Material:

Y2AlNi2

ID:

MMD-3459

Explore database:

Compounds with the same formula: Y2AlNi2 (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

orthorhombic

Space group number

71

Hermann-Mauguin

Immm

Hall

-I 2 2

Point group

mmm

Structure data:

Normalized formula

Y2AlNi2

The number of formula units per unit cell

2

The total number of atoms per unit cell

10

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

4.1020

b (Å)

5.4387

c (Å)

8.2894

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

184.933

Density (g/cm3)

5.786

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-538.4 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: Y2AlNi2

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 4j 0.500000 0.000000 0.706535 -0.00 . .
2 Y 4j 0.500000 0.000000 0.293465 -0.00 . .
3 Y 4j 0.000000 0.500000 0.206535 -0.00 . .
4 Y 4j 0.000000 0.500000 0.793465 -0.00 . .
5 Al 2a 0.000000 0.000000 0.000000 0.00 . .
6 Al 2a 0.500000 0.500000 0.500000 0.00 . .
7 Ni 4h 0.000000 0.776360 0.500000 0.00 . .
8 Ni 4h 0.000000 0.223640 0.500000 0.00 . .
9 Ni 4h 0.500000 0.276360 0.000000 0.00 . .
10 Ni 4h 0.500000 0.723640 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 4j 2 Y 4j 3.42 .
1 Y 4j 3 Y 4j 5.36 .
1 Y 4j 4 Y 4j 3.48 .
1 Y 4j 5 Al 2a 3.18 .
1 Y 4j 6 Al 2a 3.21 .
1 Y 4j 7 Ni 4h 2.94 .
1 Y 4j 8 Ni 4h 2.94 .
1 Y 4j 9 Ni 4h 2.86 .
1 Y 4j 10 Ni 4h 2.86 .
2 Y 4j 3 Y 4j 3.48 .
2 Y 4j 4 Y 4j 5.36 .
2 Y 4j 5 Al 2a 3.18 .
2 Y 4j 6 Al 2a 3.21 .
2 Y 4j 7 Ni 4h 2.94 .
2 Y 4j 8 Ni 4h 2.94 .
2 Y 4j 9 Ni 4h 2.86 .
2 Y 4j 10 Ni 4h 2.86 .
3 Y 4j 4 Y 4j 3.42 .
3 Y 4j 5 Al 2a 3.21 .
3 Y 4j 6 Al 2a 3.18 .
3 Y 4j 7 Ni 4h 2.86 .
3 Y 4j 8 Ni 4h 2.86 .
3 Y 4j 9 Ni 4h 2.94 .
3 Y 4j 10 Ni 4h 2.94 .
4 Y 4j 5 Al 2a 3.21 .
4 Y 4j 6 Al 2a 3.18 .
4 Y 4j 7 Ni 4h 2.86 .
4 Y 4j 8 Ni 4h 2.86 .
4 Y 4j 9 Ni 4h 2.94 .
4 Y 4j 10 Ni 4h 2.94 .
5 Al 2a 6 Al 2a 5.36 .
5 Al 2a 7 Ni 4h 4.32 .
5 Al 2a 8 Ni 4h 4.32 .
5 Al 2a 9 Ni 4h 2.54 .
5 Al 2a 10 Ni 4h 2.54 .
6 Al 2a 7 Ni 4h 2.54 .
6 Al 2a 8 Ni 4h 2.54 .
6 Al 2a 9 Ni 4h 4.32 .
6 Al 2a 10 Ni 4h 4.32 .
7 Ni 4h 8 Ni 4h 2.43 .
7 Ni 4h 9 Ni 4h 5.36 .
7 Ni 4h 10 Ni 4h 4.63 .
8 Ni 4h 9 Ni 4h 4.63 .
8 Ni 4h 10 Ni 4h 5.36 .
9 Ni 4h 10 Ni 4h 2.43 .
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-604516
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