Material:

Y2Ga3Ni

ID:

MMD-3230

Explore database:

Compounds with the same formula: Y2Ga3Ni (1 entry found)
Compounds with the same elements: Y-Ga-Ni (9 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

156

Hermann-Mauguin

P3m1

Hall

P 3 -2"

Point group

3m

Structure data:

Normalized formula

Y2Ga3Ni

The number of formula units per unit cell

1

The total number of atoms per unit cell

6

The number of inequivalent sites per unit cell

6

Structure search

MP

Lattice parameters:

a (Å)

4.2773

b (Å)

4.2773

c (Å)

7.5446

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

119.536

Density (g/cm3)

6.191

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-637.3 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: Y2Ga3Ni

1 entry found

Compounds with the same elements: Y-Ga-Ni

9 entries found

Binary compounds in Y-Ga system

No entries found

Binary compounds in Y-Ni system

11 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 Y 1b 0.333333 0.666667 0.771403 -0.00 . .
2 Y 1b 0.333333 0.666667 0.237365 -0.00 . .
3 Ga 1c 0.666667 0.333333 0.013034 -0.00 . .
4 Ga 1c 0.666667 0.333333 0.461331 0.00 . .
5 Ga 1a 0.000000 0.000000 0.543616 0.00 . .
6 Ni 1a 0.000000 0.000000 0.973251 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 Y 1b 2 Y 1b 3.52 .
1 Y 1b 3 Ga 1c 3.07 .
1 Y 1b 4 Ga 1c 3.40 .
1 Y 1b 5 Ga 1a 3.01 .
1 Y 1b 6 Ni 1a 2.90 .
2 Y 1b 3 Ga 1c 2.99 .
2 Y 1b 4 Ga 1c 2.99 .
2 Y 1b 5 Ga 1a 3.38 .
2 Y 1b 6 Ni 1a 3.17 .
3 Ga 1c 4 Ga 1c 3.38 .
3 Ga 1c 5 Ga 1a 4.32 .
3 Ga 1c 6 Ni 1a 2.49 .
4 Ga 1c 5 Ga 1a 2.55 .
4 Ga 1c 6 Ni 1a 4.43 .
5 Ga 1a 6 Ni 1a 3.24 .
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-1216091
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