Material:

Sc(AlFe)6

ID:

MMD-2219

Explore database:

Compounds with the same formula: Sc(AlFe)6 (1 entry found)
Compounds with the same elements: Sc-Al-Fe (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

orthorhombic

Space group number

71

Hermann-Mauguin

Immm

Hall

-I 2 2

Point group

mmm

Structure data:

Normalized formula

Sc(AlFe)6

The number of formula units per unit cell

2

The total number of atoms per unit cell

26

The number of inequivalent sites per unit cell

6

Structure search

MP

Lattice parameters:

a (Å)

4.9544

b (Å)

8.4204

c (Å)

8.5655

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

357.338

Density (g/cm3)

5.037

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-402.1 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: Sc(AlFe)6

1 entry found

Compounds with the same elements: Sc-Al-Fe

2 entries found

Binary compounds in Sc-Al system

No entries found

Binary compounds in Sc-Fe system

5 entries found

Binary compounds in Al-Fe system

10 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

19.61 μB/cell

Averaged magnetic moment

0.75 μB/atom

Magnetic polarization, Js = μ0Ms

0.64 T (= 509.3 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 2b 0.000000 0.500000 0.500000 -0.17 . .
2 Sc 2b 0.500000 0.000000 0.000000 -0.17 . .
3 Al 4i 0.000000 0.000000 0.182287 -0.05 . .
4 Al 4i 0.000000 0.000000 0.817713 -0.05 . .
5 Al 4i 0.500000 0.500000 0.682287 -0.05 . .
6 Al 4i 0.500000 0.500000 0.317713 -0.05 . .
7 Al 4h 0.000000 0.167759 0.500000 -0.04 . .
8 Al 4h 0.000000 0.832241 0.500000 -0.04 . .
9 Al 4h 0.500000 0.667759 0.000000 -0.04 . .
10 Al 4h 0.500000 0.332241 0.000000 -0.04 . .
11 Al 4j 0.000000 0.500000 0.157109 -0.05 . .
12 Al 4j 0.000000 0.500000 0.842891 -0.05 . .
13 Al 4j 0.500000 0.000000 0.657109 -0.05 . .
14 Al 4j 0.500000 0.000000 0.342891 -0.05 . .
15 Fe 8k 0.250000 0.250000 0.250000 1.75 . .
16 Fe 8k 0.750000 0.750000 0.750000 1.75 . .
17 Fe 8k 0.750000 0.750000 0.250000 1.75 . .
18 Fe 8k 0.250000 0.250000 0.750000 1.75 . .
19 Fe 8k 0.250000 0.750000 0.750000 1.75 . .
