Material:

YGa2Ni3

ID:

MMD-3405

Explore database:

Compounds with the same formula: YGa2Ni3 (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

hexagonal

Space group number

191

Hermann-Mauguin

P6/mmm

Hall

-P 6 2

Point group

6/mmm

Structure data:

Normalized formula

YGa2Ni3

The number of formula units per unit cell

3

The total number of atoms per unit cell

18

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

8.9342

b (Å)

8.9342

c (Å)

3.9232

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

271.200

Density (g/cm3)

7.429

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-538.9 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: YGa2Ni3

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 1a 0.000000 0.000000 0.000000 -0.00 . .
2 Y 2d 0.333333 0.666667 0.500000 -0.00 . .
3 Y 2d 0.666667 0.333333 0.500000 -0.00 . .
4 Ga 6k 0.317641 0.317641 0.500000 0.00 . .
5 Ga 6k 0.682359 0.000000 0.500000 0.00 . .
6 Ga 6k 0.682359 0.682359 0.500000 0.00 . .
7 Ga 6k 0.000000 0.317641 0.500000 0.00 . .
8 Ga 6k 0.000000 0.682359 0.500000 0.00 . .
9 Ga 6k 0.317641 0.000000 0.500000 0.00 . .
10 Ni 6l 0.179632 0.359263 0.000000 0.00 . .
11 Ni 6l 0.820368 0.640737 0.000000 0.00 . .
12 Ni 6l 0.179632 0.820368 0.000000 0.00 . .
13 Ni 6l 0.640737 0.820368 0.000000 0.00 . .
14 Ni 6l 0.359263 0.179632 0.000000 0.00 . .
15 Ni 6l 0.820368 0.179632 0.000000 0.00 . .
16 Ni 3f 0.500000 0.000000 0.000000 0.00 . .
17 Ni 3f 0.000000 0.500000 0.000000 0.00 . .
18 Ni 3f 0.500000 0.500000 0.000000 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 1a 2 Y 2d 5.52 .
1 Y 1a 3 Y 2d 5.52 .
1 Y 1a 4 Ga 6k 3.45 .
1 Y 1a 5 Ga 6k 3.45 .
1 Y 1a 6 Ga 6k 3.45 .
1 Y 1a 7 Ga 6k 3.45 .
1 Y 1a 8 Ga 6k 3.45 .
1 Y 1a 9 Ga 6k 3.45 .
1 Y 1a 10 Ni 6l 2.78 .
1 Y 1a 11 Ni 6l 2.78 .
1 Y 1a 12 Ni 6l 2.78 .
1 Y 1a 13 Ni 6l 2.78 .
1 Y 1a 14 Ni 6l 2.78 .
1 Y 1a 15 Ni 6l 2.78 .
1 Y 1a 16 Ni 3f 4.47 .
1 Y 1a 17 Ni 3f 4.47 .
1 Y 1a 18 Ni 3f 4.47 .
2 Y 2d 3 Y 2d 5.16 .
2 Y 2d 4 Ga 6k 3.05 .
2 Y 2d 5 Ga 6k 3.05 .
2 Y 2d 6 Ga 6k 3.05 .
2 Y 2d 7 Ga 6k 3.05 .
2 Y 2d 8 Ga 6k 3.05 .
2 Y 2d 9 Ga 6k 3.05 .
2 Y 2d 10 Ni 6l 3.08 .
2 Y 2d 11 Ni 6l 4.88 .
2 Y 2d 12 Ni 6l 3.08 .
2 Y 2d 13 Ni 6l 3.08 .
2 Y 2d 14 Ni 6l 4.88 .
2 Y 2d 15 Ni 6l 4.88 .
2 Y 2d 16 Ni 3f 3.24 .
2 Y 2d 17 Ni 3f 3.24 .
2 Y 2d 18 Ni 3f 3.24 .
3 Y 2d 4 Ga 6k 3.05 .
3 Y 2d 5 Ga 6k 3.05 .
3 Y 2d 6 Ga 6k 3.05 .
3 Y 2d 7 Ga 6k 3.05 .
3 Y 2d 8 Ga 6k 3.05 .
3 Y 2d 9 Ga 6k 3.05 .
3 Y 2d 10 Ni 6l 4.88 .
3 Y 2d 11 Ni 6l 3.08 .
3 Y 2d 12 Ni 6l 4.88 .
3 Y 2d 13 Ni 6l 4.88 .
3 Y 2d 14 Ni 6l 3.08 .
3 Y 2d 15 Ni 6l 3.08 .
3 Y 2d 16 Ni 3f 3.24 .
3 Y 2d 17 Ni 3f 3.24 .
3 Y 2d 18 Ni 3f 3.24 .
