Material:

Sc2AlCo3

ID:

MMD-1856

Explore database:

Compounds with the same formula: Sc2AlCo3 (1 entry found)
Compounds with the same elements: Sc-Al-Co (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

166

Hermann-Mauguin

R-3m

Hall

-R 3 2"

Point group

-3m

Structure data:

Normalized formula

Sc2AlCo3

The number of formula units per unit cell

3

The total number of atoms per unit cell

18

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

5.0974

b (Å)

5.0974

c (Å)

11.4016

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

256.566

Density (g/cm3)

5.702

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-419.7 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: Sc2AlCo3

1 entry found

Compounds with the same elements: Sc-Al-Co

3 entries found

Binary compounds in Sc-Al system

No entries found

Binary compounds in Sc-Co system

4 entries found

Binary compounds in Al-Co system

9 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

2.13 μB/cell

Averaged magnetic moment

0.12 μB/atom

Magnetic polarization, Js = μ0Ms

0.10 T (= 79.6 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 Sc 6c 0.666667 0.333333 0.960403 -0.05 . .
2 Sc 6c 0.666667 0.333333 0.706264 -0.05 . .
3 Sc 6c 0.333333 0.666667 0.293736 -0.05 . .
4 Sc 6c 0.333333 0.666667 0.039597 -0.05 . .
5 Sc 6c 0.000000 0.000000 0.627070 -0.05 . .
6 Sc 6c 0.000000 0.000000 0.372930 -0.05 . .
7 Al 3a 0.666667 0.333333 0.333333 -0.01 . .
8 Al 3a 0.333333 0.666667 0.666667 -0.01 . .
9 Al 3a 0.000000 0.000000 0.000000 -0.01 . .
10 Co 9d 0.333333 0.166667 0.166667 0.31 . .
11 Co 9d 0.833333 0.166667 0.166667 0.31 . .
12 Co 9d 0.833333 0.666667 0.166667 0.31 . .
13 Co 9d 0.000000 0.500000 0.500000 0.31 . .
14 Co 9d 0.500000 0.500000 0.500000 0.31 . .
15 Co 9d 0.500000 0.000000 0.500000 0.31 . .
16 Co 9d 0.666667 0.833333 0.833333 0.31 . .
17 Co 9d 0.166667 0.833333 0.833333 0.31 . .
18 Co 9d 0.166667 0.333333 0.833333 0.31 . .
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 Sc 6c 2 Sc 6c 2.90 .
1 Sc 6c 3 Sc 6c 4.81 .
1 Sc 6c 4 Sc 6c 3.08 .
1 Sc 6c 5 Sc 6c 4.81 .
1 Sc 6c 6 Sc 6c 5.55 .
1 Sc 6c 7 Al 3a 4.25 .
1 Sc 6c 8 Al 3a 4.46 .
1 Sc 6c 9 Al 3a 2.98 .
1 Sc 6c 10 Co 9d 2.77 .
1 Sc 6c 11 Co 9d 2.77 .
1 Sc 6c 12 Co 9d 2.77 .
1 Sc 6c 13 Co 9d 5.45 .
1 Sc 6c 14 Co 9d 5.45 .
1 Sc 6c 15 Co 9d 5.45 .
1 Sc 6c 16 Co 9d 2.93 .
1 Sc 6c 17 Co 9d 2.93 .
1 Sc 6c 18 Co 9d 2.93 .
2 Sc 6c 3 Sc 6c 5.55 .
2 Sc 6c 4 Sc 6c 4.81 .
2 Sc 6c 5 Sc 6c 3.08 .
2 Sc 6c 6 Sc 6c 4.81 .
2 Sc 6c 7 Al 3a 4.25 .
2 Sc 6c 8 Al 3a 2.98 .
2 Sc 6c 9 Al 3a 4.46 .
2 Sc 6c 10 Co 9d 5.45 .
2 Sc 6c 11 Co 9d 5.45 .
2 Sc 6c 12 Co 9d 5.45 .
2 Sc 6c 13 Co 9d 2.77 .
2 Sc 6c 14 Co 9d 2.77 .
2 Sc 6c 15 Co 9d 2.77 .
2 Sc 6c 16 Co 9d 2.93 .
2 Sc 6c 17 Co 9d 2.93 .
2 Sc 6c 18 Co 9d 2.93 .
3 Sc 6c 4 Sc 6c 2.90 .
3 Sc 6c 5 Sc 6c 4.81 .
3 Sc 6c 6 Sc 6c 3.08 .
3 Sc 6c 7 Al 3a 2.98 .
3 Sc 6c 8 Al 3a 4.25 .
