Material:

Al3Ni

ID:

MMD-1617

Explore database:

Compounds with the same formula: Al3Ni (1 entry found)
Compounds with the same elements: Al-Ni (13 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

62

Hermann-Mauguin

Pnma

Hall

-P 2ac 2n

Point group

mmm

Structure data:

Normalized formula

Al3Ni

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)

6.5568

b (Å)

7.2943

c (Å)

4.8069

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

229.901

Density (g/cm3)

4.034

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-406.9 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Al3Ni

1 entry found

Compounds with the same elements: Al-Ni

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 Al 4c 0.915174 0.008567 0.250000 -0.00 . .
2 Al 4c 0.361057 0.171433 0.445417 -0.00 . .
3 Al 4c 0.361057 0.171433 0.054583 -0.00 . .
4 Al 4c 0.861057 0.328567 0.554583 -0.00 . .
5 Al 8d 0.138943 0.671433 0.445417 -0.00 . .
6 Al 8d 0.638943 0.828567 0.945417 -0.00 . .
7 Al 8d 0.138943 0.671433 0.054583 -0.00 . .
8 Al 8d 0.638943 0.828567 0.554583 -0.00 . .
9 Al 8d 0.861057 0.328567 0.945417 -0.00 . .
10 Al 8d 0.584826 0.508567 0.250000 -0.00 . .
11 Al 8d 0.084826 0.991433 0.750000 -0.00 . .
12 Al 8d 0.415174 0.491433 0.750000 -0.00 . .
13 Ni 4c 0.443836 0.871255 0.250000 0.00 . .
14 Ni 4c 0.056164 0.371255 0.250000 0.00 . .
15 Ni 4c 0.556164 0.128745 0.750000 0.00 . .
16 Ni 4c 0.943836 0.628745 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 Al 4c 2 Al 4c 3.29 .
1 Al 4c 3 Al 4c 3.29 .
1 Al 4c 4 Al 4c 2.78 .
1 Al 4c 5 Al 8d 3.01 .
1 Al 4c 6 Al 8d 2.67 .
1 Al 4c 7 Al 8d 3.01 .
1 Al 4c 8 Al 8d 2.67 .
1 Al 4c 9 Al 8d 2.78 .
1 Al 4c 10 Al 8d 4.24 .
1 Al 4c 11 Al 8d 2.65 .
1 Al 4c 12 Al 8d 5.38 .
1 Al 4c 13 Ni 4c 3.25 .
1 Al 4c 14 Ni 4c 2.80 .
1 Al 4c 15 Ni 4c 3.48 .
1 Al 4c 16 Ni 4c 3.67 .
2 Al 4c 3 Al 4c 1.88 .
2 Al 4c 4 Al 4c 3.51 .
2 Al 4c 5 Al 8d 3.93 .
2 Al 4c 6 Al 8d 3.92 .
2 Al 4c 7 Al 8d 4.35 .
2 Al 4c 8 Al 8d 3.14 .
2 Al 4c 9 Al 8d 4.22 .
2 Al 4c 10 Al 8d 3.01 .
2 Al 4c 11 Al 8d 2.67 .
2 Al 4c 12 Al 8d 2.78 .
2 Al 4c 13 Ni 4c 2.44 .
2 Al 4c 14 Ni 4c 2.65 .
2 Al 4c 15 Ni 4c 1.97 .
2 Al 4c 16 Ni 4c 4.56 .
3 Al 4c 4 Al 4c 4.22 .
3 Al 4c 5 Al 8d 4.35 .
3 Al 4c 6 Al 8d 3.14 .