20 Fe 8k 0.750000 0.250000 0.250000 1.75 . .
21 Fe 8k 0.750000 0.250000 0.750000 1.75 . .
22 Fe 8k 0.250000 0.750000 0.250000 1.75 . .
23 Fe 4g 0.000000 0.240933 0.000000 1.79 . .
24 Fe 4g 0.000000 0.759067 0.000000 1.79 . .
25 Fe 4g 0.500000 0.740933 0.500000 1.79 . .
26 Fe 4g 0.500000 0.259067 0.500000 1.79 . .
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 2b 2 Sc 2b 6.50 .
1 Sc 2b 3 Al 4i 5.01 .
1 Sc 2b 4 Al 4i 5.01 .
1 Sc 2b 5 Al 4i 2.93 .
1 Sc 2b 6 Al 4i 2.93 .
1 Sc 2b 7 Al 4h 2.80 .
1 Sc 2b 8 Al 4h 2.80 .
1 Sc 2b 9 Al 4h 5.15 .
1 Sc 2b 10 Al 4h 5.15 .
1 Sc 2b 11 Al 4j 2.94 .
1 Sc 2b 12 Al 4j 2.94 .
1 Sc 2b 13 Al 4j 5.07 .
1 Sc 2b 14 Al 4j 5.07 .
1 Sc 2b 15 Fe 8k 3.25 .
1 Sc 2b 16 Fe 8k 3.25 .
1 Sc 2b 17 Fe 8k 3.25 .
1 Sc 2b 18 Fe 8k 3.25 .
1 Sc 2b 19 Fe 8k 3.25 .
1 Sc 2b 20 Fe 8k 3.25 .
1 Sc 2b 21 Fe 8k 3.25 .
1 Sc 2b 22 Fe 8k 3.25 .
1 Sc 2b 23 Fe 4g 4.81 .
1 Sc 2b 24 Fe 4g 4.81 .
1 Sc 2b 25 Fe 4g 3.20 .
1 Sc 2b 26 Fe 4g 3.20 .
2 Sc 2b 3 Al 4i 2.93 .
2 Sc 2b 4 Al 4i 2.93 .
2 Sc 2b 5 Al 4i 5.01 .
2 Sc 2b 6 Al 4i 5.01 .
2 Sc 2b 7 Al 4h 5.15 .
2 Sc 2b 8 Al 4h 5.15 .
2 Sc 2b 9 Al 4h 2.80 .
2 Sc 2b 10 Al 4h 2.80 .
2 Sc 2b 11 Al 4j 5.07 .
2 Sc 2b 12 Al 4j 5.07 .
2 Sc 2b 13 Al 4j 2.94 .
2 Sc 2b 14 Al 4j 2.94 .
2 Sc 2b 15 Fe 8k 3.25 .
2 Sc 2b 16 Fe 8k 3.25 .
2 Sc 2b 17 Fe 8k 3.25 .
2 Sc 2b 18 Fe 8k 3.25 .
2 Sc 2b 19 Fe 8k 3.25 .
2 Sc 2b 20 Fe 8k 3.25 .
2 Sc 2b 21 Fe 8k 3.25 .
2 Sc 2b 22 Fe 8k 3.25 .
2 Sc 2b 23 Fe 4g 3.20 .
2 Sc 2b 24 Fe 4g 3.20 .
2 Sc 2b 25 Fe 4g 4.81 .
2 Sc 2b 26 Fe 4g 4.81 .
3 Al 4i 4 Al 4i 3.12 .
3 Al 4i 5 Al 4i 6.50 .
3 Al 4i 6 Al 4i 5.02 .
3 Al 4i 7 Al 4h 3.07 .
3 Al 4i 8 Al 4h 3.07 .
3 Al 4i 9 Al 4h 4.05 .
3 Al 4i 10 Al 4h 4.05 .
3 Al 4i 11 Al 4j 4.22 .
3 Al 4i 12 Al 4j 5.12 .
3 Al 4i 13 Al 4j 4.76 .
3 Al 4i 14 Al 4j 2.83 .
3 Al 4i 15 Fe 8k 2.51 .
3 Al 4i 16 Fe 8k 4.44 .
3 Al 4i 17 Fe 8k 2.51 .
3 Al 4i 18 Fe 8k 4.44 .
3 Al 4i 19 Fe 8k 4.44 .
3 Al 4i 20 Fe 8k 2.51 .
3 Al 4i 21 Fe 8k 4.44 .
3 Al 4i 22 Fe 8k 2.51 .
3 Al 4i 23 Fe 4g 2.56 .
3 Al 4i 24 Fe 4g 2.56 .
3 Al 4i 25 Fe 4g 4.28 .
3 Al 4i 26 Fe 4g 4.28 .
4 Al 4i 5 Al 4i 5.02 .
4 Al 4i 6 Al 4i 6.50 .
