Material:

Al6CoCu3

ID:

MMD-1886

Explore database:

Compounds with the same formula: Al6CoCu3 (1 entry found)
Compounds with the same elements: Al-Co-Cu (3 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

trigonal

Space group number

156

Hermann-Mauguin

P3m1

Hall

P 3 -2"

Point group

3m

Structure data:

Normalized formula

Al6CoCu3

The number of formula units per unit cell

1

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)

4.1048

b (Å)

4.1048

c (Å)

9.9436

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

145.094

Density (g/cm3)

4.709

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-304.1 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: Al6CoCu3

1 entry found

Compounds with the same elements: Al-Co-Cu

3 entries found

Binary compounds in Al-Co system

9 entries found

Binary compounds in Al-Cu system

No entries found

Binary compounds in Co-Cu system

1 entry 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 0.666667 0.333333 0.188247 0.00 . .
2 Al 1a 0.666667 0.333333 0.672677 0.00 . .
3 Al 1b 0.000000 0.000000 0.329054 -0.00 . .
4 Al 1b 0.000000 0.000000 0.822679 -0.00 . .
5 Al 1c 0.333333 0.666667 0.004612 -0.00 . .
6 Al 1c 0.333333 0.666667 0.472911 -0.00 . .
7 Co 1a 0.666667 0.333333 0.429990 0.00 . .
8 Cu 1a 0.666667 0.333333 0.926070 -0.00 . .
9 Cu 1b 0.000000 0.000000 0.077286 -0.00 . .
10 Cu 1b 0.000000 0.000000 0.576473 -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 4.82 .
1 Al 1a 3 Al 1b 2.75 .
1 Al 1a 4 Al 1b 4.34 .
1 Al 1a 5 Al 1c 2.99 .
1 Al 1a 6 Al 1c 3.69 .
1 Al 1a 7 Co 1a 2.40 .
1 Al 1a 8 Cu 1a 2.61 .
1 Al 1a 9 Cu 1b 2.61 .
1 Al 1a 10 Cu 1b 4.53 .
2 Al 1a 3 Al 1b 4.16 .
2 Al 1a 4 Al 1b 2.80 .
2 Al 1a 5 Al 1c 4.06 .
2 Al 1a 6 Al 1c 3.09 .
2 Al 1a 7 Co 1a 2.41 .
2 Al 1a 8 Cu 1a 2.52 .
2 Al 1a 9 Cu 1b 4.67 .
2 Al 1a 10 Cu 1b 2.56 .
3 Al 1b 4 Al 1b 4.91 .
3 Al 1b 5 Al 1c 4.00 .
3 Al 1b 6 Al 1c 2.77 .
3 Al 1b 7 Co 1a 2.57 .
3 Al 1b 8 Cu 1a 4.66 .
3 Al 1b 9 Cu 1b 2.50 .
3 Al 1b 10 Cu 1b 2.46 .
4 Al 1b 5 Al 1c 2.98 .
4 Al 1b 6 Al 1c 4.21 .
4 Al 1b 7 Co 1a 4.57 .
4 Al 1b 8 Cu 1a 2.58 .
4 Al 1b 9 Cu 1b 2.53 .
4 Al 1b 10 Cu 1b 2.45 .
5 Al 1c 6 Al 1c 4.66 .
5 Al 1c 7 Co 1a 4.85 .
5 Al 1c 8 Cu 1a 2.50 .
5 Al 1c 9 Cu 1b 2.48 .
5 Al 1c 10 Cu 1b 4.87 .
6 Al 1c 7 Co 1a 2.41 .
6 Al 1c 8 Cu 1a 5.09 .
6 Al 1c 9 Cu 1b 4.59 .
6 Al 1c 10 Cu 1b 2.58 .
7 Co 1a 8 Cu 1a 4.93 .
7 Co 1a 9 Cu 1b 4.23 .
7 Co 1a 10 Cu 1b 2.78 .
8 Cu 1a 9 Cu 1b 2.81 .
8 Cu 1a 10 Cu 1b 4.21 .
9 Cu 1b 10 Cu 1b 4.96 .
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-1228194
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