Material:

Al2Ni3

ID:

MMD-1536

Explore database:

Compounds with the same formula: Al2Ni3 (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

tetragonal

Space group number

123

Hermann-Mauguin

P4/mmm

Hall

-P 4 2

Point group

4/mmm

Structure data:

Normalized formula

Al2Ni3

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

6

Structure search

MP

Lattice parameters:

a (Å)

2.8057

b (Å)

2.8057

c (Å)

14.9619

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

117.775

Density (g/cm3)

6.487

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-507.1 meV/atom

Formation energy above hull

74.5 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Al2Ni3

1 entry found

Compounds with the same elements: Al-Ni

13 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.09 μB/cell

Averaged magnetic moment

0.01 μB/atom

Magnetic polarization, Js = μ0Ms

0.01 T (= 8.0 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic easy axis

Magnetic hardness parameter, κ

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Al 2h 0.500000 0.500000 0.195658 -0.00 . .
2 Al 2h 0.500000 0.500000 0.399931 0.00 . .
3 Al 2h 0.500000 0.500000 0.600069 0.00 . .
4 Al 2h 0.500000 0.500000 0.804342 -0.00 . .
5 Ni 2g 0.000000 0.000000 0.899512 0.01 . .
6 Ni 2g 0.000000 0.000000 0.100488 0.01 . .
7 Ni 2g 0.000000 0.000000 0.299455 0.00 . .
8 Ni 2g 0.000000 0.000000 0.500000 0.00 . .
9 Ni 1b 0.000000 0.000000 0.700545 0.00 . .
10 Ni 1c 0.500000 0.500000 0.000000 0.09 . .
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 2h 2 Al 2h 3.06 .
1 Al 2h 3 Al 2h 6.05 .
1 Al 2h 4 Al 2h 5.85 .
1 Al 2h 5 Ni 2g 4.85 .
1 Al 2h 6 Ni 2g 2.44 .
1 Al 2h 7 Ni 2g 2.52 .
1 Al 2h 8 Ni 2g 4.97 .
1 Al 2h 9 Ni 1b 7.67 .
1 Al 2h 10 Ni 1c 2.93 .
2 Al 2h 3 Al 2h 2.99 .
2 Al 2h 4 Al 2h 6.05 .
2 Al 2h 5 Ni 2g 7.73 .
2 Al 2h 6 Ni 2g 4.90 .
2 Al 2h 7 Ni 2g 2.49 .
2 Al 2h 8 Ni 2g 2.49 .
2 Al 2h 9 Ni 1b 4.92 .
2 Al 2h 10 Ni 1c 5.98 .
3 Al 2h 4 Al 2h 3.06 .
3 Al 2h 5 Ni 2g 4.90 .
3 Al 2h 6 Ni 2g 7.73 .
3 Al 2h 7 Ni 2g 4.92 .
3 Al 2h 8 Ni 2g 2.49 .
3 Al 2h 9 Ni 1b 2.49 .
3 Al 2h 10 Ni 1c 5.98 .
4 Al 2h 5 Ni 2g 2.44 .
4 Al 2h 6 Ni 2g 4.85 .
4 Al 2h 7 Ni 2g 7.67 .
4 Al 2h 8 Ni 2g 4.97 .
4 Al 2h 9 Ni 1b 2.52 .
4 Al 2h 10 Ni 1c 2.93 .
5 Ni 2g 6 Ni 2g 3.01 .
5 Ni 2g 7 Ni 2g 5.98 .
5 Ni 2g 8 Ni 2g 5.98 .
5 Ni 2g 9 Ni 1b 2.98 .
5 Ni 2g 10 Ni 1c 2.49 .
6 Ni 2g 7 Ni 2g 2.98 .
6 Ni 2g 8 Ni 2g 5.98 .
6 Ni 2g 9 Ni 1b 5.98 .
6 Ni 2g 10 Ni 1c 2.49 .
7 Ni 2g 8 Ni 2g 3.00 .
7 Ni 2g 9 Ni 1b 6.00 .
7 Ni 2g 10 Ni 1c 4.90 .
8 Ni 2g 9 Ni 1b 3.00 .
8 Ni 2g 10 Ni 1c 7.74 .
9 Ni 1b 10 Ni 1c 4.90 .
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-1229048
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