Material:

Zr3(VNi2)2

ID:

MMD-3228

Explore database:

Compounds with the same formula: Zr3(VNi2)2 (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

triclinic

Space group number

2

Hermann-Mauguin

P-1

Hall

-P 1

Point group

-1

Structure data:

Normalized formula

Zr3(VNi2)2

The number of formula units per unit cell

2

The total number of atoms per unit cell

18

The number of inequivalent sites per unit cell

11

Structure search

MP

Lattice parameters:

a (Å)

4.9303

b (Å)

5.0119

c (Å)

12.4548

α (deg.)

89.354

β (deg.)

88.771

γ (deg.)

61.771

Volume (Å3)

271.093

Density (g/cm3)

7.477

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-307.6 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: Zr3(VNi2)2

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 2i 0.344067 0.338643 0.788137 0.00 . .
2 Zr 2i 0.994185 0.006061 0.126260 0.00 . .
3 Zr 2i 0.674123 0.674170 0.457195 0.00 . .
4 Zr 2i 0.325877 0.325830 0.542805 0.00 . .
5 Zr 2i 0.005815 0.993939 0.873740 0.00 . .
6 Zr 2i 0.655933 0.661357 0.211863 0.00 . .
7 V 1e 0.500000 0.500000 -0.000000 -0.00 . .
8 V 2i 0.167652 0.166043 0.333942 0.00 . .
9 V 2i 0.832348 0.833957 0.666058 0.00 . .
10 V 1c -0.000000 0.500000 -0.000000 0.01 . .
11 Ni 2i 0.669161 0.167071 0.335920 0.00 . .
12 Ni 2i 0.330839 0.832929 0.664080 0.00 . .
13 Ni 2i 0.332402 0.330205 0.168003 0.00 . .
14 Ni 2i 0.000000 0.000000 0.500000 0.00 . .
15 Ni 1b 0.667598 0.669795 0.831997 0.00 . .
16 Ni 1d 0.500000 0.000000 0.000000 0.00 . .
17 Ni 2i 0.169983 0.665447 0.334037 0.00 . .
18 Ni 2i 0.830017 0.334553 0.665963 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 2i 2 Zr 2i 5.07 .
1 Zr 2i 3 Zr 2i 4.96 .
1 Zr 2i 4 Zr 2i 3.06 .
1 Zr 2i 5 Zr 2i 3.08 .
1 Zr 2i 6 Zr 2i 5.98 .
1 Zr 2i 7 V 1e 2.99 .
1 Zr 2i 8 V 2i 5.88 .
1 Zr 2i 9 V 2i 2.95 .
1 Zr 2i 10 V 1c 3.01 .
1 Zr 2i 11 Ni 2i 5.78 .
1 Zr 2i 12 Ni 2i 2.88 .
1 Zr 2i 13 Ni 2i 4.73 .
1 Zr 2i 14 Ni 2i 4.55 .
1 Zr 2i 15 Ni 1b 2.86 .
1 Zr 2i 16 Ni 1d 3.03 .
1 Zr 2i 17 Ni 2i 5.84 .
1 Zr 2i 18 Ni 2i 2.80 .
2 Zr 2i 3 Zr 2i 4.93 .
2 Zr 2i 4 Zr 2i 5.90 .
2 Zr 2i 5 Zr 2i 3.15 .
2 Zr 2i 6 Zr 2i 3.08 .
2 Zr 2i 7 V 1e 2.98 .
2 Zr 2i 8 V 2i 2.98 .
2 Zr 2i 9 V 2i 5.93 .
2 Zr 2i 10 V 1c 2.93 .
2 Zr 2i 11 Ni 2i 2.95 .
2 Zr 2i 12 Ni 2i 5.91 .
2 Zr 2i 13 Ni 2i 2.88 .
2 Zr 2i 14 Ni 2i 4.66 .
2 Zr 2i 15 Ni 1b 4.65 .
2 Zr 2i 16 Ni 1d 2.91 .
2 Zr 2i 17 Ni 2i 2.99 .
2 Zr 2i 18 Ni 2i 5.91 .
3 Zr 2i 4 Zr 2i 3.05 .
3 Zr 2i 5 Zr 2i 5.90 .
3 Zr 2i 6 Zr 2i 3.06 .
3 Zr 2i 7 V 1e 5.91 .
3 Zr 2i 8 V 2i 2.97 .
3 Zr 2i 9 V 2i 2.96 .
3 Zr 2i 10 V 1c 5.84 .
3 Zr 2i 11 Ni 2i 2.87 .
3 Zr 2i 12 Ni 2i 2.95 .
3 Zr 2i 13 Ni 2i 4.56 .
3 Zr 2i 14 Ni 2i 2.84 .
3 Zr 2i 15 Ni 1b 4.67 .
3 Zr 2i 16 Ni 1d 5.87 .
