2a 0.000000 0.173538 0.000000 0.00 . .
17 Ni 4c 0.500000 0.497006 0.254817 0.00 . .
18 Ni 4c 0.500000 0.497006 0.745183 0.00 . .
19 Ni 4c 0.746594 0.092162 0.500000 0.00 . .
20 Ni 4c 0.253406 0.092162 0.500000 0.00 . .
21 Ni 4e 0.000000 0.997006 0.254817 0.00 . .
22 Ni 4e 0.000000 0.997006 0.745183 0.00 . .
23 Ni 4e 0.246594 0.592162 0.500000 0.00 . .
24 Ni 4e 0.753406 0.592162 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 Zr 4c 2 Zr 4c 2.02 .
1 Zr 4c 3 Zr 4c 4.55 .
1 Zr 4c 4 Zr 4c 3.14 .
1 Zr 4c 5 Zr 4c 4.90 .
1 Zr 4c 6 Zr 4c 4.41 .
1 Zr 4c 7 Zr 4c 6.00 .
1 Zr 4c 8 Zr 4c 5.82 .
1 Zr 4c 9 V 2b 2.90 .
1 Zr 4c 10 V 2b 3.47 .
1 Zr 4c 11 V 4d 3.47 .
1 Zr 4c 12 V 4d 2.86 .
1 Zr 4c 13 V 4d 4.48 .
1 Zr 4c 14 V 4d 4.06 .
1 Zr 4c 15 V 2a 4.06 .
1 Zr 4c 16 V 2a 5.32 .
1 Zr 4c 17 Ni 4c 1.76 .
1 Zr 4c 18 Ni 4c 4.05 .
1 Zr 4c 19 Ni 4c 2.93 .
1 Zr 4c 20 Ni 4c 2.93 .
1 Zr 4c 21 Ni 4e 4.32 .
1 Zr 4c 22 Ni 4e 5.65 .
1 Zr 4c 23 Ni 4e 2.90 .
1 Zr 4c 24 Ni 4e 2.90 .
2 Zr 4c 3 Zr 4c 3.35 .
2 Zr 4c 4 Zr 4c 4.55 .
2 Zr 4c 5 Zr 4c 4.41 .
2 Zr 4c 6 Zr 4c 4.90 .
2 Zr 4c 7 Zr 4c 5.94 .
2 Zr 4c 8 Zr 4c 6.00 .
2 Zr 4c 9 V 2b 2.81 .
2 Zr 4c 10 V 2b 2.94 .
2 Zr 4c 11 V 4d 2.94 .
2 Zr 4c 12 V 4d 2.99 .
2 Zr 4c 13 V 4d 5.22 .
2 Zr 4c 14 V 4d 3.00 .
2 Zr 4c 15 V 2a 3.00 .
2 Zr 4c 16 V 2a 4.52 .
2 Zr 4c 17 Ni 4c 1.78 .
2 Zr 4c 18 Ni 4c 4.23 .
2 Zr 4c 19 Ni 4c 3.38 .
2 Zr 4c 20 Ni 4c 3.38 .
2 Zr 4c 21 Ni 4e 4.31 .
2 Zr 4c 22 Ni 4e 5.77 .
2 Zr 4c 23 Ni 4e 4.04 .
2 Zr 4c 24 Ni 4e 4.04 .
3 Zr 4c 4 Zr 4c 2.02 .
3 Zr 4c 5 Zr 4c 6.00 .
3 Zr 4c 6 Zr 4c 5.94 .
3 Zr 4c 7 Zr 4c 4.90 .
3 Zr 4c 8 Zr 4c 4.41 .
3 Zr 4c 9 V 2b 2.81 .
3 Zr 4c 10 V 2b 2.94 .
3 Zr 4c 11 V 4d 2.94 .
3 Zr 4c 12 V 4d 2.99 .
3 Zr 4c 13 V 4d 5.22 .
3 Zr 4c 14 V 4d 3.00 .
3 Zr 4c 15 V 2a 3.00 .