4 Al 4i 7 Al 4h 3.07 .
4 Al 4i 8 Al 4h 3.07 .
4 Al 4i 9 Al 4h 4.05 .
4 Al 4i 10 Al 4h 4.05 .
4 Al 4i 11 Al 4j 5.12 .
4 Al 4i 12 Al 4j 4.22 .
4 Al 4i 13 Al 4j 2.83 .
4 Al 4i 14 Al 4j 4.76 .
4 Al 4i 15 Fe 8k 4.44 .
4 Al 4i 16 Fe 8k 2.51 .
4 Al 4i 17 Fe 8k 4.44 .
4 Al 4i 18 Fe 8k 2.51 .
4 Al 4i 19 Fe 8k 2.51 .
4 Al 4i 20 Fe 8k 4.44 .
4 Al 4i 21 Fe 8k 2.51 .
4 Al 4i 22 Fe 8k 4.44 .
4 Al 4i 23 Fe 4g 2.56 .
4 Al 4i 24 Fe 4g 2.56 .
4 Al 4i 25 Fe 4g 4.28 .
4 Al 4i 26 Fe 4g 4.28 .
5 Al 4i 6 Al 4i 3.12 .
5 Al 4i 7 Al 4h 4.05 .
5 Al 4i 8 Al 4h 4.05 .
5 Al 4i 9 Al 4h 3.07 .
5 Al 4i 10 Al 4h 3.07 .
5 Al 4i 11 Al 4j 4.76 .
5 Al 4i 12 Al 4j 2.83 .
5 Al 4i 13 Al 4j 4.22 .
5 Al 4i 14 Al 4j 5.12 .
5 Al 4i 15 Fe 8k 4.44 .
5 Al 4i 16 Fe 8k 2.51 .
5 Al 4i 17 Fe 8k 4.44 .
5 Al 4i 18 Fe 8k 2.51 .
5 Al 4i 19 Fe 8k 2.51 .
5 Al 4i 20 Fe 8k 4.44 .
5 Al 4i 21 Fe 8k 2.51 .
5 Al 4i 22 Fe 8k 4.44 .
5 Al 4i 23 Fe 4g 4.28 .
5 Al 4i 24 Fe 4g 4.28 .
5 Al 4i 25 Fe 4g 2.56 .
5 Al 4i 26 Fe 4g 2.56 .
6 Al 4i 7 Al 4h 4.05 .
6 Al 4i 8 Al 4h 4.05 .
6 Al 4i 9 Al 4h 3.07 .
6 Al 4i 10 Al 4h 3.07 .
6 Al 4i 11 Al 4j 2.83 .
6 Al 4i 12 Al 4j 4.76 .
6 Al 4i 13 Al 4j 5.12 .
6 Al 4i 14 Al 4j 4.22 .
6 Al 4i 15 Fe 8k 2.51 .
6 Al 4i 16 Fe 8k 4.44 .
6 Al 4i 17 Fe 8k 2.51 .
6 Al 4i 18 Fe 8k 4.44 .
6 Al 4i 19 Fe 8k 4.44 .
6 Al 4i 20 Fe 8k 2.51 .
6 Al 4i 21 Fe 8k 4.44 .
6 Al 4i 22 Fe 8k 2.51 .
6 Al 4i 23 Fe 4g 4.28 .
6 Al 4i 24 Fe 4g 4.28 .
6 Al 4i 25 Fe 4g 2.56 .
6 Al 4i 26 Fe 4g 2.56 .
7 Al 4h 8 Al 4h 2.83 .
7 Al 4h 9 Al 4h 6.50 .
7 Al 4h 10 Al 4h 5.14 .
7 Al 4h 11 Al 4j 4.06 .
7 Al 4h 12 Al 4j 4.06 .
7 Al 4h 13 Al 4j 3.15 .
7 Al 4h 14 Al 4j 3.15 .
7 Al 4h 15 Fe 8k 2.57 .
7 Al 4h 16 Fe 8k 4.30 .
7 Al 4h 17 Fe 8k 4.30 .
7 Al 4h 18 Fe 8k 2.57 .
7 Al 4h 19 Fe 8k 4.30 .
7 Al 4h 20 Fe 8k 2.57 .
7 Al 4h 21 Fe 8k 2.57 .
7 Al 4h 22 Fe 8k 4.30 .
7 Al 4h 23 Fe 4g 4.33 .
7 Al 4h 24 Fe 4g 5.49 .
7 Al 4h 25 Fe 4g 4.37 .
7 Al 4h 26 Fe 4g 2.59 .
8 Al 4h 9 Al 4h 5.14 .
8 Al 4h 10 Al 4h 6.50 .
8 Al 4h 11 Al 4j 4.06 .
8 Al 4h 12 Al 4j 4.06 .
8 Al 4h 13 Al 4j 3.15 .
8 Al 4h 14 Al 4j 3.15 .
8 Al 4h 15 Fe 8k 4.30 .
8 Al 4h 16 Fe 8k 2.57 .
8 Al 4h 17 Fe 8k 2.57 .
