Material:

Al3Ni5

ID:

MMD-1549

Explore database:

Compounds with the same formula: Al3Ni5 (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

65

Hermann-Mauguin

Cmmm

Hall

-C 2 2

Point group

mmm

Structure data:

Normalized formula

Al3Ni5

The number of formula units per unit cell

2

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

6.6366

b (Å)

7.4749

c (Å)

3.7583

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

186.443

Density (g/cm3)

6.669

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-563.3 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Al3Ni5

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 2b 0.500000 0.000000 0.000000 0.00 . .
2 Al 2b 0.500000 0.720582 0.500000 0.00 . .
3 Al 4j 0.500000 0.279418 0.500000 0.00 . .
4 Al 4j 0.000000 0.500000 0.000000 0.00 . .
5 Al 4j 0.000000 0.220582 0.500000 0.00 . .
6 Al 4j 0.000000 0.779418 0.500000 0.00 . .
7 Ni 2a 0.000000 0.000000 0.000000 0.00 . .
8 Ni 2a 0.250000 0.250000 0.000000 -0.00 . .
9 Ni 4e 0.250000 0.750000 0.000000 -0.00 . .
10 Ni 4e 0.276961 0.000000 0.500000 -0.00 . .
11 Ni 4e 0.723039 0.000000 0.500000 -0.00 . .
12 Ni 4e 0.500000 0.500000 0.000000 0.00 . .
13 Ni 4h 0.750000 0.750000 0.000000 -0.00 . .
14 Ni 4h 0.750000 0.250000 0.000000 -0.00 . .
15 Ni 4h 0.776961 0.500000 0.500000 -0.00 . .
16 Ni 4h 0.223039 0.500000 0.500000 -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 2b 2 Al 2b 2.81 .
1 Al 2b 3 Al 4j 2.81 .
1 Al 2b 4 Al 4j 5.00 .
1 Al 2b 5 Al 4j 4.15 .
1 Al 2b 6 Al 4j 4.15 .
1 Al 2b 7 Ni 2a 3.32 .
1 Al 2b 8 Ni 2a 2.50 .
1 Al 2b 9 Ni 4e 2.50 .
1 Al 2b 10 Ni 4e 2.39 .
1 Al 2b 11 Ni 4e 2.39 .
1 Al 2b 12 Ni 4e 3.74 .
1 Al 2b 13 Ni 4h 2.50 .
1 Al 2b 14 Ni 4h 2.50 .
1 Al 2b 15 Ni 4h 4.57 .
1 Al 2b 16 Ni 4h 4.57 .
2 Al 2b 3 Al 4j 3.30 .
2 Al 2b 4 Al 4j 4.15 .
2 Al 2b 5 Al 4j 5.00 .
2 Al 2b 6 Al 4j 3.35 .
2 Al 2b 7 Ni 2a 4.35 .
2 Al 2b 8 Ni 2a 4.32 .
2 Al 2b 9 Ni 4e 2.52 .
2 Al 2b 10 Ni 4e 2.56 .
2 Al 2b 11 Ni 4e 2.56 .
2 Al 2b 12 Ni 4e 2.50 .
2 Al 2b 13 Ni 4h 2.52 .
2 Al 2b 14 Ni 4h 4.32 .
2 Al 2b 15 Ni 4h 2.47 .
2 Al 2b 16 Ni 4h 2.47 .
3 Al 4j 4 Al 4j 4.15 .
3 Al 4j 5 Al 4j 3.35 .
3 Al 4j 6 Al 4j 5.00 .
3 Al 4j 7 Ni 2a 4.35 .
