Material:

ScAlCo

ID:

MMD-1855

Explore database:

Compounds with the same formula: ScAlCo (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

orthorhombic

Space group number

38

Hermann-Mauguin

Amm2

Hall

A 2 -2

Point group

mm2

Structure data:

Normalized formula

ScAlCo

The number of formula units per unit cell

8

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

7

Structure search

MP

Lattice parameters:

a (Å)

8.1445

b (Å)

5.1965

c (Å)

8.8172

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

373.170

Density (g/cm3)

4.659

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-477.2 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: ScAlCo

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

1.72 μB/cell

Averaged magnetic moment

0.07 μB/atom

Magnetic polarization, Js = μ0Ms

0.05 T (= 39.8 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 4c 0.500000 0.833378 0.295021 -0.02 . .
2 Sc 4c 0.500000 0.170749 0.173371 -0.04 . .
3 Sc 4c 0.500000 0.170749 0.826629 -0.04 . .
4 Sc 4c 0.500000 0.833378 0.704979 -0.02 . .
5 Sc 4c 0.000000 0.333378 0.295021 -0.02 . .
6 Sc 4c 0.000000 0.670749 0.173371 -0.04 . .
7 Sc 4c 0.000000 0.670749 0.826629 -0.04 . .
8 Sc 4c 0.000000 0.333378 0.704979 -0.02 . .
9 Al 4c 0.500000 0.493791 0.230536 -0.00 . .
10 Al 4c 0.500000 0.493791 0.769464 -0.00 . .
11 Al 4c 0.745373 0.088623 0.500000 0.00 . .
12 Al 4c 0.254627 0.088623 0.500000 0.00 . .
13 Al 4e 0.000000 0.993791 0.230536 -0.00 . .
14 Al 4e 0.000000 0.993791 0.769464 -0.00 . .
15 Al 4e 0.245373 0.588623 0.500000 0.00 . .
16 Al 4e 0.754627 0.588623 0.500000 0.00 . .
17 Co 2b 0.500000 0.334299 0.500000 0.01 . .
18 Co 2b 0.267385 0.909256 0.000000 0.31 . .
19 Co 4d 0.732615 0.909256 0.000000 0.31 . .
20 Co 4d 0.500000 0.673979 0.000000 0.49 . .
21 Co 4d 0.000000 0.834299 0.500000 0.01 . .
22 Co 4d 0.767385 0.409256 0.000000 0.31 . .
23 Co 2a 0.232615 0.409256 0.000000 0.31 . .
24 Co 2a 0.000000 0.173979 0.000000 0.49 . .
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 4c 2 Sc 4c 2.06 .
1 Sc 4c 3 Sc 4c 4.49 .
1 Sc 4c 4 Sc 4c 3.61 .
1 Sc 4c 5 Sc 4c 4.83 .
1 Sc 4c 6 Sc 4c 4.30 .
1 Sc 4c 7 Sc 4c 5.86 .
1 Sc 4c 8 Sc 4c 6.03 .
1 Sc 4c 9 Al 4c 1.85 .
