Material:

YGa2Ni

ID:

MMD-3143

Explore database:

Compounds with the same formula: YGa2Ni (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

63

Hermann-Mauguin

Cmcm

Hall

-C 2c 2

Point group

mmm

Structure data:

Normalized formula

YGa2Ni

The number of formula units per unit cell

4

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

4.1344

b (Å)

10.1444

c (Å)

6.6616

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

279.394

Density (g/cm3)

6.824

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-654.0 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: YGa2Ni

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 0.000000 0.071750 0.750000 -0.00 . .
2 Y 4c 0.500000 0.428250 0.250000 -0.00 . .
3 Y 4c 0.500000 0.571750 0.750000 -0.00 . .
4 Y 4c 0.000000 0.928250 0.250000 -0.00 . .
5 Ga 8f 0.000000 0.355387 0.946078 -0.00 . .
6 Ga 8f 0.000000 0.355387 0.553922 -0.00 . .
7 Ga 8f 0.500000 0.144613 0.053922 -0.00 . .
8 Ga 8f 0.500000 0.144613 0.446078 -0.00 . .
9 Ga 8f 0.500000 0.855387 0.946078 -0.00 . .
10 Ga 8f 0.500000 0.855387 0.553922 -0.00 . .
11 Ga 8f 0.000000 0.644613 0.053922 -0.00 . .
12 Ga 8f 0.000000 0.644613 0.446078 -0.00 . .
13 Ni 4c 0.500000 0.289974 0.750000 0.00 . .
14 Ni 4c 0.000000 0.210026 0.250000 0.00 . .
15 Ni 4c 0.000000 0.789974 0.750000 0.00 . .
16 Ni 4c 0.500000 0.710026 0.250000 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 5.33 .
1 Y 4c 3 Y 4c 5.48 .
1 Y 4c 4 Y 4c 3.64 .
1 Y 4c 5 Ga 8f 3.16 .
1 Y 4c 6 Ga 8f 3.16 .
1 Y 4c 7 Ga 8f 2.99 .
1 Y 4c 8 Ga 8f 2.99 .
1 Y 4c 9 Ga 8f 3.29 .
1 Y 4c 10 Ga 8f 3.29 .
1 Y 4c 11 Ga 8f 4.78 .
1 Y 4c 12 Ga 8f 4.78 .
1 Y 4c 13 Ni 4c 3.03 .
1 Y 4c 14 Ni 4c 3.61 .
1 Y 4c 15 Ni 4c 2.86 .
1 Y 4c 16 Ni 4c 5.37 .
2 Y 4c 3 Y 4c 3.64 .
2 Y 4c 4 Y 4c 5.48 .
2 Y 4c 5 Ga 8f 2.99 .
2 Y 4c 6 Ga 8f 2.99 .
2 Y 4c 7 Ga 8f 3.16 .
2 Y 4c 8 Ga 8f 3.16 .
2 Y 4c 9 Ga 8f 4.78 .
2 Y 4c 10 Ga 8f 4.78 .
2 Y 4c 11 Ga 8f 3.29 .
2 Y 4c 12 Ga 8f 3.29 .
2 Y 4c 13 Ni 4c 3.61 .
2 Y 4c 14 Ni 4c 3.03 .
2 Y 4c 15 Ni 4c 5.37 .
2 Y 4c 16 Ni 4c 2.86 .
3 Y 4c 4 Y 4c 5.33 .
3 Y 4c 5 Ga 8f 3.29 .
3 Y 4c 6 Ga 8f 3.29 .
3 Y 4c 7 Ga 8f 4.78 .
3 Y 4c 8 Ga 8f 4.78 .
