Material:

YGaNi

ID:

MMD-3127

Explore database:

Compounds with the same formula: YGaNi (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

orthorhombic

Space group number

62

Hermann-Mauguin

Pnma

Hall

-P 2ac 2n

Point group

mmm

Structure data:

Normalized formula

YGaNi

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

3

Structure search

MP

Lattice parameters:

a (Å)

6.9184

b (Å)

4.3147

c (Å)

7.3387

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

219.070

Density (g/cm3)

6.589

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-646.6 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: YGaNi

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 4c 0.250000 0.016414 0.800778 -0.00 . .
2 Y 4c 0.250000 0.516414 0.699222 -0.00 . .
3 Y 4c 0.750000 0.983586 0.199222 -0.00 . .
4 Y 4c 0.750000 0.483586 0.300778 -0.00 . .
5 Ga 4c 0.250000 0.182055 0.419466 -0.00 . .
6 Ga 4c 0.250000 0.682055 0.080534 -0.00 . .
7 Ga 4c 0.750000 0.817945 0.580534 -0.00 . .
8 Ga 4c 0.750000 0.317945 0.919466 -0.00 . .
9 Ni 4c 0.250000 0.792969 0.409336 0.00 . .
10 Ni 4c 0.250000 0.292969 0.090664 0.00 . .
11 Ni 4c 0.750000 0.207031 0.590664 0.00 . .
12 Ni 4c 0.750000 0.707031 0.909336 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 4c 2 Y 4c 2.28 .
1 Y 4c 3 Y 4c 4.53 .
1 Y 4c 4 Y 4c 5.43 .
1 Y 4c 5 Ga 4c 2.89 .
1 Y 4c 6 Ga 4c 2.51 .
1 Y 4c 7 Ga 4c 3.91 .
1 Y 4c 8 Ga 4c 3.80 .
1 Y 4c 9 Ni 4c 3.03 .
1 Y 4c 10 Ni 4c 2.44 .
1 Y 4c 11 Ni 4c 3.88 .
1 Y 4c 12 Ni 4c 3.79 .
2 Y 4c 3 Y 4c 5.43 .
2 Y 4c 4 Y 4c 4.53 .
2 Y 4c 5 Ga 4c 2.51 .
2 Y 4c 6 Ga 4c 2.89 .
2 Y 4c 7 Ga 4c 3.80 .
2 Y 4c 8 Ga 4c 3.91 .
2 Y 4c 9 Ni 4c 2.44 .
2 Y 4c 10 Ni 4c 3.03 .
2 Y 4c 11 Ni 4c 3.79 .
2 Y 4c 12 Ni 4c 3.88 .
3 Y 4c 4 Y 4c 2.28 .
3 Y 4c 5 Ga 4c 3.91 .
3 Y 4c 6 Ga 4c 3.80 .
3 Y 4c 7 Ga 4c 2.89 .
3 Y 4c 8 Ga 4c 2.51 .
3 Y 4c 9 Ni 4c 3.88 .
3 Y 4c 10 Ni 4c 3.79 .
3 Y 4c 11 Ni 4c 3.03 .
3 Y 4c 12 Ni 4c 2.44 .
4 Y 4c 5 Ga 4c 3.80 .
4 Y 4c 6 Ga 4c 3.91 .
4 Y 4c 7 Ga 4c 2.51 .
4 Y 4c 8 Ga 4c 2.89 .
4 Y 4c 9 Ni 4c 3.79 .
4 Y 4c 10 Ni 4c 3.88 .
4 Y 4c 11 Ni 4c 2.44 .
4 Y 4c 12 Ni 4c 3.03 .
5 Ga 4c 6 Ga 4c 3.29 .
5 Ga 4c 7 Ga 4c 3.98 .
5 Ga 4c 8 Ga 4c 5.08 .
5 Ga 4c 9 Ni 4c 1.68 .
5 Ga 4c 10 Ni 4c 2.46 .
5 Ga 4c 11 Ni 4c 3.68 .
5 Ga 4c 12 Ni 4c 5.39 .
6 Ga 4c 7 Ga 4c 5.08 .
6 Ga 4c 8 Ga 4c 3.98 .
6 Ga 4c 9 Ni 4c 2.46 .
6 Ga 4c 10 Ni 4c 1.68 .
6 Ga 4c 11 Ni 4c 5.39 .
6 Ga 4c 12 Ni 4c 3.68 .
7 Ga 4c 8 Ga 4c 3.29 .
7 Ga 4c 9 Ni 4c 3.68 .
7 Ga 4c 10 Ni 4c 5.39 .
7 Ga 4c 11 Ni 4c 1.68 .
7 Ga 4c 12 Ni 4c 2.46 .
8 Ga 4c 9 Ni 4c 5.39 .
8 Ga 4c 10 Ni 4c 3.68 .
8 Ga 4c 11 Ni 4c 2.46 .
8 Ga 4c 12 Ni 4c 1.68 .
9 Ni 4c 10 Ni 4c 3.18 .
9 Ni 4c 11 Ni 4c 4.11 .
9 Ni 4c 12 Ni 4c 5.06 .
10 Ni 4c 11 Ni 4c 5.06 .
10 Ni 4c 12 Ni 4c 4.11 .
11 Ni 4c 12 Ni 4c 3.18 .
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-1102603
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