Material:

AlCo4

ID:

MMD-1368

Explore database:

Compounds with the same formula: AlCo4 (1 entry found)
Compounds with the same elements: Al-Co (9 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

166

Hermann-Mauguin

R-3m

Hall

-R 3 2"

Point group

-3m

Structure data:

Normalized formula

AlCo4

The number of formula units per unit cell

3

The total number of atoms per unit cell

15

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

2.5787

b (Å)

2.5787

c (Å)

29.9231

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

172.318

Density (g/cm3)

7.595

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-29.9 meV/atom

Formation energy above hull

207.8 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: AlCo4

1 entry found

Compounds with the same elements: Al-Co

9 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

17.79 μB/cell

Averaged magnetic moment

1.19 μB/atom

Magnetic polarization, Js = μ0Ms

1.20 T (= 954.9 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.53 MJ/m3 (= 0.57 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.68

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Al 3a 0.000000 0.000000 0.000000 -0.05 . .
2 Al 3a 0.666667 0.333333 0.333333 -0.05 . .
3 Al 3a 0.333333 0.666667 0.666667 -0.05 . .
4 Co 6c 0.666667 0.333333 0.932188 1.38 . .
5 Co 6c 0.333333 0.666667 0.866988 1.76 . .
6 Co 6c 0.000000 0.000000 0.799679 1.76 . .
7 Co 6c 0.666667 0.333333 0.734479 1.38 . .
8 Co 6c 0.333333 0.666667 0.265521 1.38 . .
9 Co 6c 0.000000 0.000000 0.200321 1.76 . .
10 Co 6c 0.666667 0.333333 0.133012 1.76 . .
11 Co 6c 0.333333 0.666667 0.067812 1.38 . .
12 Co 6c 0.000000 0.000000 0.598855 1.38 . .
13 Co 6c 0.666667 0.333333 0.533655 1.76 . .
14 Co 6c 0.333333 0.666667 0.466345 1.76 . .
15 Co 6c 0.000000 0.000000 0.401145 1.38 . .
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 3a 2 Al 3a 10.08 .
1 Al 3a 3 Al 3a 10.08 .
1 Al 3a 4 Co 6c 2.52 .
1 Al 3a 5 Co 6c 4.25 .
1 Al 3a 6 Co 6c 5.99 .
1 Al 3a 7 Co 6c 8.08 .
1 Al 3a 8 Co 6c 8.08 .
1 Al 3a 9 Co 6c 5.99 .
1 Al 3a 10 Co 6c 4.25 .
1 Al 3a 11 Co 6c 2.52 .
1 Al 3a 12 Co 6c 12.00 .
1 Al 3a 13 Co 6c 14.03 .
1 Al 3a 14 Co 6c 14.03 .
1 Al 3a 15 Co 6c 12.00 .
2 Al 3a 3 Al 3a 10.08 .
2 Al 3a 4 Co 6c 12.00 .
2 Al 3a 5 Co 6c 14.03 .
2 Al 3a 6 Co 6c 14.03 .
2 Al 3a 7 Co 6c 12.00 .
2 Al 3a 8 Co 6c 2.52 .
2 Al 3a 9 Co 6c 4.25 .
