Material:

Zr2Ga3Ni

ID:

MMD-3223

Explore database:

Compounds with the same formula: Zr2Ga3Ni (1 entry found)
Compounds with the same elements: Zr-Ga-Ni (5 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

monoclinic

Space group number

8

Hermann-Mauguin

Cm

Hall

C -2y

Point group

m

Structure data:

Normalized formula

Zr2Ga3Ni

The number of formula units per unit cell

2

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

6

Structure search

MP

Lattice parameters:

a (Å)

9.8596

b (Å)

4.1678

c (Å)

6.5796

α (deg.)

90.000

β (deg.)

131.313

γ (deg.)

90.000

Volume (Å3)

203.078

Density (g/cm3)

7.364

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-591.0 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: Zr2Ga3Ni

1 entry found

Compounds with the same elements: Zr-Ga-Ni

5 entries found

Binary compounds in Zr-Ga system

No entries found

Binary compounds in Zr-Ni system

13 entries found

Binary compounds in Ga-Ni system

13 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 2a 0.461272 0.000000 0.718613 -0.00 . .
2 Zr 2a 0.544177 0.000000 0.298863 -0.00 . .
3 Zr 2a 0.961272 0.500000 0.718613 -0.00 . .
4 Zr 2a 0.044177 0.500000 0.298863 -0.00 . .
5 Ga 2a 0.645816 0.500000 0.674573 0.00 . .
6 Ga 2a 0.177365 0.000000 0.137035 0.00 . .
7 Ga 2a 0.839253 0.000000 0.895099 0.00 . .
8 Ga 2a 0.145816 0.000000 0.674573 0.00 . .
9 Ga 2a 0.677365 0.500000 0.137035 0.00 . .
10 Ga 2a 0.339253 0.500000 0.895099 0.00 . .
11 Ni 2a 0.332118 0.500000 0.275817 0.00 . .
12 Ni 2a 0.832118 0.000000 0.275817 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 2a 2 Zr 2a 3.34 .
1 Zr 2a 3 Zr 2a 5.35 .
1 Zr 2a 4 Zr 2a 3.73 .
1 Zr 2a 5 Ga 2a 2.90 .
1 Zr 2a 6 Ga 2a 2.89 .
1 Zr 2a 7 Ga 2a 3.09 .
1 Zr 2a 8 Ga 2a 2.93 .
1 Zr 2a 9 Ga 2a 2.95 .
1 Zr 2a 10 Ga 2a 3.00 .
1 Zr 2a 11 Ni 2a 3.09 .
1 Zr 2a 12 Ni 2a 3.02 .
2 Zr 2a 3 Zr 2a 3.73 .
2 Zr 2a 4 Zr 2a 5.35 .
2 Zr 2a 5 Ga 2a 2.86 .
2 Zr 2a 6 Ga 2a 3.02 .
2 Zr 2a 7 Ga 2a 2.96 .
2 Zr 2a 8 Ga 2a 3.32 .
2 Zr 2a 9 Ga 2a 3.01 .
2 Zr 2a 10 Ga 2a 2.90 .
2 Zr 2a 11 Ni 2a 2.88 .
2 Zr 2a 12 Ni 2a 2.94 .
3 Zr 2a 4 Zr 2a 3.34 .
3 Zr 2a 5 Ga 2a 2.93 .
3 Zr 2a 6 Ga 2a 2.95 .
3 Zr 2a 7 Ga 2a 3.00 .
3 Zr 2a 8 Ga 2a 2.90 .
3 Zr 2a 9 Ga 2a 2.89 .
3 Zr 2a 10 Ga 2a 3.09 .
3 Zr 2a 11 Ni 2a 3.02 .
3 Zr 2a 12 Ni 2a 3.09 .
4 Zr 2a 5 Ga 2a 3.32 .
4 Zr 2a 6 Ga 2a 3.01 .
4 Zr 2a 7 Ga 2a 2.90 .
4 Zr 2a 8 Ga 2a 2.86 .
4 Zr 2a 9 Ga 2a 3.02 .
4 Zr 2a 10 Ga 2a 2.96 .
4 Zr 2a 11 Ni 2a 2.94 .
4 Zr 2a 12 Ni 2a 2.88 .
5 Ga 2a 6 Ga 2a 4.08 .
5 Ga 2a 7 Ga 2a 2.54 .
5 Ga 2a 8 Ga 2a 5.35 .
5 Ga 2a 9 Ga 2a 2.85 .
5 Ga 2a 10 Ga 2a 3.87 .
5 Ga 2a 11 Ni 2a 2.39 .
5 Ga 2a 12 Ni 2a 3.71 .
6 Ga 2a 7 Ga 2a 2.58 .
6 Ga 2a 8 Ga 2a 2.85 .
6 Ga 2a 9 Ga 2a 5.35 .
6 Ga 2a 10 Ga 2a 3.57 .
6 Ga 2a 11 Ni 2a 2.38 .
6 Ga 2a 12 Ni 2a 4.07 .
7 Ga 2a 8 Ga 2a 3.87 .
7 Ga 2a 9 Ga 2a 3.57 .
7 Ga 2a 10 Ga 2a 5.35 .
7 Ga 2a 11 Ni 2a 4.26 .
7 Ga 2a 12 Ni 2a 2.55 .
8 Ga 2a 9 Ga 2a 4.08 .
8 Ga 2a 10 Ga 2a 2.54 .
8 Ga 2a 11 Ni 2a 3.71 .
8 Ga 2a 12 Ni 2a 2.39 .
9 Ga 2a 10 Ga 2a 2.58 .
9 Ga 2a 11 Ni 2a 4.07 .
9 Ga 2a 12 Ni 2a 2.38 .
10 Ga 2a 11 Ni 2a 2.55 .
10 Ga 2a 12 Ni 2a 4.26 .
11 Ni 2a 12 Ni 2a 5.35 .
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-1215689
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