Material:

YAl2Ni

ID:

MMD-3359

Explore database:

Compounds with the same formula: YAl2Ni (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

63

Hermann-Mauguin

Cmcm

Hall

-C 2c 2

Point group

mmm

Structure data:

Normalized formula

YAl2Ni

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)

4.0517

b (Å)

10.2907

c (Å)

6.8713

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

286.500

Density (g/cm3)

4.673

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-655.9 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: YAl2Ni

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 4c 0.500000 0.439427 0.250000 -0.00 . .
2 Y 4c 0.000000 0.060573 0.750000 -0.00 . .
3 Y 4c 0.000000 0.939427 0.250000 -0.00 . .
4 Y 4c 0.500000 0.560573 0.750000 -0.00 . .
5 Al 8f 0.000000 0.341607 0.945215 -0.00 . .
6 Al 8f 0.500000 0.158393 0.054785 -0.00 . .
7 Al 8f 0.500000 0.158393 0.445215 -0.00 . .
8 Al 8f 0.000000 0.341607 0.554785 -0.00 . .
9 Al 8f 0.500000 0.841607 0.945215 -0.00 . .
10 Al 8f 0.000000 0.658393 0.054785 -0.00 . .
11 Al 8f 0.000000 0.658393 0.445215 -0.00 . .
12 Al 8f 0.500000 0.841607 0.554785 -0.00 . .
13 Ni 4c 0.000000 0.216125 0.250000 0.00 . .
14 Ni 4c 0.500000 0.283875 0.750000 0.00 . .
15 Ni 4c 0.500000 0.716125 0.250000 0.00 . .
16 Ni 4c 0.000000 0.783875 0.750000 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 5.58 .
1 Y 4c 3 Y 4c 5.53 .
1 Y 4c 4 Y 4c 3.65 .
1 Y 4c 5 Al 8f 3.08 .
1 Y 4c 6 Al 8f 3.19 .
1 Y 4c 7 Al 8f 3.19 .
1 Y 4c 8 Al 8f 3.08 .
1 Y 4c 9 Al 8f 4.64 .
1 Y 4c 10 Al 8f 3.31 .
1 Y 4c 11 Al 8f 3.31 .
1 Y 4c 12 Al 8f 4.64 .
1 Y 4c 13 Ni 4c 3.06 .
1 Y 4c 14 Ni 4c 3.79 .
1 Y 4c 15 Ni 4c 2.85 .
1 Y 4c 16 Ni 4c 5.34 .
2 Y 4c 3 Y 4c 3.65 .
2 Y 4c 4 Y 4c 5.53 .
2 Y 4c 5 Al 8f 3.19 .
2 Y 4c 6 Al 8f 3.08 .
2 Y 4c 7 Al 8f 3.08 .
2 Y 4c 8 Al 8f 3.19 .
2 Y 4c 9 Al 8f 3.31 .
2 Y 4c 10 Al 8f 4.64 .
2 Y 4c 11 Al 8f 4.64 .
2 Y 4c 12 Al 8f 3.31 .
2 Y 4c 13 Ni 4c 3.79 .
2 Y 4c 14 Ni 4c 3.06 .
2 Y 4c 15 Ni 4c 5.34 .
2 Y 4c 16 Ni 4c 2.85 .
3 Y 4c 4 Y 4c 5.58 .
3 Y 4c 5 Al 8f 4.64 .
3 Y 4c 6 Al 8f 3.31 .
3 Y 4c 7 Al 8f 3.31 .
3 Y 4c 8 Al 8f 4.64 .
3 Y 4c 9 Al 8f 3.08 .