3 Zr 4c 16 V 2a 4.52 .
3 Zr 4c 17 Ni 4c 4.23 .
3 Zr 4c 18 Ni 4c 1.78 .
3 Zr 4c 19 Ni 4c 3.38 .
3 Zr 4c 20 Ni 4c 3.38 .
3 Zr 4c 21 Ni 4e 5.77 .
3 Zr 4c 22 Ni 4e 4.31 .
3 Zr 4c 23 Ni 4e 4.04 .
3 Zr 4c 24 Ni 4e 4.04 .
4 Zr 4c 5 Zr 4c 5.82 .
4 Zr 4c 6 Zr 4c 6.00 .
4 Zr 4c 7 Zr 4c 4.41 .
4 Zr 4c 8 Zr 4c 4.90 .
4 Zr 4c 9 V 2b 2.90 .
4 Zr 4c 10 V 2b 3.47 .
4 Zr 4c 11 V 4d 3.47 .
4 Zr 4c 12 V 4d 2.86 .
4 Zr 4c 13 V 4d 4.48 .
4 Zr 4c 14 V 4d 4.06 .
4 Zr 4c 15 V 2a 4.06 .
4 Zr 4c 16 V 2a 5.32 .
4 Zr 4c 17 Ni 4c 4.05 .
4 Zr 4c 18 Ni 4c 1.76 .
4 Zr 4c 19 Ni 4c 2.93 .
4 Zr 4c 20 Ni 4c 2.93 .
4 Zr 4c 21 Ni 4e 5.65 .
4 Zr 4c 22 Ni 4e 4.32 .
4 Zr 4c 23 Ni 4e 2.90 .
4 Zr 4c 24 Ni 4e 2.90 .
5 Zr 4c 6 Zr 4c 2.02 .
5 Zr 4c 7 Zr 4c 4.55 .
5 Zr 4c 8 Zr 4c 3.14 .
5 Zr 4c 9 V 2b 4.48 .
5 Zr 4c 10 V 2b 4.06 .
5 Zr 4c 11 V 4d 4.06 .
5 Zr 4c 12 V 4d 5.32 .
5 Zr 4c 13 V 4d 2.90 .
5 Zr 4c 14 V 4d 3.47 .
5 Zr 4c 15 V 2a 3.47 .
5 Zr 4c 16 V 2a 2.86 .
5 Zr 4c 17 Ni 4c 4.32 .
5 Zr 4c 18 Ni 4c 5.65 .
5 Zr 4c 19 Ni 4c 2.90 .
5 Zr 4c 20 Ni 4c 2.90 .
5 Zr 4c 21 Ni 4e 1.76 .
5 Zr 4c 22 Ni 4e 4.05 .
5 Zr 4c 23 Ni 4e 2.93 .
5 Zr 4c 24 Ni 4e 2.93 .
6 Zr 4c 7 Zr 4c 3.35 .
6 Zr 4c 8 Zr 4c 4.55 .
6 Zr 4c 9 V 2b 5.22 .
6 Zr 4c 10 V 2b 3.00 .
6 Zr 4c 11 V 4d 3.00 .
6 Zr 4c 12 V 4d 4.52 .
6 Zr 4c 13 V 4d 2.81 .
6 Zr 4c 14 V 4d 2.94 .
6 Zr 4c 15 V 2a 2.94 .
6 Zr 4c 16 V 2a 2.99 .
6 Zr 4c 17 Ni 4c 4.31 .
6 Zr 4c 18 Ni 4c 5.77 .
6 Zr 4c 19 Ni 4c 4.04 .
6 Zr 4c 20 Ni 4c 4.04 .
6 Zr 4c 21 Ni 4e 1.78 .
6 Zr 4c 22 Ni 4e 4.23 .
6 Zr 4c 23 Ni 4e 3.38 .
6 Zr 4c 24 Ni 4e 3.38 .
7 Zr 4c 8 Zr 4c 2.02 .
7 Zr 4c 9 V 2b 5.22 .
7 Zr 4c 10 V 2b 3.00 .
7 Zr 4c 11 V 4d 3.00 .
7 Zr 4c 12 V 4d 4.52 .
7 Zr 4c 13 V 4d 2.81 .
7 Zr 4c 14 V 4d 2.94 .
7 Zr 4c 15 V 2a 2.94 .
7 Zr 4c 16 V 2a 2.99 .
7 Zr 4c 17 Ni 4c 5.77 .