3 Sc 6c 9 Al 3a 4.46 .
3 Sc 6c 10 Co 9d 2.93 .
3 Sc 6c 11 Co 9d 2.93 .
3 Sc 6c 12 Co 9d 2.93 .
3 Sc 6c 13 Co 9d 2.77 .
3 Sc 6c 14 Co 9d 2.77 .
3 Sc 6c 15 Co 9d 2.77 .
3 Sc 6c 16 Co 9d 5.45 .
3 Sc 6c 17 Co 9d 5.45 .
3 Sc 6c 18 Co 9d 5.45 .
4 Sc 6c 5 Sc 6c 5.55 .
4 Sc 6c 6 Sc 6c 4.81 .
4 Sc 6c 7 Al 3a 4.46 .
4 Sc 6c 8 Al 3a 4.25 .
4 Sc 6c 9 Al 3a 2.98 .
4 Sc 6c 10 Co 9d 2.93 .
4 Sc 6c 11 Co 9d 2.93 .
4 Sc 6c 12 Co 9d 2.93 .
4 Sc 6c 13 Co 9d 5.45 .
4 Sc 6c 14 Co 9d 5.45 .
4 Sc 6c 15 Co 9d 5.45 .
4 Sc 6c 16 Co 9d 2.77 .
4 Sc 6c 17 Co 9d 2.77 .
4 Sc 6c 18 Co 9d 2.77 .
5 Sc 6c 6 Sc 6c 2.90 .
5 Sc 6c 7 Al 3a 4.46 .
5 Sc 6c 8 Al 3a 2.98 .
5 Sc 6c 9 Al 3a 4.25 .
5 Sc 6c 10 Co 9d 5.45 .
5 Sc 6c 11 Co 9d 5.45 .
5 Sc 6c 12 Co 9d 5.45 .
5 Sc 6c 13 Co 9d 2.93 .
5 Sc 6c 14 Co 9d 2.93 .
5 Sc 6c 15 Co 9d 2.93 .
5 Sc 6c 16 Co 9d 2.77 .
5 Sc 6c 17 Co 9d 2.77 .
5 Sc 6c 18 Co 9d 2.77 .
6 Sc 6c 7 Al 3a 2.98 .
6 Sc 6c 8 Al 3a 4.46 .
6 Sc 6c 9 Al 3a 4.25 .
6 Sc 6c 10 Co 9d 2.77 .
6 Sc 6c 11 Co 9d 2.77 .
6 Sc 6c 12 Co 9d 2.77 .
6 Sc 6c 13 Co 9d 2.93 .
6 Sc 6c 14 Co 9d 2.93 .
6 Sc 6c 15 Co 9d 2.93 .
6 Sc 6c 16 Co 9d 5.45 .
6 Sc 6c 17 Co 9d 5.45 .
6 Sc 6c 18 Co 9d 5.45 .
7 Al 3a 8 Al 3a 4.81 .
7 Al 3a 9 Al 3a 4.81 .
7 Al 3a 10 Co 9d 2.40 .
7 Al 3a 11 Co 9d 2.40 .
7 Al 3a 12 Co 9d 2.40 .
7 Al 3a 13 Co 9d 2.40 .
7 Al 3a 14 Co 9d 2.40 .
7 Al 3a 15 Co 9d 2.40 .
7 Al 3a 16 Co 9d 6.24 .
7 Al 3a 17 Co 9d 6.24 .
7 Al 3a 18 Co 9d 6.24 .
8 Al 3a 9 Al 3a 4.81 .
8 Al 3a 10 Co 9d 6.24 .
8 Al 3a 11 Co 9d 6.24 .
8 Al 3a 12 Co 9d 6.24 .
8 Al 3a 13 Co 9d 2.40 .
8 Al 3a 14 Co 9d 2.40 .
8 Al 3a 15 Co 9d 2.40 .
8 Al 3a 16 Co 9d 2.40 .
8 Al 3a 17 Co 9d 2.40 .
8 Al 3a 18 Co 9d 2.40 .
9 Al 3a 10 Co 9d 2.40 .
9 Al 3a 11 Co 9d 2.40 .
9 Al 3a 12 Co 9d 2.40 .
9 Al 3a 13 Co 9d 6.24 .
9 Al 3a 14 Co 9d 6.24 .
9 Al 3a 15 Co 9d 6.24 .
9 Al 3a 16 Co 9d 2.40 .
9 Al 3a 17 Co 9d 2.40 .
9 Al 3a 18 Co 9d 2.40 .
10 Co 9d 11 Co 9d 2.55 .
10 Co 9d 12 Co 9d 2.55 .
10 Co 9d 13 Co 9d 4.81 .
10 Co 9d 14 Co 9d 4.08 .
10 Co 9d 15 Co 9d 4.08 .
10 Co 9d 16 Co 9d 4.81 .
10 Co 9d 17 Co 9d 4.08 .
10 Co 9d 18 Co 9d 4.08 .
11 Co 9d 12 Co 9d 2.55 .
11 Co 9d 13 Co 9d 4.08 .
11 Co 9d 14 Co 9d 4.81 .
11 Co 9d 15 Co 9d 4.08 .
11 Co 9d 16 Co 9d 4.08 .
11 Co 9d 17 Co 9d 4.81 .
11 Co 9d 18 Co 9d 4.08 .
12 Co 9d 13 Co 9d 4.08 .
12 Co 9d 14 Co 9d 4.08 .
12 Co 9d 15 Co 9d 4.81 .
12 Co 9d 16 Co 9d 4.08 .
12 Co 9d 17 Co 9d 4.08 .
12 Co 9d 18 Co 9d 4.81 .
13 Co 9d 14 Co 9d 2.55 .
13 Co 9d 15 Co 9d 2.55 .
13 Co 9d 16 Co 9d 4.81 .
13 Co 9d 17 Co 9d 4.08 .
13 Co 9d 18 Co 9d 4.08 .
14 Co 9d 15 Co 9d 2.55 .
14 Co 9d 16 Co 9d 4.08 .
14 Co 9d 17 Co 9d 4.81 .
14 Co 9d 18 Co 9d 4.08 .
15 Co 9d 16 Co 9d 4.08 .
15 Co 9d 17 Co 9d 4.08 .
15 Co 9d 18 Co 9d 4.81 .
16 Co 9d 17 Co 9d 2.55 .
16 Co 9d 18 Co 9d 2.55 .
17 Co 9d 18 Co 9d 2.55 .
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-1219430
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