Material:

YAl3Ni2

ID:

MMD-3432

Explore database:

Compounds with the same formula: YAl3Ni2 (1 entry found)
Compounds with the same elements: Y-Al-Ni (10 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

YAl3Ni2

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)

9.0160

b (Å)

9.0160

c (Å)

4.0781

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

287.088

Density (g/cm3)

4.984

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-663.8 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: YAl3Ni2

1 entry found

Compounds with the same elements: Y-Al-Ni

10 entries found

Binary compounds in Y-Al system

No entries found

Binary compounds in Y-Ni system

11 entries found

Binary compounds in Al-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 2d 0.333333 0.666667 0.500000 -0.00 . .
2 Y 2d 0.666667 0.333333 0.500000 -0.00 . .
3 Y 1a 0.000000 0.000000 0.000000 0.00 . .
4 Al 6k 0.000000 0.296645 0.500000 -0.00 . .
5 Al 6k 0.000000 0.500000 0.000000 0.00 . .
6 Al 6k 0.500000 0.500000 0.000000 0.00 . .
7 Al 6k 0.500000 0.000000 0.000000 0.00 . .
8 Al 6k 0.703355 0.000000 0.500000 -0.00 . .
9 Al 6k 0.703355 0.703355 0.500000 -0.00 . .
10 Al 3f 0.296645 0.000000 0.500000 -0.00 . .
11 Al 3f 0.000000 0.703355 0.500000 -0.00 . .
12 Al 3f 0.296645 0.296645 0.500000 -0.00 . .
13 Ni 6l 0.817973 0.182027 0.000000 0.00 . .
14 Ni 6l 0.817973 0.635947 0.000000 0.00 . .
15 Ni 6l 0.182027 0.817973 0.000000 0.00 . .
16 Ni 6l 0.635947 0.817973 0.000000 0.00 . .
17 Ni 6l 0.364053 0.182027 0.000000 0.00 . .
18 Ni 6l 0.182027 0.364053 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 2d 2 Y 2d 5.21 .
1 Y 2d 3 Y 1a 5.59 .
1 Y 2d 4 Al 6k 3.18 .
1 Y 2d 5 Al 6k 3.31 .
1 Y 2d 6 Al 6k 3.31 .
1 Y 2d 7 Al 6k 3.31 .
1 Y 2d 8 Al 6k 3.18 .
1 Y 2d 9 Al 6k 3.18 .
1 Y 2d 10 Al 3f 3.18 .
1 Y 2d 11 Al 3f 3.18 .
1 Y 2d 12 Al 3f 3.18 .
1 Y 2d 13 Ni 6l 4.95 .
1 Y 2d 14 Ni 6l 4.95 .
1 Y 2d 15 Ni 6l 3.12 .
1 Y 2d 16 Ni 6l 3.12 .
1 Y 2d 17 Ni 6l 4.95 .
1 Y 2d 18 Ni 6l 3.12 .
2 Y 2d 3 Y 1a 5.59 .
2 Y 2d 4 Al 6k 3.18 .
2 Y 2d 5 Al 6k 3.31 .
2 Y 2d 6 Al 6k 3.31 .
2 Y 2d 7 Al 6k 3.31 .
2 Y 2d 8 Al 6k 3.18 .
2 Y 2d 9 Al 6k 3.18 .
2 Y 2d 10 Al 3f 3.18 .
2 Y 2d 11 Al 3f 3.18 .
2 Y 2d 12 Al 3f 3.18 .
2 Y 2d 13 Ni 6l 3.12 .
2 Y 2d 14 Ni 6l 3.12 .
2 Y 2d 15 Ni 6l 4.95 .
2 Y 2d 16 Ni 6l 4.95 .
2 Y 2d 17 Ni 6l 3.12 .
2 Y 2d 18 Ni 6l 4.95 .
3 Y 1a 4 Al 6k 3.36 .
3 Y 1a 5 Al 6k 4.51 .
3 Y 1a 6 Al 6k 4.51 .
3 Y 1a 7 Al 6k 4.51 .
3 Y 1a 8 Al 6k 3.36 .
3 Y 1a 9 Al 6k 3.36 .
3 Y 1a 10 Al 3f 3.36 .
3 Y 1a 11 Al 3f 3.36 .
3 Y 1a 12 Al 3f 3.36 .
3 Y 1a 13 Ni 6l 2.84 .
3 Y 1a 14 Ni 6l 2.84 .
3 Y 1a 15 Ni 6l 2.84 .
3 Y 1a 16 Ni 6l 2.84 .
3 Y 1a 17 Ni 6l 2.84 .