1 Sc 4c 10 Al 4c 4.54 .
1 Sc 4c 11 Al 4c 3.00 .
1 Sc 4c 12 Al 4c 3.00 .
1 Sc 4c 13 Al 4e 4.20 .
1 Sc 4c 14 Al 4e 5.90 .
1 Sc 4c 15 Al 4e 3.03 .
1 Sc 4c 16 Al 4e 3.03 .
1 Sc 4c 17 Co 2b 3.16 .
1 Sc 4c 18 Co 2b 3.24 .
1 Sc 4c 19 Co 4d 3.24 .
1 Sc 4c 20 Co 4d 2.73 .
1 Sc 4c 21 Co 4d 4.46 .
1 Sc 4c 22 Co 4d 4.05 .
1 Sc 4c 23 Co 2a 4.05 .
1 Sc 4c 24 Co 2a 5.15 .
2 Sc 4c 3 Sc 4c 3.06 .
2 Sc 4c 4 Sc 4c 4.49 .
2 Sc 4c 5 Sc 4c 4.30 .
2 Sc 4c 6 Sc 4c 4.83 .
2 Sc 4c 7 Sc 4c 5.72 .
2 Sc 4c 8 Sc 4c 5.86 .
2 Sc 4c 9 Al 4c 1.75 .
2 Sc 4c 10 Al 4c 3.94 .
2 Sc 4c 11 Al 4c 3.53 .
2 Sc 4c 12 Al 4c 3.53 .
2 Sc 4c 13 Al 4e 4.21 .
2 Sc 4c 14 Al 4e 5.49 .
2 Sc 4c 15 Al 4e 4.16 .
2 Sc 4c 16 Al 4e 4.16 .
2 Sc 4c 17 Co 2b 3.00 .
2 Sc 4c 18 Co 2b 2.79 .
2 Sc 4c 19 Co 4d 2.79 .
2 Sc 4c 20 Co 4d 3.00 .
2 Sc 4c 21 Co 4d 5.29 .
2 Sc 4c 22 Co 4d 2.94 .
2 Sc 4c 23 Co 2a 2.94 .
2 Sc 4c 24 Co 2a 4.35 .
3 Sc 4c 4 Sc 4c 2.06 .
3 Sc 4c 5 Sc 4c 5.86 .
3 Sc 4c 6 Sc 4c 5.72 .
3 Sc 4c 7 Sc 4c 4.83 .
3 Sc 4c 8 Sc 4c 4.30 .
3 Sc 4c 9 Al 4c 3.94 .
3 Sc 4c 10 Al 4c 1.75 .
3 Sc 4c 11 Al 4c 3.53 .
3 Sc 4c 12 Al 4c 3.53 .
3 Sc 4c 13 Al 4e 5.49 .
3 Sc 4c 14 Al 4e 4.21 .
3 Sc 4c 15 Al 4e 4.16 .
3 Sc 4c 16 Al 4e 4.16 .
3 Sc 4c 17 Co 2b 3.00 .
3 Sc 4c 18 Co 2b 2.79 .
3 Sc 4c 19 Co 4d 2.79 .
3 Sc 4c 20 Co 4d 3.00 .
3 Sc 4c 21 Co 4d 5.29 .
3 Sc 4c 22 Co 4d 2.94 .
3 Sc 4c 23 Co 2a 2.94 .
3 Sc 4c 24 Co 2a 4.35 .
4 Sc 4c 5 Sc 4c 6.03 .
4 Sc 4c 6 Sc 4c 5.86 .
4 Sc 4c 7 Sc 4c 4.30 .
4 Sc 4c 8 Sc 4c 4.83 .
4 Sc 4c 9 Al 4c 4.54 .
4 Sc 4c 10 Al 4c 1.85 .
4 Sc 4c 11 Al 4c 3.00 .
4 Sc 4c 12 Al 4c 3.00 .
4 Sc 4c 13 Al 4e 5.90 .
4 Sc 4c 14 Al 4e 4.20 .
4 Sc 4c 15 Al 4e 3.03 .
4 Sc 4c 16 Al 4e 3.03 .
4 Sc 4c 17 Co 2b 3.16 .
4 Sc 4c 18 Co 2b 3.24 .
4 Sc 4c 19 Co 4d 3.24 .
4 Sc 4c 20 Co 4d 2.73 .
4 Sc 4c 21 Co 4d 4.46 .
4 Sc 4c 22 Co 4d 4.05 .
4 Sc 4c 23 Co 2a 4.05 .
4 Sc 4c 24 Co 2a 5.15 .
5 Sc 4c 6 Sc 4c 2.06 .
5 Sc 4c 7 Sc 4c 4.49 .
5 Sc 4c 8 Sc 4c 3.61 .
5 Sc 4c 9 Al 4c 4.20 .
5 Sc 4c 10 Al 4c 5.90 .
5 Sc 4c 11 Al 4c 3.03 .
5 Sc 4c 12 Al 4c 3.03 .
5 Sc 4c 13 Al 4e 1.85 .
5 Sc 4c 14 Al 4e 4.54 .
5 Sc 4c 15 Al 4e 3.00 .
5 Sc 4c 16 Al 4e 3.00 .
5 Sc 4c 17 Co 2b 4.46 .
5 Sc 4c 18 Co 2b 4.05 .
5 Sc 4c 19 Co 4d 4.05 .
5 Sc 4c 20 Co 4d 5.15 .
