Material:

Al4Ni15

ID:

MMD-1534

Explore database:

Compounds with the same formula: Al4Ni15 (2 entries 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

Al4Ni15

The number of formula units per unit cell

1

The total number of atoms per unit cell

19

The number of inequivalent sites per unit cell

8

Structure search

MP

Lattice parameters:

a (Å)

3.5752

b (Å)

3.5752

c (Å)

17.2925

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

221.033

Density (g/cm3)

7.425

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-273.7 meV/atom

Formation energy above hull

90.5 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Al4Ni15

2 entries found

Compounds with the same elements: Al-Ni

13 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

4.93 μB/cell

Averaged magnetic moment

0.26 μB/atom

Magnetic polarization, Js = μ0Ms

0.26 T (= 206.9 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.01 MJ/m3 (= 0.02 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.47

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Al 2g 0.000000 0.000000 0.193582 -0.02 . .
2 Al 2g 0.000000 0.000000 0.400074 -0.02 . .
3 Al 2g 0.000000 0.000000 0.599926 -0.02 . .
4 Al 2g 0.000000 0.000000 0.806418 -0.02 . .
5 Ni 1c 0.500000 0.500000 0.000000 0.66 . .
6 Ni 2h 0.500000 0.500000 0.193864 0.30 . .
7 Ni 2h 0.500000 0.500000 0.399016 0.27 . .
8 Ni 2h 0.500000 0.500000 0.600984 0.27 . .
9 Ni 2h 0.500000 0.500000 0.806136 0.30 . .
10 Ni 4i 0.500000 0.000000 0.090279 0.51 . .
11 Ni 4i 0.500000 0.000000 0.297468 0.27 . .
12 Ni 4i 0.500000 0.000000 0.500000 0.24 . .
13 Ni 4i 0.500000 0.000000 0.702532 0.27 . .
14 Ni 4i 0.500000 0.000000 0.909721 0.51 . .
15 Ni 4i 0.000000 0.500000 0.090279 0.51 . .
16 Ni 4i 0.000000 0.500000 0.297468 0.27 . .
17 Ni 4i 0.000000 0.500000 0.500000 0.24 . .
18 Ni 2e 0.000000 0.500000 0.702532 0.27 . .
19 Ni 2e 0.000000 0.500000 0.909721 0.51 . .
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 2g 2 Al 2g 3.57 .
1 Al 2g 3 Al 2g 7.03 .
1 Al 2g 4 Al 2g 6.70 .
1 Al 2g 5 Ni 1c 4.19 .
1 Al 2g 6 Ni 2h 2.53 .
1 Al 2g 7 Ni 2h 4.36 .