3 Y 1a 18 Ni 6l 2.84 .
4 Al 6k 5 Al 6k 2.74 .
4 Al 6k 6 Al 6k 4.42 .
4 Al 6k 7 Al 6k 4.42 .
4 Al 6k 8 Al 6k 2.67 .
4 Al 6k 9 Al 6k 4.63 .
4 Al 6k 10 Al 3f 4.63 .
4 Al 6k 11 Al 3f 3.67 .
4 Al 6k 12 Al 3f 2.67 .
4 Al 6k 13 Ni 6l 2.49 .
4 Al 6k 14 Ni 6l 4.61 .
4 Al 6k 15 Ni 6l 4.61 .
4 Al 6k 16 Ni 6l 4.40 .
4 Al 6k 17 Ni 6l 4.40 .
4 Al 6k 18 Ni 6l 2.49 .
5 Al 6k 6 Al 6k 4.51 .
5 Al 6k 7 Al 6k 4.51 .
5 Al 6k 8 Al 6k 4.42 .
5 Al 6k 9 Al 6k 4.42 .
5 Al 6k 10 Al 3f 4.42 .
5 Al 6k 11 Al 3f 2.74 .
5 Al 6k 12 Al 3f 4.42 .
5 Al 6k 13 Ni 6l 2.49 .
5 Al 6k 14 Ni 6l 2.49 .
5 Al 6k 15 Ni 6l 2.49 .
5 Al 6k 16 Ni 6l 4.97 .
5 Al 6k 17 Ni 6l 4.97 .
5 Al 6k 18 Ni 6l 2.49 .
6 Al 6k 7 Al 6k 4.51 .
6 Al 6k 8 Al 6k 4.42 .
6 Al 6k 9 Al 6k 2.74 .
6 Al 6k 10 Al 3f 4.42 .
6 Al 6k 11 Al 3f 4.42 .
6 Al 6k 12 Al 3f 2.74 .
6 Al 6k 13 Ni 6l 4.97 .
6 Al 6k 14 Ni 6l 2.49 .
6 Al 6k 15 Ni 6l 4.97 .
6 Al 6k 16 Ni 6l 2.49 .
6 Al 6k 17 Ni 6l 2.49 .
6 Al 6k 18 Ni 6l 2.49 .
7 Al 6k 8 Al 6k 2.74 .
7 Al 6k 9 Al 6k 4.42 .
7 Al 6k 10 Al 3f 2.74 .
7 Al 6k 11 Al 3f 4.42 .
7 Al 6k 12 Al 3f 4.42 .
7 Al 6k 13 Ni 6l 2.49 .
7 Al 6k 14 Ni 6l 4.97 .
7 Al 6k 15 Ni 6l 2.49 .
7 Al 6k 16 Ni 6l 2.49 .
7 Al 6k 17 Ni 6l 2.49 .
7 Al 6k 18 Ni 6l 4.97 .
8 Al 6k 9 Al 6k 2.67 .
8 Al 6k 10 Al 3f 3.67 .
8 Al 6k 11 Al 3f 4.63 .
8 Al 6k 12 Al 3f 4.63 .
8 Al 6k 13 Ni 6l 2.49 .
8 Al 6k 14 Ni 6l 4.40 .
8 Al 6k 15 Ni 6l 4.61 .
8 Al 6k 16 Ni 6l 2.49 .
8 Al 6k 17 Ni 6l 4.61 .
8 Al 6k 18 Ni 6l 4.40 .
9 Al 6k 10 Al 3f 4.63 .
9 Al 6k 11 Al 3f 2.67 .
9 Al 6k 12 Al 3f 3.67 .
9 Al 6k 13 Ni 6l 4.40 .
9 Al 6k 14 Ni 6l 2.49 .
9 Al 6k 15 Ni 6l 4.40 .
9 Al 6k 16 Ni 6l 2.49 .
9 Al 6k 17 Ni 6l 4.61 .
9 Al 6k 18 Ni 6l 4.61 .
10 Al 3f 11 Al 3f 2.67 .
10 Al 3f 12 Al 3f 2.67 .
10 Al 3f 13 Ni 6l 4.61 .
10 Al 3f 14 Ni 6l 4.40 .
10 Al 3f 15 Ni 6l 2.49 .
10 Al 3f 16 Ni 6l 4.61 .
10 Al 3f 17 Ni 6l 2.49 .
10 Al 3f 18 Ni 6l 4.40 .
11 Al 3f 12 Al 3f 4.63 .
11 Al 3f 13 Ni 6l 4.61 .
11 Al 3f 14 Ni 6l 2.49 .
11 Al 3f 15 Ni 6l 2.49 .
11 Al 3f 16 Ni 6l 4.40 .
11 Al 3f 17 Ni 6l 4.40 .
11 Al 3f 18 Ni 6l 4.61 .
12 Al 3f 13 Ni 6l 4.40 .
12 Al 3f 14 Ni 6l 4.61 .
12 Al 3f 15 Ni 6l 4.40 .
12 Al 3f 16 Ni 6l 4.61 .
12 Al 3f 17 Ni 6l 2.49 .
12 Al 3f 18 Ni 6l 2.49 .
13 Ni 6l 14 Ni 6l 4.09 .
13 Ni 6l 15 Ni 6l 4.98 .
13 Ni 6l 16 Ni 6l 2.84 .
13 Ni 6l 17 Ni 6l 4.09 .
13 Ni 6l 18 Ni 6l 2.84 .
14 Ni 6l 15 Ni 6l 2.84 .
14 Ni 6l 16 Ni 6l 2.84 .
14 Ni 6l 17 Ni 6l 4.09 .
14 Ni 6l 18 Ni 6l 4.98 .
15 Ni 6l 16 Ni 6l 4.09 .
15 Ni 6l 17 Ni 6l 2.84 .
15 Ni 6l 18 Ni 6l 4.09 .
16 Ni 6l 17 Ni 6l 4.98 .
16 Ni 6l 18 Ni 6l 4.09 .
17 Ni 6l 18 Ni 6l 2.84 .
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-5063
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