Material:

Al2Cu2Ni

ID:

MMD-3319

Explore database:

Compounds with the same formula: Al2Cu2Ni (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

99

Hermann-Mauguin

P4mm

Hall

P 4 -2

Point group

4mm

Structure data:

Normalized formula

Al2Cu2Ni

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

10

Structure search

MP

Lattice parameters:

a (Å)

2.9584

b (Å)

2.9584

c (Å)

14.3119

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

125.261

Density (g/cm3)

6.357

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-262.8 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: Al2Cu2Ni

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

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 1a 0.000000 0.000000 0.996338 0.00 . .
2 Al 1a 0.000000 0.000000 0.191620 0.00 . .
3 Al 1a 0.000000 0.000000 0.399906 -0.00 . .
4 Al 1a 0.000000 0.000000 0.610400 -0.00 . .
5 Cu 1b 0.500000 0.500000 0.297041 0.00 . .
6 Cu 1b 0.500000 0.500000 0.503296 0.00 . .
7 Cu 1b 0.500000 0.500000 0.706335 0.00 . .
8 Cu 1b 0.500000 0.500000 0.896828 0.00 . .
9 Ni 1a 0.000000 0.000000 0.800881 0.00 . .
10 Ni 1b 0.500000 0.500000 0.097355 -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 1a 2 Al 1a 2.79 .
1 Al 1a 3 Al 1a 5.78 .
1 Al 1a 4 Al 1a 5.52 .
1 Al 1a 5 Cu 1b 4.79 .
1 Al 1a 6 Cu 1b 7.36 .
1 Al 1a 7 Cu 1b 4.65 .
1 Al 1a 8 Cu 1b 2.53 .
1 Al 1a 9 Ni 1a 2.80 .
1 Al 1a 10 Ni 1b 2.54 .
2 Al 1a 3 Al 1a 2.98 .
2 Al 1a 4 Al 1a 5.99 .
2 Al 1a 5 Cu 1b 2.58 .
2 Al 1a 6 Cu 1b 4.93 .
2 Al 1a 7 Cu 1b 7.25 .
2 Al 1a 8 Cu 1b 4.71 .
2 Al 1a 9 Ni 1a 5.59 .
2 Al 1a 10 Ni 1b 2.49 .
3 Al 1a 4 Al 1a 3.01 .
3 Al 1a 5 Cu 1b 2.56 .
3 Al 1a 6 Cu 1b 2.56 .
3 Al 1a 7 Cu 1b 4.86 .
3 Al 1a 8 Cu 1b 7.41 .
3 Al 1a 9 Ni 1a 5.74 .
3 Al 1a 10 Ni 1b 4.81 .
4 Al 1a 5 Cu 1b 4.95 .
4 Al 1a 6 Cu 1b 2.59 .
4 Al 1a 7 Cu 1b 2.50 .
4 Al 1a 8 Cu 1b 4.60 .
4 Al 1a 9 Ni 1a 2.73 .
4 Al 1a 10 Ni 1b 7.28 .
5 Cu 1b 6 Cu 1b 2.95 .
5 Cu 1b 7 Cu 1b 5.86 .
5 Cu 1b 8 Cu 1b 5.73 .
5 Cu 1b 9 Ni 1a 7.40 .
5 Cu 1b 10 Ni 1b 2.86 .
6 Cu 1b 7 Cu 1b 2.91 .
6 Cu 1b 8 Cu 1b 5.63 .
6 Cu 1b 9 Ni 1a 4.75 .
6 Cu 1b 10 Ni 1b 5.81 .
7 Cu 1b 8 Cu 1b 2.73 .
7 Cu 1b 9 Ni 1a 2.49 .
7 Cu 1b 10 Ni 1b 5.60 .
8 Cu 1b 9 Ni 1a 2.50 .
8 Cu 1b 10 Ni 1b 2.87 .
9 Ni 1a 10 Ni 1b 4.73 .
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-1228962
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