3 Zr 2i 17 Ni 2i 2.84 .
3 Zr 2i 18 Ni 2i 3.00 .
4 Zr 2i 5 Zr 2i 4.93 .
4 Zr 2i 6 Zr 2i 4.96 .
4 Zr 2i 7 V 1e 5.91 .
4 Zr 2i 8 V 2i 2.96 .
4 Zr 2i 9 V 2i 2.97 .
4 Zr 2i 10 V 1c 5.84 .
4 Zr 2i 11 Ni 2i 2.95 .
4 Zr 2i 12 Ni 2i 2.87 .
4 Zr 2i 13 Ni 2i 4.67 .
4 Zr 2i 14 Ni 2i 2.84 .
4 Zr 2i 15 Ni 1b 4.56 .
4 Zr 2i 16 Ni 1d 5.87 .
4 Zr 2i 17 Ni 2i 3.00 .
4 Zr 2i 18 Ni 2i 2.84 .
5 Zr 2i 6 Zr 2i 5.07 .
5 Zr 2i 7 V 1e 2.98 .
5 Zr 2i 8 V 2i 5.93 .
5 Zr 2i 9 V 2i 2.98 .
5 Zr 2i 10 V 1c 2.93 .
5 Zr 2i 11 Ni 2i 5.91 .
5 Zr 2i 12 Ni 2i 2.95 .
5 Zr 2i 13 Ni 2i 4.65 .
5 Zr 2i 14 Ni 2i 4.66 .
5 Zr 2i 15 Ni 1b 2.88 .
5 Zr 2i 16 Ni 1d 2.91 .
5 Zr 2i 17 Ni 2i 5.91 .
5 Zr 2i 18 Ni 2i 2.99 .
6 Zr 2i 7 V 1e 2.99 .
6 Zr 2i 8 V 2i 2.95 .
6 Zr 2i 9 V 2i 5.88 .
6 Zr 2i 10 V 1c 3.01 .
6 Zr 2i 11 Ni 2i 2.88 .
6 Zr 2i 12 Ni 2i 5.78 .
6 Zr 2i 13 Ni 2i 2.86 .
6 Zr 2i 14 Ni 2i 4.55 .
6 Zr 2i 15 Ni 1b 4.73 .
6 Zr 2i 16 Ni 1d 3.03 .
6 Zr 2i 17 Ni 2i 2.80 .
6 Zr 2i 18 Ni 2i 5.84 .
7 V 1e 8 V 2i 4.99 .
7 V 1e 9 V 2i 4.99 .
7 V 1e 10 V 1c 2.47 .
7 V 1e 11 Ni 2i 4.43 .
7 V 1e 12 Ni 2i 4.43 .
7 V 1e 13 Ni 2i 2.52 .
7 V 1e 14 Ni 2i 6.71 .
7 V 1e 15 Ni 1b 2.52 .
7 V 1e 16 Ni 1d 2.51 .
7 V 1e 17 Ni 2i 4.38 .
7 V 1e 18 Ni 2i 4.38 .
8 V 2i 9 V 2i 4.98 .
8 V 2i 10 V 1c 4.41 .
8 V 2i 11 Ni 2i 2.45 .
8 V 2i 12 Ni 2i 4.37 .
8 V 2i 13 Ni 2i 2.48 .
8 V 2i 14 Ni 2i 2.49 .
8 V 2i 15 Ni 1b 6.69 .
8 V 2i 16 Ni 1d 4.38 .
8 V 2i 17 Ni 2i 2.50 .
8 V 2i 18 Ni 2i 4.36 .
9 V 2i 10 V 1c 4.41 .
9 V 2i 11 Ni 2i 4.37 .
9 V 2i 12 Ni 2i 2.45 .
9 V 2i 13 Ni 2i 6.69 .
9 V 2i 14 Ni 2i 2.49 .
9 V 2i 15 Ni 1b 2.48 .
9 V 2i 16 Ni 1d 4.38 .
9 V 2i 17 Ni 2i 4.36 .
9 V 2i 18 Ni 2i 2.50 .
10 V 1c 11 Ni 2i 5.01 .
10 V 1c 12 Ni 2i 5.01 .
10 V 1c 13 Ni 2i 2.56 .
10 V 1c 14 Ni 2i 6.69 .
10 V 1c 15 Ni 1b 2.56 .
10 V 1c 16 Ni 1d 2.55 .
10 V 1c 17 Ni 2i 4.43 .
10 V 1c 18 Ni 2i 4.43 .
11 Ni 2i 12 Ni 2i 4.95 .
11 Ni 2i 13 Ni 2i 2.57 .
11 Ni 2i 14 Ni 2i 2.52 .
11 Ni 2i 15 Ni 1b 6.64 .
11 Ni 2i 16 Ni 1d 4.45 .
11 Ni 2i 17 Ni 2i 2.55 .
11 Ni 2i 18 Ni 2i 4.37 .
12 Ni 2i 13 Ni 2i 6.64 .
12 Ni 2i 14 Ni 2i 2.52 .
12 Ni 2i 15 Ni 1b 2.57 .
12 Ni 2i 16 Ni 1d 4.45 .
12 Ni 2i 17 Ni 2i 4.37 .
12 Ni 2i 18 Ni 2i 2.55 .
13 Ni 2i 14 Ni 2i 4.96 .
13 Ni 2i 15 Ni 1b 5.03 .
13 Ni 2i 16 Ni 1d 2.55 .
13 Ni 2i 17 Ni 2i 2.54 .
13 Ni 2i 18 Ni 2i 6.63 .
14 Ni 2i 15 Ni 1b 4.96 .
14 Ni 2i 16 Ni 1d 6.65 .
14 Ni 2i 17 Ni 2i 2.54 .
14 Ni 2i 18 Ni 2i 2.54 .
15 Ni 1b 16 Ni 1d 2.55 .
15 Ni 1b 17 Ni 2i 6.63 .
15 Ni 1b 18 Ni 2i 2.54 .
16 Ni 1d 17 Ni 2i 4.99 .
16 Ni 1d 18 Ni 2i 4.99 .
17 Ni 2i 18 Ni 2i 4.98 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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-1216016
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: