Material:

Zr2Ni

ID:

MMD-1592

Explore database:

Compounds with the same formula: Zr2Ni (1 entry found)
Compounds with the same elements: Zr-Ni (13 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

tetragonal

Space group number

140

Hermann-Mauguin

I4/mcm

Hall

-I 4 2c

Point group

4/mmm

Structure data:

Normalized formula

Zr2Ni

The number of formula units per unit cell

4

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

2

Structure search

MP

Lattice parameters:

a (Å)

6.5464

b (Å)

6.5464

c (Å)

5.2294

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

224.111

Density (g/cm3)

7.147

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-336.0 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Zr2Ni

1 entry found

Compounds with the same elements: Zr-Ni

13 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.01 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 8h 0.835138 0.664862 0.500000 0.00 . .
2 Zr 8h 0.164862 0.664862 0.000000 0.00 . .
3 Zr 8h 0.164862 0.335138 0.500000 0.00 . .
4 Zr 8h 0.835138 0.335138 0.000000 0.00 . .
5 Zr 8h 0.335138 0.164862 0.000000 0.00 . .
6 Zr 8h 0.664862 0.164862 0.500000 0.00 . .
7 Zr 8h 0.664862 0.835138 0.000000 0.00 . .
8 Zr 8h 0.335138 0.835138 0.500000 0.00 . .
9 Ni 4a 0.500000 0.500000 0.250000 -0.00 . .
10 Ni 4a 0.000000 0.000000 0.250000 -0.00 . .
11 Ni 4a 0.000000 0.000000 0.750000 -0.00 . .
12 Ni 4a 0.500000 0.500000 0.750000 -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 8h 2 Zr 8h 3.39 .
1 Zr 8h 3 Zr 8h 3.05 .
1 Zr 8h 4 Zr 8h 3.39 .
1 Zr 8h 5 Zr 8h 5.32 .
1 Zr 8h 6 Zr 8h 3.46 .
1 Zr 8h 7 Zr 8h 3.05 .
1 Zr 8h 8 Zr 8h 3.46 .
1 Zr 8h 9 Ni 4a 2.77 .
1 Zr 8h 10 Ni 4a 2.77 .
1 Zr 8h 11 Ni 4a 2.77 .
1 Zr 8h 12 Ni 4a 2.77 .
2 Zr 8h 3 Zr 8h 3.39 .
2 Zr 8h 4 Zr 8h 3.05 .
2 Zr 8h 5 Zr 8h 3.46 .
2 Zr 8h 6 Zr 8h 5.32 .
2 Zr 8h 7 Zr 8h 3.46 .
2 Zr 8h 8 Zr 8h 3.05 .
2 Zr 8h 9 Ni 4a 2.77 .
2 Zr 8h 10 Ni 4a 2.77 .
2 Zr 8h 11 Ni 4a 2.77 .
2 Zr 8h 12 Ni 4a 2.77 .
3 Zr 8h 4 Zr 8h 3.39 .
3 Zr 8h 5 Zr 8h 3.05 .
3 Zr 8h 6 Zr 8h 3.46 .
3 Zr 8h 7 Zr 8h 5.32 .
3 Zr 8h 8 Zr 8h 3.46 .
3 Zr 8h 9 Ni 4a 2.77 .
3 Zr 8h 10 Ni 4a 2.77 .
3 Zr 8h 11 Ni 4a 2.77 .
3 Zr 8h 12 Ni 4a 2.77 .
4 Zr 8h 5 Zr 8h 3.46 .
4 Zr 8h 6 Zr 8h 3.05 .
4 Zr 8h 7 Zr 8h 3.46 .
4 Zr 8h 8 Zr 8h 5.32 .
4 Zr 8h 9 Ni 4a 2.77 .
4 Zr 8h 10 Ni 4a 2.77 .
4 Zr 8h 11 Ni 4a 2.77 .
4 Zr 8h 12 Ni 4a 2.77 .
5 Zr 8h 6 Zr 8h 3.39 .
5 Zr 8h 7 Zr 8h 3.05 .
5 Zr 8h 8 Zr 8h 3.39 .
5 Zr 8h 9 Ni 4a 2.77 .
5 Zr 8h 10 Ni 4a 2.77 .
5 Zr 8h 11 Ni 4a 2.77 .
5 Zr 8h 12 Ni 4a 2.77 .
6 Zr 8h 7 Zr 8h 3.39 .
6 Zr 8h 8 Zr 8h 3.05 .
6 Zr 8h 9 Ni 4a 2.77 .
6 Zr 8h 10 Ni 4a 2.77 .
6 Zr 8h 11 Ni 4a 2.77 .
6 Zr 8h 12 Ni 4a 2.77 .
7 Zr 8h 8 Zr 8h 3.39 .
7 Zr 8h 9 Ni 4a 2.77 .
7 Zr 8h 10 Ni 4a 2.77 .
7 Zr 8h 11 Ni 4a 2.77 .
7 Zr 8h 12 Ni 4a 2.77 .
8 Zr 8h 9 Ni 4a 2.77 .
8 Zr 8h 10 Ni 4a 2.77 .
8 Zr 8h 11 Ni 4a 2.77 .
8 Zr 8h 12 Ni 4a 2.77 .
9 Ni 4a 10 Ni 4a 4.63 .
9 Ni 4a 11 Ni 4a 5.32 .
9 Ni 4a 12 Ni 4a 2.61 .
10 Ni 4a 11 Ni 4a 2.61 .
10 Ni 4a 12 Ni 4a 5.32 .
11 Ni 4a 12 Ni 4a 4.63 .
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-328
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