3 Y 4c 9 Ga 8f 3.16 .
3 Y 4c 10 Ga 8f 3.16 .
3 Y 4c 11 Ga 8f 2.99 .
3 Y 4c 12 Ga 8f 2.99 .
3 Y 4c 13 Ni 4c 2.86 .
3 Y 4c 14 Ni 4c 5.37 .
3 Y 4c 15 Ni 4c 3.03 .
3 Y 4c 16 Ni 4c 3.61 .
4 Y 4c 5 Ga 8f 4.78 .
4 Y 4c 6 Ga 8f 4.78 .
4 Y 4c 7 Ga 8f 3.29 .
4 Y 4c 8 Ga 8f 3.29 .
4 Y 4c 9 Ga 8f 2.99 .
4 Y 4c 10 Ga 8f 2.99 .
4 Y 4c 11 Ga 8f 3.16 .
4 Y 4c 12 Ga 8f 3.16 .
4 Y 4c 13 Ni 4c 5.37 .
4 Y 4c 14 Ni 4c 2.86 .
4 Y 4c 15 Ni 4c 3.61 .
4 Y 4c 16 Ni 4c 3.03 .
5 Ga 8f 6 Ga 8f 2.61 .
5 Ga 8f 7 Ga 8f 3.06 .
5 Ga 8f 8 Ga 8f 4.47 .
5 Ga 8f 9 Ga 8f 5.48 .
5 Ga 8f 10 Ga 8f 6.07 .
5 Ga 8f 11 Ga 8f 3.02 .
5 Ga 8f 12 Ga 8f 4.44 .
5 Ga 8f 13 Ni 4c 2.53 .
5 Ga 8f 14 Ni 4c 2.50 .
5 Ga 8f 15 Ni 4c 4.60 .
5 Ga 8f 16 Ni 4c 4.62 .
6 Ga 8f 7 Ga 8f 4.47 .
6 Ga 8f 8 Ga 8f 3.06 .
6 Ga 8f 9 Ga 8f 6.07 .
6 Ga 8f 10 Ga 8f 5.48 .
6 Ga 8f 11 Ga 8f 4.44 .
6 Ga 8f 12 Ga 8f 3.02 .
6 Ga 8f 13 Ni 4c 2.53 .
6 Ga 8f 14 Ni 4c 2.50 .
6 Ga 8f 15 Ni 4c 4.60 .
6 Ga 8f 16 Ni 4c 4.62 .
7 Ga 8f 8 Ga 8f 2.61 .
7 Ga 8f 9 Ga 8f 3.02 .
7 Ga 8f 10 Ga 8f 4.44 .
7 Ga 8f 11 Ga 8f 5.48 .
7 Ga 8f 12 Ga 8f 6.07 .
7 Ga 8f 13 Ni 4c 2.50 .
7 Ga 8f 14 Ni 4c 2.53 .
7 Ga 8f 15 Ni 4c 4.62 .
7 Ga 8f 16 Ni 4c 4.60 .
8 Ga 8f 9 Ga 8f 4.44 .
8 Ga 8f 10 Ga 8f 3.02 .
8 Ga 8f 11 Ga 8f 6.07 .
8 Ga 8f 12 Ga 8f 5.48 .
8 Ga 8f 13 Ni 4c 2.50 .
8 Ga 8f 14 Ni 4c 2.53 .
8 Ga 8f 15 Ni 4c 4.62 .
8 Ga 8f 16 Ni 4c 4.60 .
9 Ga 8f 10 Ga 8f 2.61 .
9 Ga 8f 11 Ga 8f 3.06 .
9 Ga 8f 12 Ga 8f 4.47 .
9 Ga 8f 13 Ni 4c 4.60 .
9 Ga 8f 14 Ni 4c 4.62 .
9 Ga 8f 15 Ni 4c 2.53 .
9 Ga 8f 16 Ni 4c 2.50 .
10 Ga 8f 11 Ga 8f 4.47 .
10 Ga 8f 12 Ga 8f 3.06 .
10 Ga 8f 13 Ni 4c 4.60 .
10 Ga 8f 14 Ni 4c 4.62 .
10 Ga 8f 15 Ni 4c 2.53 .
10 Ga 8f 16 Ni 4c 2.50 .
11 Ga 8f 12 Ga 8f 2.61 .
11 Ga 8f 13 Ni 4c 4.62 .
11 Ga 8f 14 Ni 4c 4.60 .
11 Ga 8f 15 Ni 4c 2.50 .
11 Ga 8f 16 Ni 4c 2.53 .
12 Ga 8f 13 Ni 4c 4.62 .
12 Ga 8f 14 Ni 4c 4.60 .
12 Ga 8f 15 Ni 4c 2.50 .
12 Ga 8f 16 Ni 4c 2.53 .
13 Ni 4c 14 Ni 4c 4.00 .
13 Ni 4c 15 Ni 4c 5.48 .
13 Ni 4c 16 Ni 4c 5.41 .
14 Ni 4c 15 Ni 4c 5.41 .
14 Ni 4c 16 Ni 4c 5.48 .
15 Ni 4c 16 Ni 4c 4.00 .
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-11444
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