Material:

Sc(GaFe)6

ID:

MMD-2111

Explore database:

Compounds with the same formula: Sc(GaFe)6 (1 entry found)
Compounds with the same elements: Sc-Ga-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(GaFe)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)

4.9934

b (Å)

8.4316

c (Å)

8.5983

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

362.005

Density (g/cm3)

7.324

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-309.3 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(GaFe)6

1 entry found

Compounds with the same elements: Sc-Ga-Fe

2 entries found

Binary compounds in Sc-Ga system

No entries found

Binary compounds in Sc-Fe system

5 entries found

Binary compounds in Ga-Fe system

11 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

21.52 μB/cell

Averaged magnetic moment

0.83 μB/atom

Magnetic polarization, Js = μ0Ms

0.69 T (= 549.1 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 2a 0.000000 0.000000 0.000000 -0.15 . .
2 Sc 2a 0.500000 0.500000 0.500000 -0.15 . .
3 Ga 4i 0.000000 0.000000 0.340610 -0.05 . .
4 Ga 4i 0.000000 0.000000 0.659390 -0.05 . .
5 Ga 4i 0.500000 0.500000 0.840610 -0.05 . .
6 Ga 4i 0.500000 0.500000 0.159390 -0.05 . .
7 Ga 4g 0.000000 0.326554 0.000000 -0.04 . .
8 Ga 4g 0.000000 0.673446 0.000000 -0.04 . .
9 Ga 4g 0.500000 0.826554 0.500000 -0.04 . .
10 Ga 4g 0.500000 0.173446 0.500000 -0.04 . .
11 Ga 4j 0.000000 0.500000 0.323362 -0.05 . .
12 Ga 4j 0.000000 0.500000 0.676638 -0.05 . .
13 Ga 4j 0.500000 0.000000 0.823362 -0.05 . .
14 Ga 4j 0.500000 0.000000 0.176638 -0.05 . .
15 Fe 8k 0.250000 0.250000 0.250000 1.90 . .
16 Fe 8k 0.750000 0.750000 0.750000 1.90 . .
17 Fe 8k 0.750000 0.750000 0.250000 1.90 . .
18 Fe 8k 0.250000 0.250000 0.750000 1.90 . .
19 Fe 8k 0.250000 0.750000 0.750000 1.90 . .
20 Fe 8k 0.750000 0.250000 0.250000 1.90 . .
21 Fe 8k 0.750000 0.250000 0.750000 1.90 . .