2 Al 3a 10 Co 6c 5.99 .
2 Al 3a 11 Co 6c 8.08 .
2 Al 3a 12 Co 6c 8.08 .
2 Al 3a 13 Co 6c 5.99 .
2 Al 3a 14 Co 6c 4.25 .
2 Al 3a 15 Co 6c 2.52 .
3 Al 3a 4 Co 6c 8.08 .
3 Al 3a 5 Co 6c 5.99 .
3 Al 3a 6 Co 6c 4.25 .
3 Al 3a 7 Co 6c 2.52 .
3 Al 3a 8 Co 6c 12.00 .
3 Al 3a 9 Co 6c 14.03 .
3 Al 3a 10 Co 6c 14.03 .
3 Al 3a 11 Co 6c 12.00 .
3 Al 3a 12 Co 6c 2.52 .
3 Al 3a 13 Co 6c 4.25 .
3 Al 3a 14 Co 6c 5.99 .
3 Al 3a 15 Co 6c 8.08 .
4 Co 6c 5 Co 6c 2.45 .
4 Co 6c 6 Co 6c 4.24 .
4 Co 6c 7 Co 6c 5.92 .
4 Co 6c 8 Co 6c 10.08 .
4 Co 6c 9 Co 6c 8.16 .
4 Co 6c 10 Co 6c 6.01 .
4 Co 6c 11 Co 6c 4.32 .
4 Co 6c 12 Co 6c 10.08 .
4 Co 6c 13 Co 6c 11.93 .
4 Co 6c 14 Co 6c 14.02 .
4 Co 6c 15 Co 6c 14.11 .
5 Co 6c 6 Co 6c 2.50 .
5 Co 6c 7 Co 6c 4.24 .
5 Co 6c 8 Co 6c 11.93 .
5 Co 6c 9 Co 6c 10.08 .
5 Co 6c 10 Co 6c 8.10 .
5 Co 6c 11 Co 6c 6.01 .
5 Co 6c 12 Co 6c 8.16 .
5 Co 6c 13 Co 6c 10.08 .
5 Co 6c 14 Co 6c 11.99 .
5 Co 6c 15 Co 6c 14.02 .
6 Co 6c 7 Co 6c 2.45 .
6 Co 6c 8 Co 6c 14.02 .
6 Co 6c 9 Co 6c 11.99 .
6 Co 6c 10 Co 6c 10.08 .
6 Co 6c 11 Co 6c 8.16 .
6 Co 6c 12 Co 6c 6.01 .
6 Co 6c 13 Co 6c 8.10 .
6 Co 6c 14 Co 6c 10.08 .
6 Co 6c 15 Co 6c 11.93 .
7 Co 6c 8 Co 6c 14.11 .
7 Co 6c 9 Co 6c 14.02 .
7 Co 6c 10 Co 6c 11.93 .
7 Co 6c 11 Co 6c 10.08 .
7 Co 6c 12 Co 6c 4.32 .
7 Co 6c 13 Co 6c 6.01 .
7 Co 6c 14 Co 6c 8.16 .
7 Co 6c 15 Co 6c 10.08 .
8 Co 6c 9 Co 6c 2.45 .
8 Co 6c 10 Co 6c 4.24 .
8 Co 6c 11 Co 6c 5.92 .
8 Co 6c 12 Co 6c 10.08 .
8 Co 6c 13 Co 6c 8.16 .
8 Co 6c 14 Co 6c 6.01 .
8 Co 6c 15 Co 6c 4.32 .
9 Co 6c 10 Co 6c 2.50 .
9 Co 6c 11 Co 6c 4.24 .
9 Co 6c 12 Co 6c 11.93 .
9 Co 6c 13 Co 6c 10.08 .
9 Co 6c 14 Co 6c 8.10 .
9 Co 6c 15 Co 6c 6.01 .
10 Co 6c 11 Co 6c 2.45 .
10 Co 6c 12 Co 6c 14.02 .
10 Co 6c 13 Co 6c 11.99 .
10 Co 6c 14 Co 6c 10.08 .
10 Co 6c 15 Co 6c 8.16 .
11 Co 6c 12 Co 6c 14.11 .
11 Co 6c 13 Co 6c 14.02 .
11 Co 6c 14 Co 6c 11.93 .
11 Co 6c 15 Co 6c 10.08 .
12 Co 6c 13 Co 6c 2.45 .
12 Co 6c 14 Co 6c 4.24 .
12 Co 6c 15 Co 6c 5.92 .
13 Co 6c 14 Co 6c 2.50 .
13 Co 6c 15 Co 6c 4.24 .
14 Co 6c 15 Co 6c 2.45 .
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:

Exchange coupling parameters

Individual exchange parameters:

Exchange coupling parameters

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (28, 28, 2) 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-1228933
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