1 Al 2g 8 Ni 2h 7.48 .
1 Al 2g 9 Ni 2h 7.16 .
1 Al 2g 10 Ni 4i 2.53 .
1 Al 2g 11 Ni 4i 2.53 .
1 Al 2g 12 Ni 4i 5.59 .
1 Al 2g 13 Ni 4i 8.68 .
1 Al 2g 14 Ni 4i 5.22 .
1 Al 2g 15 Ni 4i 2.53 .
1 Al 2g 16 Ni 4i 2.53 .
1 Al 2g 17 Ni 4i 5.59 .
1 Al 2g 18 Ni 2e 8.68 .
1 Al 2g 19 Ni 2e 5.22 .
2 Al 2g 3 Al 2g 3.46 .
2 Al 2g 4 Al 2g 7.03 .
2 Al 2g 5 Ni 1c 7.37 .
2 Al 2g 6 Ni 2h 4.37 .
2 Al 2g 7 Ni 2h 2.53 .
2 Al 2g 8 Ni 2h 4.30 .
2 Al 2g 9 Ni 2h 7.46 .
2 Al 2g 10 Ni 4i 5.65 .
2 Al 2g 11 Ni 4i 2.52 .
2 Al 2g 12 Ni 4i 2.49 .
2 Al 2g 13 Ni 4i 5.53 .
2 Al 2g 14 Ni 4i 8.67 .
2 Al 2g 15 Ni 4i 5.65 .
2 Al 2g 16 Ni 4i 2.52 .
2 Al 2g 17 Ni 4i 2.49 .
2 Al 2g 18 Ni 2e 5.53 .
2 Al 2g 19 Ni 2e 8.67 .
3 Al 2g 4 Al 2g 3.57 .
3 Al 2g 5 Ni 1c 7.37 .
3 Al 2g 6 Ni 2h 7.46 .
3 Al 2g 7 Ni 2h 4.30 .
3 Al 2g 8 Ni 2h 2.53 .
3 Al 2g 9 Ni 2h 4.37 .
3 Al 2g 10 Ni 4i 8.67 .
3 Al 2g 11 Ni 4i 5.53 .
3 Al 2g 12 Ni 4i 2.49 .
3 Al 2g 13 Ni 4i 2.52 .
3 Al 2g 14 Ni 4i 5.65 .
3 Al 2g 15 Ni 4i 8.67 .
3 Al 2g 16 Ni 4i 5.53 .
3 Al 2g 17 Ni 4i 2.49 .
3 Al 2g 18 Ni 2e 2.52 .
3 Al 2g 19 Ni 2e 5.65 .
4 Al 2g 5 Ni 1c 4.19 .
4 Al 2g 6 Ni 2h 7.16 .
4 Al 2g 7 Ni 2h 7.48 .
4 Al 2g 8 Ni 2h 4.36 .
4 Al 2g 9 Ni 2h 2.53 .
4 Al 2g 10 Ni 4i 5.22 .
4 Al 2g 11 Ni 4i 8.68 .
4 Al 2g 12 Ni 4i 5.59 .
4 Al 2g 13 Ni 4i 2.53 .
4 Al 2g 14 Ni 4i 2.53 .
4 Al 2g 15 Ni 4i 5.22 .
4 Al 2g 16 Ni 4i 8.68 .
4 Al 2g 17 Ni 4i 5.59 .
4 Al 2g 18 Ni 2e 2.53 .
4 Al 2g 19 Ni 2e 2.53 .
5 Ni 1c 6 Ni 2h 3.35 .
5 Ni 1c 7 Ni 2h 6.90 .
5 Ni 1c 8 Ni 2h 6.90 .
5 Ni 1c 9 Ni 2h 3.35 .
5 Ni 1c 10 Ni 4i 2.37 .
5 Ni 1c 11 Ni 4i 5.45 .
5 Ni 1c 12 Ni 4i 8.83 .
5 Ni 1c 13 Ni 4i 5.45 .
5 Ni 1c 14 Ni 4i 2.37 .
5 Ni 1c 15 Ni 4i 2.37 .
5 Ni 1c 16 Ni 4i 5.45 .
5 Ni 1c 17 Ni 4i 8.83 .
5 Ni 1c 18 Ni 2e 5.45 .
5 Ni 1c 19 Ni 2e 2.37 .
6 Ni 2h 7 Ni 2h 3.55 .
6 Ni 2h 8 Ni 2h 7.04 .
6 Ni 2h 9 Ni 2h 6.70 .
6 Ni 2h 10 Ni 4i 2.53 .
6 Ni 2h 11 Ni 4i 2.53 .
6 Ni 2h 12 Ni 4i 5.59 .
6 Ni 2h 13 Ni 4i 8.68 .
6 Ni 2h 14 Ni 4i 5.23 .
6 Ni 2h 15 Ni 4i 2.53 .
6 Ni 2h 16 Ni 4i 2.53 .
6 Ni 2h 17 Ni 4i 5.59 .
6 Ni 2h 18 Ni 2e 8.68 .
6 Ni 2h 19 Ni 2e 5.23 .
7 Ni 2h 8 Ni 2h 3.49 .