22 Fe 8k 0.250000 0.750000 0.250000 1.90 . .
23 Fe 4h 0.000000 0.256276 0.500000 1.93 . .
24 Fe 4h 0.000000 0.743724 0.500000 1.93 . .
25 Fe 4h 0.500000 0.756276 0.000000 1.93 . .
26 Fe 4h 0.500000 0.243724 0.000000 1.93 . .
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 2a 2 Sc 2a 6.52 .
1 Sc 2a 3 Ga 4i 2.93 .
1 Sc 2a 4 Ga 4i 2.93 .
1 Sc 2a 5 Ga 4i 5.09 .
1 Sc 2a 6 Ga 4i 5.09 .
1 Sc 2a 7 Ga 4g 2.75 .
1 Sc 2a 8 Ga 4g 2.75 .
1 Sc 2a 9 Ga 4g 5.18 .
1 Sc 2a 10 Ga 4g 5.18 .
1 Sc 2a 11 Ga 4j 5.05 .
1 Sc 2a 12 Ga 4j 5.05 .
1 Sc 2a 13 Ga 4j 2.92 .
1 Sc 2a 14 Ga 4j 2.92 .
1 Sc 2a 15 Fe 8k 3.26 .
1 Sc 2a 16 Fe 8k 3.26 .
1 Sc 2a 17 Fe 8k 3.26 .
1 Sc 2a 18 Fe 8k 3.26 .
1 Sc 2a 19 Fe 8k 3.26 .
1 Sc 2a 20 Fe 8k 3.26 .
1 Sc 2a 21 Fe 8k 3.26 .
1 Sc 2a 22 Fe 8k 3.26 .
1 Sc 2a 23 Fe 4h 4.81 .
1 Sc 2a 24 Fe 4h 4.81 .
1 Sc 2a 25 Fe 4h 3.23 .
1 Sc 2a 26 Fe 4h 3.23 .
2 Sc 2a 3 Ga 4i 5.09 .
2 Sc 2a 4 Ga 4i 5.09 .
2 Sc 2a 5 Ga 4i 2.93 .
2 Sc 2a 6 Ga 4i 2.93 .
2 Sc 2a 7 Ga 4g 5.18 .
2 Sc 2a 8 Ga 4g 5.18 .
2 Sc 2a 9 Ga 4g 2.75 .
2 Sc 2a 10 Ga 4g 2.75 .
2 Sc 2a 11 Ga 4j 2.92 .
2 Sc 2a 12 Ga 4j 2.92 .
2 Sc 2a 13 Ga 4j 5.05 .
2 Sc 2a 14 Ga 4j 5.05 .
2 Sc 2a 15 Fe 8k 3.26 .
2 Sc 2a 16 Fe 8k 3.26 .
2 Sc 2a 17 Fe 8k 3.26 .
2 Sc 2a 18 Fe 8k 3.26 .
2 Sc 2a 19 Fe 8k 3.26 .
2 Sc 2a 20 Fe 8k 3.26 .
2 Sc 2a 21 Fe 8k 3.26 .
2 Sc 2a 22 Fe 8k 3.26 .
2 Sc 2a 23 Fe 4h 3.23 .
2 Sc 2a 24 Fe 4h 3.23 .
2 Sc 2a 25 Fe 4h 4.81 .
2 Sc 2a 26 Fe 4h 4.81 .
3 Ga 4i 4 Ga 4i 2.74 .
3 Ga 4i 5 Ga 4i 6.52 .
3 Ga 4i 6 Ga 4i 5.14 .
3 Ga 4i 7 Ga 4g 4.02 .
3 Ga 4i 8 Ga 4g 4.02 .
3 Ga 4i 9 Ga 4g 3.20 .
3 Ga 4i 10 Ga 4g 3.20 .
3 Ga 4i 11 Ga 4j 4.22 .
3 Ga 4i 12 Ga 4j 5.11 .
3 Ga 4i 13 Ga 4j 4.84 .
3 Ga 4i 14 Ga 4j 2.87 .
3 Ga 4i 15 Fe 8k 2.57 .
3 Ga 4i 16 Fe 8k 4.29 .
3 Ga 4i 17 Fe 8k 2.57 .
3 Ga 4i 18 Fe 8k 4.29 .
3 Ga 4i 19 Fe 8k 4.29 .
3 Ga 4i 20 Fe 8k 2.57 .
3 Ga 4i 21 Fe 8k 4.29 .
