Material:

AlCuNi6

ID:

MMD-3318

Explore database:

Compounds with the same formula: AlCuNi6 (1 entry found)
Compounds with the same elements: Al-Cu-Ni (2 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

AlCuNi6

The number of formula units per unit cell

1

The total number of atoms per unit cell

8

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

3.5428

b (Å)

3.5428

c (Å)

7.0913

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

89.004

Density (g/cm3)

8.259

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-185.7 meV/atom

Formation energy above hull

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: AlCuNi6

1 entry found

Compounds with the same elements: Al-Cu-Ni

2 entries found

Binary compounds in Al-Cu system

No entries found

Binary compounds in Al-Ni system

13 entries found

Binary compounds in Cu-Ni system

6 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

2.28 μB/cell

Averaged magnetic moment

0.28 μB/atom

Magnetic polarization, Js = μ0Ms

0.30 T (= 238.7 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 1a 0.000000 0.000000 0.000000 -0.02 . .
2 Cu 1b 0.000000 0.000000 0.500000 0.04 . .
3 Ni 1c 0.500000 0.500000 0.000000 0.34 . .
4 Ni 1d 0.500000 0.500000 0.500000 0.47 . .
5 Ni 4i 0.500000 0.000000 0.250600 0.40 . .
6 Ni 4i 0.500000 0.000000 0.749400 0.40 . .
7 Ni 4i 0.000000 0.500000 0.250600 0.40 . .
8 Ni 4i 0.000000 0.500000 0.749400 0.40 . .
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 1a 2 Cu 1b 3.55 .
1 Al 1a 3 Ni 1c 2.51 .
1 Al 1a 4 Ni 1d 4.34 .
1 Al 1a 5 Ni 4i 2.51 .
1 Al 1a 6 Ni 4i 2.51 .
1 Al 1a 7 Ni 4i 2.51 .
1 Al 1a 8 Ni 4i 2.51 .
2 Cu 1b 3 Ni 1c 4.34 .
2 Cu 1b 4 Ni 1d 2.51 .
2 Cu 1b 5 Ni 4i 2.50 .
2 Cu 1b 6 Ni 4i 2.50 .
2 Cu 1b 7 Ni 4i 2.50 .
2 Cu 1b 8 Ni 4i 2.50 .
3 Ni 1c 4 Ni 1d 3.55 .
3 Ni 1c 5 Ni 4i 2.51 .
3 Ni 1c 6 Ni 4i 2.51 .
3 Ni 1c 7 Ni 4i 2.51 .
3 Ni 1c 8 Ni 4i 2.51 .
4 Ni 1d 5 Ni 4i 2.50 .
4 Ni 1d 6 Ni 4i 2.50 .
4 Ni 1d 7 Ni 4i 2.50 .
4 Ni 1d 8 Ni 4i 2.50 .
5 Ni 4i 6 Ni 4i 3.54 .
5 Ni 4i 7 Ni 4i 2.51 .
5 Ni 4i 8 Ni 4i 4.33 .
6 Ni 4i 7 Ni 4i 4.33 .
6 Ni 4i 8 Ni 4i 2.51 .
7 Ni 4i 8 Ni 4i 3.54 .
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-1228938
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