5 Sc 4c 21 Co 4d 3.16 .
5 Sc 4c 22 Co 4d 3.24 .
5 Sc 4c 23 Co 2a 3.24 .
5 Sc 4c 24 Co 2a 2.73 .
6 Sc 4c 7 Sc 4c 3.06 .
6 Sc 4c 8 Sc 4c 4.49 .
6 Sc 4c 9 Al 4c 4.21 .
6 Sc 4c 10 Al 4c 5.49 .
6 Sc 4c 11 Al 4c 4.16 .
6 Sc 4c 12 Al 4c 4.16 .
6 Sc 4c 13 Al 4e 1.75 .
6 Sc 4c 14 Al 4e 3.94 .
6 Sc 4c 15 Al 4e 3.53 .
6 Sc 4c 16 Al 4e 3.53 .
6 Sc 4c 17 Co 2b 5.29 .
6 Sc 4c 18 Co 2b 2.94 .
6 Sc 4c 19 Co 4d 2.94 .
6 Sc 4c 20 Co 4d 4.35 .
6 Sc 4c 21 Co 4d 3.00 .
6 Sc 4c 22 Co 4d 2.79 .
6 Sc 4c 23 Co 2a 2.79 .
6 Sc 4c 24 Co 2a 3.00 .
7 Sc 4c 8 Sc 4c 2.06 .
7 Sc 4c 9 Al 4c 5.49 .
7 Sc 4c 10 Al 4c 4.21 .
7 Sc 4c 11 Al 4c 4.16 .
7 Sc 4c 12 Al 4c 4.16 .
7 Sc 4c 13 Al 4e 3.94 .
7 Sc 4c 14 Al 4e 1.75 .
7 Sc 4c 15 Al 4e 3.53 .
7 Sc 4c 16 Al 4e 3.53 .
7 Sc 4c 17 Co 2b 5.29 .
7 Sc 4c 18 Co 2b 2.94 .
7 Sc 4c 19 Co 4d 2.94 .
7 Sc 4c 20 Co 4d 4.35 .
7 Sc 4c 21 Co 4d 3.00 .
7 Sc 4c 22 Co 4d 2.79 .
7 Sc 4c 23 Co 2a 2.79 .
7 Sc 4c 24 Co 2a 3.00 .
8 Sc 4c 9 Al 4c 5.90 .
8 Sc 4c 10 Al 4c 4.20 .
8 Sc 4c 11 Al 4c 3.03 .
8 Sc 4c 12 Al 4c 3.03 .
8 Sc 4c 13 Al 4e 4.54 .
8 Sc 4c 14 Al 4e 1.85 .
8 Sc 4c 15 Al 4e 3.00 .
8 Sc 4c 16 Al 4e 3.00 .
8 Sc 4c 17 Co 2b 4.46 .
8 Sc 4c 18 Co 2b 4.05 .
8 Sc 4c 19 Co 4d 4.05 .
8 Sc 4c 20 Co 4d 5.15 .
8 Sc 4c 21 Co 4d 3.16 .
8 Sc 4c 22 Co 4d 3.24 .
8 Sc 4c 23 Co 2a 3.24 .
8 Sc 4c 24 Co 2a 2.73 .
9 Al 4c 10 Al 4c 4.07 .
9 Al 4c 11 Al 4c 3.75 .
9 Al 4c 12 Al 4c 3.75 .
9 Al 4c 13 Al 4e 4.83 .
9 Al 4c 14 Al 4e 6.31 .
9 Al 4c 15 Al 4e 3.19 .
9 Al 4c 16 Al 4e 3.19 .
9 Al 4c 17 Co 2b 2.52 .
9 Al 4c 18 Co 2b 3.52 .
9 Al 4c 19 Co 4d 3.52 .
9 Al 4c 20 Co 4d 2.24 .
9 Al 4c 21 Co 4d 5.04 .
9 Al 4c 22 Co 4d 3.01 .
9 Al 4c 23 Co 2a 3.01 .
9 Al 4c 24 Co 2a 4.85 .
10 Al 4c 11 Al 4c 3.75 .
10 Al 4c 12 Al 4c 3.75 .
10 Al 4c 13 Al 4e 6.31 .
10 Al 4c 14 Al 4e 4.83 .
10 Al 4c 15 Al 4e 3.19 .
10 Al 4c 16 Al 4e 3.19 .
10 Al 4c 17 Co 2b 2.52 .
10 Al 4c 18 Co 2b 3.52 .
10 Al 4c 19 Co 4d 3.52 .
10 Al 4c 20 Co 4d 2.24 .
10 Al 4c 21 Co 4d 5.04 .
10 Al 4c 22 Co 4d 3.01 .
10 Al 4c 23 Co 2a 3.01 .
10 Al 4c 24 Co 2a 4.85 .
11 Al 4c 12 Al 4c 4.00 .
11 Al 4c 13 Al 4e 3.19 .
11 Al 4c 14 Al 4e 3.19 .
11 Al 4c 15 Al 4e 4.83 .
11 Al 4c 16 Al 4e 2.60 .
11 Al 4c 17 Co 2b 2.37 .
11 Al 4c 18 Co 2b 5.95 .