3 Y 4c 10 Al 8f 3.19 .
3 Y 4c 11 Al 8f 3.19 .
3 Y 4c 12 Al 8f 3.08 .
3 Y 4c 13 Ni 4c 2.85 .
3 Y 4c 14 Ni 4c 5.34 .
3 Y 4c 15 Ni 4c 3.06 .
3 Y 4c 16 Ni 4c 3.79 .
4 Y 4c 5 Al 8f 3.31 .
4 Y 4c 6 Al 8f 4.64 .
4 Y 4c 7 Al 8f 4.64 .
4 Y 4c 8 Al 8f 3.31 .
4 Y 4c 9 Al 8f 3.19 .
4 Y 4c 10 Al 8f 3.08 .
4 Y 4c 11 Al 8f 3.08 .
4 Y 4c 12 Al 8f 3.19 .
4 Y 4c 13 Ni 4c 5.34 .
4 Y 4c 14 Ni 4c 2.85 .
4 Y 4c 15 Ni 4c 3.79 .
4 Y 4c 16 Ni 4c 3.06 .
5 Al 8f 6 Al 8f 2.87 .
5 Al 8f 7 Al 8f 4.41 .
5 Al 8f 8 Al 8f 2.68 .
5 Al 8f 9 Al 8f 5.53 .
5 Al 8f 10 Al 8f 3.35 .
5 Al 8f 11 Al 8f 4.74 .
5 Al 8f 12 Al 8f 6.15 .
5 Al 8f 13 Ni 4c 2.46 .
5 Al 8f 14 Ni 4c 2.50 .
5 Al 8f 15 Ni 4c 4.83 .
5 Al 8f 16 Ni 4c 4.74 .
6 Al 8f 7 Al 8f 2.68 .
6 Al 8f 8 Al 8f 4.41 .
6 Al 8f 9 Al 8f 3.35 .
6 Al 8f 10 Al 8f 5.53 .
6 Al 8f 11 Al 8f 6.15 .
6 Al 8f 12 Al 8f 4.74 .
6 Al 8f 13 Ni 4c 2.50 .
6 Al 8f 14 Ni 4c 2.46 .
6 Al 8f 15 Ni 4c 4.74 .
6 Al 8f 16 Ni 4c 4.83 .
7 Al 8f 8 Al 8f 2.87 .
7 Al 8f 9 Al 8f 4.74 .
7 Al 8f 10 Al 8f 6.15 .
7 Al 8f 11 Al 8f 5.53 .
7 Al 8f 12 Al 8f 3.35 .
7 Al 8f 13 Ni 4c 2.50 .
7 Al 8f 14 Ni 4c 2.46 .
7 Al 8f 15 Ni 4c 4.74 .
7 Al 8f 16 Ni 4c 4.83 .
8 Al 8f 9 Al 8f 6.15 .
8 Al 8f 10 Al 8f 4.74 .
8 Al 8f 11 Al 8f 3.35 .
8 Al 8f 12 Al 8f 5.53 .
8 Al 8f 13 Ni 4c 2.46 .
8 Al 8f 14 Ni 4c 2.50 .
8 Al 8f 15 Ni 4c 4.83 .
8 Al 8f 16 Ni 4c 4.74 .
9 Al 8f 10 Al 8f 2.87 .
9 Al 8f 11 Al 8f 4.41 .
9 Al 8f 12 Al 8f 2.68 .
9 Al 8f 13 Ni 4c 4.83 .
9 Al 8f 14 Ni 4c 4.74 .
9 Al 8f 15 Ni 4c 2.46 .
9 Al 8f 16 Ni 4c 2.50 .
10 Al 8f 11 Al 8f 2.68 .
10 Al 8f 12 Al 8f 4.41 .
10 Al 8f 13 Ni 4c 4.74 .
10 Al 8f 14 Ni 4c 4.83 .
10 Al 8f 15 Ni 4c 2.50 .
10 Al 8f 16 Ni 4c 2.46 .
11 Al 8f 12 Al 8f 2.87 .
11 Al 8f 13 Ni 4c 4.74 .
11 Al 8f 14 Ni 4c 4.83 .
11 Al 8f 15 Ni 4c 2.50 .
11 Al 8f 16 Ni 4c 2.46 .
12 Al 8f 13 Ni 4c 4.83 .
12 Al 8f 14 Ni 4c 4.74 .
12 Al 8f 15 Ni 4c 2.46 .
12 Al 8f 16 Ni 4c 2.50 .
13 Ni 4c 14 Ni 4c 4.05 .
13 Ni 4c 15 Ni 4c 5.53 .
13 Ni 4c 16 Ni 4c 5.62 .
14 Ni 4c 15 Ni 4c 5.62 .
14 Ni 4c 16 Ni 4c 5.53 .
15 Ni 4c 16 Ni 4c 4.05 .
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-13094
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