7 Zr 4c 18 Ni 4c 4.31 .
7 Zr 4c 19 Ni 4c 4.04 .
7 Zr 4c 20 Ni 4c 4.04 .
7 Zr 4c 21 Ni 4e 4.23 .
7 Zr 4c 22 Ni 4e 1.78 .
7 Zr 4c 23 Ni 4e 3.38 .
7 Zr 4c 24 Ni 4e 3.38 .
8 Zr 4c 9 V 2b 4.48 .
8 Zr 4c 10 V 2b 4.06 .
8 Zr 4c 11 V 4d 4.06 .
8 Zr 4c 12 V 4d 5.32 .
8 Zr 4c 13 V 4d 2.90 .
8 Zr 4c 14 V 4d 3.47 .
8 Zr 4c 15 V 2a 3.47 .
8 Zr 4c 16 V 2a 2.86 .
8 Zr 4c 17 Ni 4c 5.65 .
8 Zr 4c 18 Ni 4c 4.32 .
8 Zr 4c 19 Ni 4c 2.90 .
8 Zr 4c 20 Ni 4c 2.90 .
8 Zr 4c 21 Ni 4e 4.05 .
8 Zr 4c 22 Ni 4e 1.76 .
8 Zr 4c 23 Ni 4e 2.93 .
8 Zr 4c 24 Ni 4e 2.93 .
9 V 2b 10 V 2b 5.27 .
9 V 2b 11 V 4d 5.27 .
9 V 2b 12 V 4d 4.63 .
9 V 2b 13 V 4d 4.90 .
9 V 2b 14 V 4d 4.83 .
9 V 2b 15 V 2a 4.83 .
9 V 2b 16 V 2a 6.09 .
9 V 2b 17 Ni 4c 2.26 .
9 V 2b 18 Ni 4c 2.26 .
9 V 2b 19 Ni 4c 2.43 .
9 V 2b 20 Ni 4c 2.43 .
9 V 2b 21 Ni 4e 5.02 .
9 V 2b 22 Ni 4e 5.02 .
9 V 2b 23 Ni 4e 2.47 .
9 V 2b 24 Ni 4e 2.47 .
10 V 2b 11 V 4d 4.12 .
10 V 2b 12 V 4d 2.39 .
10 V 2b 13 V 4d 4.83 .
10 V 2b 14 V 4d 4.90 .
10 V 2b 15 V 2a 2.54 .
10 V 2b 16 V 2a 2.51 .
10 V 2b 17 Ni 4c 3.68 .
10 V 2b 18 Ni 4c 3.68 .
10 V 2b 19 Ni 4c 6.05 .
10 V 2b 20 Ni 4c 4.42 .
10 V 2b 21 Ni 4e 3.09 .
10 V 2b 22 Ni 4e 3.09 .
10 V 2b 23 Ni 4e 4.62 .
10 V 2b 24 Ni 4e 6.24 .
11 V 4d 12 V 4d 2.39 .
11 V 4d 13 V 4d 4.83 .
11 V 4d 14 V 4d 2.54 .
11 V 4d 15 V 2a 4.90 .
11 V 4d 16 V 2a 2.51 .
11 V 4d 17 Ni 4c 3.68 .
11 V 4d 18 Ni 4c 3.68 .
11 V 4d 19 Ni 4c 4.42 .
11 V 4d 20 Ni 4c 6.05 .
11 V 4d 21 Ni 4e 3.09 .
11 V 4d 22 Ni 4e 3.09 .
11 V 4d 23 Ni 4e 6.24 .
11 V 4d 24 Ni 4e 4.62 .
12 V 4d 13 V 4d 6.09 .
12 V 4d 14 V 4d 2.51 .
12 V 4d 15 V 2a 2.51 .
12 V 4d 16 V 2a 4.90 .
12 V 4d 17 Ni 4c 2.38 .
12 V 4d 18 Ni 4c 2.38 .
12 V 4d 19 Ni 4c 5.24 .
12 V 4d 20 Ni 4c 5.24 .
12 V 4d 21 Ni 4e 5.01 .
12 V 4d 22 Ni 4e 5.01 .