11 Al 4c 19 Co 4d 4.51 .
11 Al 4c 20 Co 4d 5.30 .
11 Al 4c 21 Co 4d 2.46 .
11 Al 4c 22 Co 4d 4.72 .
11 Al 4c 23 Co 2a 6.16 .
11 Al 4c 24 Co 2a 4.89 .
12 Al 4c 13 Al 4e 3.19 .
12 Al 4c 14 Al 4e 3.19 .
12 Al 4c 15 Al 4e 2.60 .
12 Al 4c 16 Al 4e 4.83 .
12 Al 4c 17 Co 2b 2.37 .
12 Al 4c 18 Co 2b 4.51 .
12 Al 4c 19 Co 4d 5.95 .
12 Al 4c 20 Co 4d 5.30 .
12 Al 4c 21 Co 4d 2.46 .
12 Al 4c 22 Co 4d 6.16 .
12 Al 4c 23 Co 2a 4.72 .
12 Al 4c 24 Co 2a 4.89 .
13 Al 4e 14 Al 4e 4.07 .
13 Al 4e 15 Al 4e 3.75 .
13 Al 4e 16 Al 4e 3.75 .
13 Al 4e 17 Co 2b 5.04 .
13 Al 4e 18 Co 2b 3.01 .
13 Al 4e 19 Co 4d 3.01 .
13 Al 4e 20 Co 4d 4.85 .
13 Al 4e 21 Co 4d 2.52 .
13 Al 4e 22 Co 4d 3.52 .
13 Al 4e 23 Co 2a 3.52 .
13 Al 4e 24 Co 2a 2.24 .
14 Al 4e 15 Al 4e 3.75 .
14 Al 4e 16 Al 4e 3.75 .
14 Al 4e 17 Co 2b 5.04 .
14 Al 4e 18 Co 2b 3.01 .
14 Al 4e 19 Co 4d 3.01 .
14 Al 4e 20 Co 4d 4.85 .
14 Al 4e 21 Co 4d 2.52 .
14 Al 4e 22 Co 4d 3.52 .
14 Al 4e 23 Co 2a 3.52 .
14 Al 4e 24 Co 2a 2.24 .
15 Al 4e 16 Al 4e 4.00 .
15 Al 4e 17 Co 2b 2.46 .
15 Al 4e 18 Co 2b 4.72 .
15 Al 4e 19 Co 4d 6.16 .
15 Al 4e 20 Co 4d 4.89 .
15 Al 4e 21 Co 4d 2.37 .
15 Al 4e 22 Co 4d 5.95 .
15 Al 4e 23 Co 2a 4.51 .
15 Al 4e 24 Co 2a 5.30 .
16 Al 4e 17 Co 2b 2.46 .
16 Al 4e 18 Co 2b 6.16 .
16 Al 4e 19 Co 4d 4.72 .
16 Al 4e 20 Co 4d 4.89 .
16 Al 4e 21 Co 4d 2.37 .
16 Al 4e 22 Co 4d 4.51 .
16 Al 4e 23 Co 2a 5.95 .
16 Al 4e 24 Co 2a 5.30 .
17 Co 2b 18 Co 2b 5.28 .
17 Co 2b 19 Co 4d 5.28 .
17 Co 2b 20 Co 4d 4.75 .
17 Co 2b 21 Co 4d 4.83 .
17 Co 2b 22 Co 4d 4.93 .
17 Co 2b 23 Co 2a 4.93 .
17 Co 2b 24 Co 2a 6.06 .
18 Co 2b 19 Co 4d 3.79 .
18 Co 2b 20 Co 4d 2.25 .
18 Co 2b 21 Co 4d 4.93 .
18 Co 2b 22 Co 4d 4.83 .
18 Co 2b 23 Co 2a 2.61 .
18 Co 2b 24 Co 2a 2.58 .
19 Co 4d 20 Co 4d 2.25 .
19 Co 4d 21 Co 4d 4.93 .
19 Co 4d 22 Co 4d 2.61 .
19 Co 4d 23 Co 2a 4.83 .
19 Co 4d 24 Co 2a 2.58 .
20 Co 4d 21 Co 4d 6.06 .
20 Co 4d 22 Co 4d 2.58 .
20 Co 4d 23 Co 2a 2.58 .
20 Co 4d 24 Co 2a 4.83 .
21 Co 4d 22 Co 4d 5.28 .
21 Co 4d 23 Co 2a 5.28 .
21 Co 4d 24 Co 2a 4.75 .
22 Co 4d 23 Co 2a 3.79 .
22 Co 4d 24 Co 2a 2.25 .
23 Co 2a 24 Co 2a 2.25 .
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-1219393
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