7 Ni 2h 9 Ni 2h 7.04 .
7 Ni 2h 10 Ni 4i 5.63 .
7 Ni 2h 11 Ni 4i 2.51 .
7 Ni 2h 12 Ni 4i 2.50 .
7 Ni 2h 13 Ni 4i 5.54 .
7 Ni 2h 14 Ni 4i 8.65 .
7 Ni 2h 15 Ni 4i 5.63 .
7 Ni 2h 16 Ni 4i 2.51 .
7 Ni 2h 17 Ni 4i 2.50 .
7 Ni 2h 18 Ni 2e 5.54 .
7 Ni 2h 19 Ni 2e 8.65 .
8 Ni 2h 9 Ni 2h 3.55 .
8 Ni 2h 10 Ni 4i 8.65 .
8 Ni 2h 11 Ni 4i 5.54 .
8 Ni 2h 12 Ni 4i 2.50 .
8 Ni 2h 13 Ni 4i 2.51 .
8 Ni 2h 14 Ni 4i 5.63 .
8 Ni 2h 15 Ni 4i 8.65 .
8 Ni 2h 16 Ni 4i 5.54 .
8 Ni 2h 17 Ni 4i 2.50 .
8 Ni 2h 18 Ni 2e 2.51 .
8 Ni 2h 19 Ni 2e 5.63 .
9 Ni 2h 10 Ni 4i 5.23 .
9 Ni 2h 11 Ni 4i 8.68 .
9 Ni 2h 12 Ni 4i 5.59 .
9 Ni 2h 13 Ni 4i 2.53 .
9 Ni 2h 14 Ni 4i 2.53 .
9 Ni 2h 15 Ni 4i 5.23 .
9 Ni 2h 16 Ni 4i 8.68 .
9 Ni 2h 17 Ni 4i 5.59 .
9 Ni 2h 18 Ni 2e 2.53 .
9 Ni 2h 19 Ni 2e 2.53 .
10 Ni 4i 11 Ni 4i 3.58 .
10 Ni 4i 12 Ni 4i 7.09 .
10 Ni 4i 13 Ni 4i 6.71 .
10 Ni 4i 14 Ni 4i 3.12 .
10 Ni 4i 15 Ni 4i 2.53 .
10 Ni 4i 16 Ni 4i 4.38 .
10 Ni 4i 17 Ni 4i 7.52 .
10 Ni 4i 18 Ni 2e 7.17 .
10 Ni 4i 19 Ni 2e 4.02 .
11 Ni 4i 12 Ni 4i 3.50 .
11 Ni 4i 13 Ni 4i 7.00 .
11 Ni 4i 14 Ni 4i 6.71 .
11 Ni 4i 15 Ni 4i 4.38 .
11 Ni 4i 16 Ni 4i 2.53 .
11 Ni 4i 17 Ni 4i 4.32 .
11 Ni 4i 18 Ni 2e 7.45 .
11 Ni 4i 19 Ni 2e 7.17 .
12 Ni 4i 13 Ni 4i 3.50 .
12 Ni 4i 14 Ni 4i 7.09 .
12 Ni 4i 15 Ni 4i 7.52 .
12 Ni 4i 16 Ni 4i 4.32 .
12 Ni 4i 17 Ni 4i 2.53 .
12 Ni 4i 18 Ni 2e 4.32 .
12 Ni 4i 19 Ni 2e 7.52 .
13 Ni 4i 14 Ni 4i 3.58 .
13 Ni 4i 15 Ni 4i 7.17 .
13 Ni 4i 16 Ni 4i 7.45 .
13 Ni 4i 17 Ni 4i 4.32 .
13 Ni 4i 18 Ni 2e 2.53 .
13 Ni 4i 19 Ni 2e 4.38 .
14 Ni 4i 15 Ni 4i 4.02 .
14 Ni 4i 16 Ni 4i 7.17 .
14 Ni 4i 17 Ni 4i 7.52 .
14 Ni 4i 18 Ni 2e 4.38 .
14 Ni 4i 19 Ni 2e 2.53 .
15 Ni 4i 16 Ni 4i 3.58 .
15 Ni 4i 17 Ni 4i 7.09 .
15 Ni 4i 18 Ni 2e 6.71 .
15 Ni 4i 19 Ni 2e 3.12 .
16 Ni 4i 17 Ni 4i 3.50 .
16 Ni 4i 18 Ni 2e 7.00 .
16 Ni 4i 19 Ni 2e 6.71 .
17 Ni 4i 18 Ni 2e 3.50 .
17 Ni 4i 19 Ni 2e 7.09 .
18 Ni 2e 19 Ni 2e 3.58 .
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) = (18, 18, 4) 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-1228713
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