3 Al 4j 8 Ni 2a 2.52 .
3 Al 4j 9 Ni 4e 4.32 .
3 Al 4j 10 Ni 4e 2.56 .
3 Al 4j 11 Ni 4e 2.56 .
3 Al 4j 12 Ni 4e 2.50 .
3 Al 4j 13 Ni 4h 4.32 .
3 Al 4j 14 Ni 4h 2.52 .
3 Al 4j 15 Ni 4h 2.47 .
3 Al 4j 16 Ni 4h 2.47 .
4 Al 4j 5 Al 4j 2.81 .
4 Al 4j 6 Al 4j 2.81 .
4 Al 4j 7 Ni 2a 3.74 .
4 Al 4j 8 Ni 2a 2.50 .
4 Al 4j 9 Ni 4e 2.50 .
4 Al 4j 10 Ni 4e 4.57 .
4 Al 4j 11 Ni 4e 4.57 .
4 Al 4j 12 Ni 4e 3.32 .
4 Al 4j 13 Ni 4h 2.50 .
4 Al 4j 14 Ni 4h 2.50 .
4 Al 4j 15 Ni 4h 2.39 .
4 Al 4j 16 Ni 4h 2.39 .
5 Al 4j 6 Al 4j 3.30 .
5 Al 4j 7 Ni 2a 2.50 .
5 Al 4j 8 Ni 2a 2.52 .
5 Al 4j 9 Ni 4e 4.32 .
5 Al 4j 10 Ni 4e 2.47 .
5 Al 4j 11 Ni 4e 2.47 .
5 Al 4j 12 Ni 4e 4.35 .
5 Al 4j 13 Ni 4h 4.32 .
5 Al 4j 14 Ni 4h 2.52 .
5 Al 4j 15 Ni 4h 2.56 .
5 Al 4j 16 Ni 4h 2.56 .
6 Al 4j 7 Ni 2a 2.50 .
6 Al 4j 8 Ni 2a 4.32 .
6 Al 4j 9 Ni 4e 2.52 .
6 Al 4j 10 Ni 4e 2.47 .
6 Al 4j 11 Ni 4e 2.47 .
6 Al 4j 12 Ni 4e 4.35 .
6 Al 4j 13 Ni 4h 2.52 .
6 Al 4j 14 Ni 4h 4.32 .
6 Al 4j 15 Ni 4h 2.56 .
6 Al 4j 16 Ni 4h 2.56 .
7 Ni 2a 8 Ni 2a 2.50 .
7 Ni 2a 9 Ni 4e 2.50 .
7 Ni 2a 10 Ni 4e 2.63 .
7 Ni 2a 11 Ni 4e 2.63 .
7 Ni 2a 12 Ni 4e 5.00 .
7 Ni 2a 13 Ni 4h 2.50 .
7 Ni 2a 14 Ni 4h 2.50 .
7 Ni 2a 15 Ni 4h 4.44 .
7 Ni 2a 16 Ni 4h 4.44 .
8 Ni 2a 9 Ni 4e 3.74 .
8 Ni 2a 10 Ni 4e 2.66 .
8 Ni 2a 11 Ni 4e 4.11 .
8 Ni 2a 12 Ni 4e 2.50 .
8 Ni 2a 13 Ni 4h 5.00 .
8 Ni 2a 14 Ni 4h 3.32 .
8 Ni 2a 15 Ni 4h 4.11 .
8 Ni 2a 16 Ni 4h 2.66 .
9 Ni 4e 10 Ni 4e 2.66 .
9 Ni 4e 11 Ni 4e 4.11 .
9 Ni 4e 12 Ni 4e 2.50 .
9 Ni 4e 13 Ni 4h 3.32 .
9 Ni 4e 14 Ni 4h 5.00 .
9 Ni 4e 15 Ni 4h 4.11 .
9 Ni 4e 16 Ni 4h 2.66 .
10 Ni 4e 11 Ni 4e 2.96 .
10 Ni 4e 12 Ni 4e 4.44 .
10 Ni 4e 13 Ni 4h 4.11 .
10 Ni 4e 14 Ni 4h 4.11 .
10 Ni 4e 15 Ni 4h 5.00 .
10 Ni 4e 16 Ni 4h 3.75 .
11 Ni 4e 12 Ni 4e 4.44 .
11 Ni 4e 13 Ni 4h 2.66 .
11 Ni 4e 14 Ni 4h 2.66 .
11 Ni 4e 15 Ni 4h 3.75 .
11 Ni 4e 16 Ni 4h 5.00 .
12 Ni 4e 13 Ni 4h 2.50 .
12 Ni 4e 14 Ni 4h 2.50 .
12 Ni 4e 15 Ni 4h 2.63 .
12 Ni 4e 16 Ni 4h 2.63 .
13 Ni 4h 14 Ni 4h 3.74 .
13 Ni 4h 15 Ni 4h 2.66 .
13 Ni 4h 16 Ni 4h 4.11 .
14 Ni 4h 15 Ni 4h 2.66 .
14 Ni 4h 16 Ni 4h 4.11 .
15 Ni 4h 16 Ni 4h 2.96 .
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-16514
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