4 Ga 6k 5 Ga 6k 4.92 .
4 Ga 6k 6 Ga 6k 3.26 .
4 Ga 6k 7 Ga 6k 2.84 .
4 Ga 6k 8 Ga 6k 4.92 .
4 Ga 6k 9 Ga 6k 2.84 .
4 Ga 6k 10 Ni 6l 2.44 .
4 Ga 6k 11 Ni 6l 4.40 .
4 Ga 6k 12 Ni 6l 4.43 .
4 Ga 6k 13 Ni 6l 4.40 .
4 Ga 6k 14 Ni 6l 2.44 .
4 Ga 6k 15 Ni 6l 4.43 .
4 Ga 6k 16 Ni 3f 4.38 .
4 Ga 6k 17 Ni 3f 4.38 .
4 Ga 6k 18 Ni 3f 2.55 .
5 Ga 6k 6 Ga 6k 2.84 .
5 Ga 6k 7 Ga 6k 2.84 .
5 Ga 6k 8 Ga 6k 4.92 .
5 Ga 6k 9 Ga 6k 3.26 .
5 Ga 6k 10 Ni 6l 4.43 .
5 Ga 6k 11 Ni 6l 4.43 .
5 Ga 6k 12 Ni 6l 4.40 .
5 Ga 6k 13 Ni 6l 2.44 .
5 Ga 6k 14 Ni 6l 4.40 .
5 Ga 6k 15 Ni 6l 2.44 .
5 Ga 6k 16 Ni 3f 2.55 .
5 Ga 6k 17 Ni 3f 4.38 .
5 Ga 6k 18 Ni 3f 4.38 .
6 Ga 6k 7 Ga 6k 4.92 .
6 Ga 6k 8 Ga 6k 2.84 .
6 Ga 6k 9 Ga 6k 4.92 .
6 Ga 6k 10 Ni 6l 4.40 .
6 Ga 6k 11 Ni 6l 2.44 .
6 Ga 6k 12 Ni 6l 4.43 .
6 Ga 6k 13 Ni 6l 2.44 .
6 Ga 6k 14 Ni 6l 4.40 .
6 Ga 6k 15 Ni 6l 4.43 .
6 Ga 6k 16 Ni 3f 4.38 .
6 Ga 6k 17 Ni 3f 4.38 .
6 Ga 6k 18 Ni 3f 2.55 .
7 Ga 6k 8 Ga 6k 3.26 .
7 Ga 6k 9 Ga 6k 4.92 .
7 Ga 6k 10 Ni 6l 2.44 .
7 Ga 6k 11 Ni 6l 4.40 .
7 Ga 6k 12 Ni 6l 4.40 .
7 Ga 6k 13 Ni 6l 4.43 .
7 Ga 6k 14 Ni 6l 4.43 .
7 Ga 6k 15 Ni 6l 2.44 .
7 Ga 6k 16 Ni 3f 4.38 .
7 Ga 6k 17 Ni 3f 2.55 .
7 Ga 6k 18 Ni 3f 4.38 .
8 Ga 6k 9 Ga 6k 2.84 .
8 Ga 6k 10 Ni 6l 4.40 .
8 Ga 6k 11 Ni 6l 2.44 .
8 Ga 6k 12 Ni 6l 2.44 .
8 Ga 6k 13 Ni 6l 4.43 .
8 Ga 6k 14 Ni 6l 4.43 .
8 Ga 6k 15 Ni 6l 4.40 .
8 Ga 6k 16 Ni 3f 4.38 .
8 Ga 6k 17 Ni 3f 2.55 .
8 Ga 6k 18 Ni 3f 4.38 .
9 Ga 6k 10 Ni 6l 4.43 .
9 Ga 6k 11 Ni 6l 4.43 .
9 Ga 6k 12 Ni 6l 2.44 .
9 Ga 6k 13 Ni 6l 4.40 .
9 Ga 6k 14 Ni 6l 2.44 .
9 Ga 6k 15 Ni 6l 4.40 .
9 Ga 6k 16 Ni 3f 2.55 .
9 Ga 6k 17 Ni 3f 4.38 .
9 Ga 6k 18 Ni 3f 4.38 .
10 Ni 6l 11 Ni 6l 4.97 .
10 Ni 6l 12 Ni 6l 4.12 .
10 Ni 6l 13 Ni 6l 4.12 .
10 Ni 6l 14 Ni 6l 2.78 .
10 Ni 6l 15 Ni 6l 2.78 .
10 Ni 6l 16 Ni 3f 4.96 .
10 Ni 6l 17 Ni 3f 2.48 .
10 Ni 6l 18 Ni 3f 2.48 .
11 Ni 6l 12 Ni 6l 2.78 .
11 Ni 6l 13 Ni 6l 2.78 .
11 Ni 6l 14 Ni 6l 4.12 .
11 Ni 6l 15 Ni 6l 4.12 .
11 Ni 6l 16 Ni 3f 4.96 .
11 Ni 6l 17 Ni 3f 2.48 .
11 Ni 6l 18 Ni 3f 2.48 .
12 Ni 6l 13 Ni 6l 4.12 .
12 Ni 6l 14 Ni 6l 2.78 .
12 Ni 6l 15 Ni 6l 4.97 .
12 Ni 6l 16 Ni 3f 2.48 .
12 Ni 6l 17 Ni 3f 2.48 .
12 Ni 6l 18 Ni 3f 4.96 .
13 Ni 6l 14 Ni 6l 4.97 .
13 Ni 6l 15 Ni 6l 2.78 .
13 Ni 6l 16 Ni 3f 2.48 .
13 Ni 6l 17 Ni 3f 4.96 .
13 Ni 6l 18 Ni 3f 2.48 .
14 Ni 6l 15 Ni 6l 4.12 .
14 Ni 6l 16 Ni 3f 2.48 .
14 Ni 6l 17 Ni 3f 4.96 .
14 Ni 6l 18 Ni 3f 2.48 .
15 Ni 6l 16 Ni 3f 2.48 .
15 Ni 6l 17 Ni 3f 2.48 .
15 Ni 6l 18 Ni 3f 4.96 .
16 Ni 3f 17 Ni 3f 4.47 .
16 Ni 3f 18 Ni 3f 4.47 .
17 Ni 3f 18 Ni 3f 4.47 .
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-30659
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