8 Al 4h 18 Fe 8k 4.30 .
8 Al 4h 19 Fe 8k 2.57 .
8 Al 4h 20 Fe 8k 4.30 .
8 Al 4h 21 Fe 8k 4.30 .
8 Al 4h 22 Fe 8k 2.57 .
8 Al 4h 23 Fe 4g 5.49 .
8 Al 4h 24 Fe 4g 4.33 .
8 Al 4h 25 Fe 4g 2.59 .
8 Al 4h 26 Fe 4g 4.37 .
9 Al 4h 10 Al 4h 2.83 .
9 Al 4h 11 Al 4j 3.15 .
9 Al 4h 12 Al 4j 3.15 .
9 Al 4h 13 Al 4j 4.06 .
9 Al 4h 14 Al 4j 4.06 .
9 Al 4h 15 Fe 8k 4.30 .
9 Al 4h 16 Fe 8k 2.57 .
9 Al 4h 17 Fe 8k 2.57 .
9 Al 4h 18 Fe 8k 4.30 .
9 Al 4h 19 Fe 8k 2.57 .
9 Al 4h 20 Fe 8k 4.30 .
9 Al 4h 21 Fe 8k 4.30 .
9 Al 4h 22 Fe 8k 2.57 .
9 Al 4h 23 Fe 4g 4.37 .
9 Al 4h 24 Fe 4g 2.59 .
9 Al 4h 25 Fe 4g 4.33 .
9 Al 4h 26 Fe 4g 5.49 .
10 Al 4h 11 Al 4j 3.15 .
10 Al 4h 12 Al 4j 3.15 .
10 Al 4h 13 Al 4j 4.06 .
10 Al 4h 14 Al 4j 4.06 .
10 Al 4h 15 Fe 8k 2.57 .
10 Al 4h 16 Fe 8k 4.30 .
10 Al 4h 17 Fe 8k 4.30 .
10 Al 4h 18 Fe 8k 2.57 .
10 Al 4h 19 Fe 8k 4.30 .
10 Al 4h 20 Fe 8k 2.57 .
10 Al 4h 21 Fe 8k 2.57 .
10 Al 4h 22 Fe 8k 4.30 .
10 Al 4h 23 Fe 4g 2.59 .
10 Al 4h 24 Fe 4g 4.37 .
10 Al 4h 25 Fe 4g 5.49 .
10 Al 4h 26 Fe 4g 4.33 .
11 Al 4j 12 Al 4j 2.69 .
11 Al 4j 13 Al 4j 6.50 .
11 Al 4j 14 Al 4j 5.14 .
11 Al 4j 15 Fe 8k 2.57 .
11 Al 4j 16 Fe 8k 4.26 .
11 Al 4j 17 Fe 8k 2.57 .
11 Al 4j 18 Fe 8k 4.26 .
11 Al 4j 19 Fe 8k 4.26 .
11 Al 4j 20 Fe 8k 2.57 .
11 Al 4j 21 Fe 8k 4.26 .
11 Al 4j 22 Fe 8k 2.57 .
11 Al 4j 23 Fe 4g 2.56 .
11 Al 4j 24 Fe 4g 2.56 .
11 Al 4j 25 Fe 4g 4.34 .
11 Al 4j 26 Fe 4g 4.34 .
12 Al 4j 13 Al 4j 5.14 .
12 Al 4j 14 Al 4j 6.50 .
12 Al 4j 15 Fe 8k 4.26 .
12 Al 4j 16 Fe 8k 2.57 .
12 Al 4j 17 Fe 8k 4.26 .
12 Al 4j 18 Fe 8k 2.57 .
12 Al 4j 19 Fe 8k 2.57 .
12 Al 4j 20 Fe 8k 4.26 .
12 Al 4j 21 Fe 8k 2.57 .
12 Al 4j 22 Fe 8k 4.26 .
12 Al 4j 23 Fe 4g 2.56 .
12 Al 4j 24 Fe 4g 2.56 .
12 Al 4j 25 Fe 4g 4.34 .
12 Al 4j 26 Fe 4g 4.34 .
13 Al 4j 14 Al 4j 2.69 .
13 Al 4j 15 Fe 8k 4.26 .
13 Al 4j 16 Fe 8k 2.57 .
13 Al 4j 17 Fe 8k 4.26 .
13 Al 4j 18 Fe 8k 2.57 .
13 Al 4j 19 Fe 8k 2.57 .
13 Al 4j 20 Fe 8k 4.26 .
13 Al 4j 21 Fe 8k 2.57 .
13 Al 4j 22 Fe 8k 4.26 .
13 Al 4j 23 Fe 4g 4.34 .
13 Al 4j 24 Fe 4g 4.34 .
13 Al 4j 25 Fe 4g 2.56 .
13 Al 4j 26 Fe 4g 2.56 .
14 Al 4j 15 Fe 8k 2.57 .