12 V 4d 23 Ni 4e 4.83 .
12 V 4d 24 Ni 4e 4.83 .
13 V 4d 14 V 4d 5.27 .
13 V 4d 15 V 2a 5.27 .
13 V 4d 16 V 2a 4.63 .
13 V 4d 17 Ni 4c 5.02 .
13 V 4d 18 Ni 4c 5.02 .
13 V 4d 19 Ni 4c 2.47 .
13 V 4d 20 Ni 4c 2.47 .
13 V 4d 21 Ni 4e 2.26 .
13 V 4d 22 Ni 4e 2.26 .
13 V 4d 23 Ni 4e 2.43 .
13 V 4d 24 Ni 4e 2.43 .
14 V 4d 15 V 2a 4.12 .
14 V 4d 16 V 2a 2.39 .
14 V 4d 17 Ni 4c 3.09 .
14 V 4d 18 Ni 4c 3.09 .
14 V 4d 19 Ni 4c 4.62 .
14 V 4d 20 Ni 4c 6.24 .
14 V 4d 21 Ni 4e 3.68 .
14 V 4d 22 Ni 4e 3.68 .
14 V 4d 23 Ni 4e 6.05 .
14 V 4d 24 Ni 4e 4.42 .
15 V 2a 16 V 2a 2.39 .
15 V 2a 17 Ni 4c 3.09 .
15 V 2a 18 Ni 4c 3.09 .
15 V 2a 19 Ni 4c 6.24 .
15 V 2a 20 Ni 4c 4.62 .
15 V 2a 21 Ni 4e 3.68 .
15 V 2a 22 Ni 4e 3.68 .
15 V 2a 23 Ni 4e 4.42 .
15 V 2a 24 Ni 4e 6.05 .
16 V 2a 17 Ni 4c 5.01 .
16 V 2a 18 Ni 4c 5.01 .
16 V 2a 19 Ni 4c 4.83 .
16 V 2a 20 Ni 4c 4.83 .
16 V 2a 21 Ni 4e 2.38 .
16 V 2a 22 Ni 4e 2.38 .
16 V 2a 23 Ni 4e 5.24 .
16 V 2a 24 Ni 4e 5.24 .
17 Ni 4c 18 Ni 4c 4.24 .
17 Ni 4c 19 Ni 4c 3.61 .
17 Ni 4c 20 Ni 4c 3.61 .
17 Ni 4c 21 Ni 4e 4.90 .
17 Ni 4c 22 Ni 4e 6.48 .
17 Ni 4c 23 Ni 4e 3.04 .
17 Ni 4c 24 Ni 4e 3.04 .
18 Ni 4c 19 Ni 4c 3.61 .
18 Ni 4c 20 Ni 4c 3.61 .
18 Ni 4c 21 Ni 4e 6.48 .
18 Ni 4c 22 Ni 4e 4.90 .
18 Ni 4c 23 Ni 4e 3.04 .
18 Ni 4c 24 Ni 4e 3.04 .
19 Ni 4c 20 Ni 4c 4.14 .
19 Ni 4c 21 Ni 4e 3.04 .
19 Ni 4c 22 Ni 4e 3.04 .
19 Ni 4c 23 Ni 4e 4.90 .
19 Ni 4c 24 Ni 4e 2.54 .
20 Ni 4c 21 Ni 4e 3.04 .
20 Ni 4c 22 Ni 4e 3.04 .
20 Ni 4c 23 Ni 4e 2.54 .
20 Ni 4c 24 Ni 4e 4.90 .
21 Ni 4e 22 Ni 4e 4.24 .
21 Ni 4e 23 Ni 4e 3.61 .
21 Ni 4e 24 Ni 4e 3.61 .
22 Ni 4e 23 Ni 4e 3.61 .
22 Ni 4e 24 Ni 4e 3.61 .
23 Ni 4e 24 Ni 4e 4.14 .
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-1215279
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