3 Al 4c 7 Al 8d 3.93 .
3 Al 4c 8 Al 8d 3.92 .
3 Al 4c 9 Al 8d 3.51 .
3 Al 4c 10 Al 8d 3.01 .
3 Al 4c 11 Al 8d 2.67 .
3 Al 4c 12 Al 8d 2.78 .
3 Al 4c 13 Ni 4c 2.44 .
3 Al 4c 14 Ni 4c 2.65 .
3 Al 4c 15 Ni 4c 1.97 .
3 Al 4c 16 Ni 4c 4.56 .
4 Al 4c 5 Al 8d 3.14 .
4 Al 4c 6 Al 8d 4.35 .
4 Al 4c 7 Al 8d 3.92 .
4 Al 4c 8 Al 8d 3.93 .
4 Al 4c 9 Al 8d 1.88 .
4 Al 4c 10 Al 8d 2.67 .
4 Al 4c 11 Al 8d 3.01 .
4 Al 4c 12 Al 8d 3.29 .
4 Al 4c 13 Ni 4c 4.56 .
4 Al 4c 14 Ni 4c 1.97 .
4 Al 4c 15 Ni 4c 2.65 .
4 Al 4c 16 Ni 4c 2.44 .
5 Al 8d 6 Al 8d 4.22 .
5 Al 8d 7 Al 8d 1.88 .
5 Al 8d 8 Al 8d 3.51 .
5 Al 8d 9 Al 8d 3.92 .
5 Al 8d 10 Al 8d 3.29 .
5 Al 8d 11 Al 8d 2.78 .
5 Al 8d 12 Al 8d 2.67 .
5 Al 8d 13 Ni 4c 2.65 .
5 Al 8d 14 Ni 4c 2.44 .
5 Al 8d 15 Ni 4c 4.56 .
5 Al 8d 16 Ni 4c 1.97 .
6 Al 8d 7 Al 8d 3.51 .
6 Al 8d 8 Al 8d 1.88 .
6 Al 8d 9 Al 8d 3.93 .
6 Al 8d 10 Al 8d 2.78 .
6 Al 8d 11 Al 8d 3.29 .
6 Al 8d 12 Al 8d 3.01 .
6 Al 8d 13 Ni 4c 1.97 .
6 Al 8d 14 Ni 4c 4.56 .
6 Al 8d 15 Ni 4c 2.44 .
6 Al 8d 16 Ni 4c 2.65 .
7 Al 8d 8 Al 8d 4.22 .
7 Al 8d 9 Al 8d 3.14 .
7 Al 8d 10 Al 8d 3.29 .
7 Al 8d 11 Al 8d 2.78 .
7 Al 8d 12 Al 8d 2.67 .
7 Al 8d 13 Ni 4c 2.65 .
7 Al 8d 14 Ni 4c 2.44 .
7 Al 8d 15 Ni 4c 4.56 .
7 Al 8d 16 Ni 4c 1.97 .
8 Al 8d 9 Al 8d 4.35 .
8 Al 8d 10 Al 8d 2.78 .
8 Al 8d 11 Al 8d 3.29 .
8 Al 8d 12 Al 8d 3.01 .
8 Al 8d 13 Ni 4c 1.97 .
8 Al 8d 14 Ni 4c 4.56 .
8 Al 8d 15 Ni 4c 2.44 .
8 Al 8d 16 Ni 4c 2.65 .
9 Al 8d 10 Al 8d 2.67 .
9 Al 8d 11 Al 8d 3.01 .
9 Al 8d 12 Al 8d 3.29 .
9 Al 8d 13 Ni 4c 4.56 .
9 Al 8d 14 Ni 4c 1.97 .
9 Al 8d 15 Ni 4c 2.65 .
9 Al 8d 16 Ni 4c 2.44 .
10 Al 8d 11 Al 8d 5.38 .
10 Al 8d 12 Al 8d 2.65 .
10 Al 8d 13 Ni 4c 2.80 .
10 Al 8d 14 Ni 4c 3.25 .
10 Al 8d 15 Ni 4c 3.67 .
10 Al 8d 16 Ni 4c 3.48 .
11 Al 8d 12 Al 8d 4.24 .
11 Al 8d 13 Ni 4c 3.48 .
11 Al 8d 14 Ni 4c 3.67 .
11 Al 8d 15 Ni 4c 3.25 .
11 Al 8d 16 Ni 4c 2.80 .
12 Al 8d 13 Ni 4c 3.67 .
12 Al 8d 14 Ni 4c 3.48 .
12 Al 8d 15 Ni 4c 2.80 .
12 Al 8d 16 Ni 4c 3.25 .
13 Ni 4c 14 Ni 4c 4.45 .
13 Ni 4c 15 Ni 4c 3.14 .
13 Ni 4c 16 Ni 4c 4.43 .
14 Ni 4c 15 Ni 4c 4.43 .
14 Ni 4c 16 Ni 4c 3.14 .
15 Ni 4c 16 Ni 4c 4.45 .
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-622209
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