14 Al 4j 16 Fe 8k 4.26 .
14 Al 4j 17 Fe 8k 2.57 .
14 Al 4j 18 Fe 8k 4.26 .
14 Al 4j 19 Fe 8k 4.26 .
14 Al 4j 20 Fe 8k 2.57 .
14 Al 4j 21 Fe 8k 4.26 .
14 Al 4j 22 Fe 8k 2.57 .
14 Al 4j 23 Fe 4g 4.34 .
14 Al 4j 24 Fe 4g 4.34 .
14 Al 4j 25 Fe 4g 2.56 .
14 Al 4j 26 Fe 4g 2.56 .
15 Fe 8k 16 Fe 8k 6.50 .
15 Fe 8k 17 Fe 8k 4.88 .
15 Fe 8k 18 Fe 8k 4.28 .
15 Fe 8k 19 Fe 8k 6.01 .
15 Fe 8k 20 Fe 8k 2.48 .
15 Fe 8k 21 Fe 8k 4.95 .
15 Fe 8k 22 Fe 8k 4.21 .
15 Fe 8k 23 Fe 4g 2.47 .
15 Fe 8k 24 Fe 4g 4.82 .
15 Fe 8k 25 Fe 4g 4.82 .
15 Fe 8k 26 Fe 4g 2.47 .
16 Fe 8k 17 Fe 8k 4.28 .
16 Fe 8k 18 Fe 8k 4.88 .
16 Fe 8k 19 Fe 8k 2.48 .
16 Fe 8k 20 Fe 8k 6.01 .
16 Fe 8k 21 Fe 8k 4.21 .
16 Fe 8k 22 Fe 8k 4.95 .
16 Fe 8k 23 Fe 4g 4.82 .
16 Fe 8k 24 Fe 4g 2.47 .
16 Fe 8k 25 Fe 4g 2.47 .
16 Fe 8k 26 Fe 4g 4.82 .
17 Fe 8k 18 Fe 8k 6.50 .
17 Fe 8k 19 Fe 8k 4.95 .
17 Fe 8k 20 Fe 8k 4.21 .
17 Fe 8k 21 Fe 8k 6.01 .
17 Fe 8k 22 Fe 8k 2.48 .
17 Fe 8k 23 Fe 4g 4.82 .
17 Fe 8k 24 Fe 4g 2.47 .
17 Fe 8k 25 Fe 4g 2.47 .
17 Fe 8k 26 Fe 4g 4.82 .
18 Fe 8k 19 Fe 8k 4.21 .
18 Fe 8k 20 Fe 8k 4.95 .
18 Fe 8k 21 Fe 8k 2.48 .
18 Fe 8k 22 Fe 8k 6.01 .
18 Fe 8k 23 Fe 4g 2.47 .
18 Fe 8k 24 Fe 4g 4.82 .
18 Fe 8k 25 Fe 4g 4.82 .
18 Fe 8k 26 Fe 4g 2.47 .
19 Fe 8k 20 Fe 8k 6.50 .
19 Fe 8k 21 Fe 8k 4.88 .
19 Fe 8k 22 Fe 8k 4.28 .
19 Fe 8k 23 Fe 4g 4.82 .
19 Fe 8k 24 Fe 4g 2.47 .
19 Fe 8k 25 Fe 4g 2.47 .
19 Fe 8k 26 Fe 4g 4.82 .
20 Fe 8k 21 Fe 8k 4.28 .
20 Fe 8k 22 Fe 8k 4.88 .
20 Fe 8k 23 Fe 4g 2.47 .
20 Fe 8k 24 Fe 4g 4.82 .
20 Fe 8k 25 Fe 4g 4.82 .
20 Fe 8k 26 Fe 4g 2.47 .
21 Fe 8k 22 Fe 8k 6.50 .
21 Fe 8k 23 Fe 4g 2.47 .
21 Fe 8k 24 Fe 4g 4.82 .
21 Fe 8k 25 Fe 4g 4.82 .
21 Fe 8k 26 Fe 4g 2.47 .
22 Fe 8k 23 Fe 4g 4.82 .
22 Fe 8k 24 Fe 4g 2.47 .
22 Fe 8k 25 Fe 4g 2.47 .
22 Fe 8k 26 Fe 4g 4.82 .
23 Fe 4g 24 Fe 4g 4.06 .
23 Fe 4g 25 Fe 4g 6.50 .
23 Fe 4g 26 Fe 4g 4.95 .
24 Fe 4g 25 Fe 4g 4.95 .
24 Fe 4g 26 Fe 4g 6.50 .
25 Fe 4g 26 Fe 4g 4.06 .
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) = (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-1219472
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