3 Ga 4i 22 Fe 8k 2.57 .
3 Ga 4i 23 Fe 4h 2.56 .
3 Ga 4i 24 Fe 4h 2.56 .
3 Ga 4i 25 Fe 4h 4.36 .
3 Ga 4i 26 Fe 4h 4.36 .
4 Ga 4i 5 Ga 4i 5.14 .
4 Ga 4i 6 Ga 4i 6.52 .
4 Ga 4i 7 Ga 4g 4.02 .
4 Ga 4i 8 Ga 4g 4.02 .
4 Ga 4i 9 Ga 4g 3.20 .
4 Ga 4i 10 Ga 4g 3.20 .
4 Ga 4i 11 Ga 4j 5.11 .
4 Ga 4i 12 Ga 4j 4.22 .
4 Ga 4i 13 Ga 4j 2.87 .
4 Ga 4i 14 Ga 4j 4.84 .
4 Ga 4i 15 Fe 8k 4.29 .
4 Ga 4i 16 Fe 8k 2.57 .
4 Ga 4i 17 Fe 8k 4.29 .
4 Ga 4i 18 Fe 8k 2.57 .
4 Ga 4i 19 Fe 8k 2.57 .
4 Ga 4i 20 Fe 8k 4.29 .
4 Ga 4i 21 Fe 8k 2.57 .
4 Ga 4i 22 Fe 8k 4.29 .
4 Ga 4i 23 Fe 4h 2.56 .
4 Ga 4i 24 Fe 4h 2.56 .
4 Ga 4i 25 Fe 4h 4.36 .
4 Ga 4i 26 Fe 4h 4.36 .
5 Ga 4i 6 Ga 4i 2.74 .
5 Ga 4i 7 Ga 4g 3.20 .
5 Ga 4i 8 Ga 4g 3.20 .
5 Ga 4i 9 Ga 4g 4.02 .
5 Ga 4i 10 Ga 4g 4.02 .
5 Ga 4i 11 Ga 4j 4.84 .
5 Ga 4i 12 Ga 4j 2.87 .
5 Ga 4i 13 Ga 4j 4.22 .
5 Ga 4i 14 Ga 4j 5.11 .
5 Ga 4i 15 Fe 8k 4.29 .
5 Ga 4i 16 Fe 8k 2.57 .
5 Ga 4i 17 Fe 8k 4.29 .
5 Ga 4i 18 Fe 8k 2.57 .
5 Ga 4i 19 Fe 8k 2.57 .
5 Ga 4i 20 Fe 8k 4.29 .
5 Ga 4i 21 Fe 8k 2.57 .
5 Ga 4i 22 Fe 8k 4.29 .
5 Ga 4i 23 Fe 4h 4.36 .
5 Ga 4i 24 Fe 4h 4.36 .
5 Ga 4i 25 Fe 4h 2.56 .
5 Ga 4i 26 Fe 4h 2.56 .
6 Ga 4i 7 Ga 4g 3.20 .
6 Ga 4i 8 Ga 4g 3.20 .
6 Ga 4i 9 Ga 4g 4.02 .
6 Ga 4i 10 Ga 4g 4.02 .
6 Ga 4i 11 Ga 4j 2.87 .
6 Ga 4i 12 Ga 4j 4.84 .
6 Ga 4i 13 Ga 4j 5.11 .
6 Ga 4i 14 Ga 4j 4.22 .
6 Ga 4i 15 Fe 8k 2.57 .
6 Ga 4i 16 Fe 8k 4.29 .
6 Ga 4i 17 Fe 8k 2.57 .
6 Ga 4i 18 Fe 8k 4.29 .
6 Ga 4i 19 Fe 8k 4.29 .
6 Ga 4i 20 Fe 8k 2.57 .
6 Ga 4i 21 Fe 8k 4.29 .
6 Ga 4i 22 Fe 8k 2.57 .
6 Ga 4i 23 Fe 4h 4.36 .
6 Ga 4i 24 Fe 4h 4.36 .
6 Ga 4i 25 Fe 4h 2.56 .
6 Ga 4i 26 Fe 4h 2.56 .
7 Ga 4g 8 Ga 4g 2.92 .
7 Ga 4g 9 Ga 4g 6.52 .
7 Ga 4g 10 Ga 4g 5.14 .
7 Ga 4g 11 Ga 4j 3.14 .
7 Ga 4g 12 Ga 4j 3.14 .
7 Ga 4g 13 Ga 4j 4.02 .
7 Ga 4g 14 Ga 4j 4.02 .
7 Ga 4g 15 Fe 8k 2.57 .
7 Ga 4g 16 Fe 8k 4.35 .
7 Ga 4g 17 Fe 8k 4.35 .
7 Ga 4g 18 Fe 8k 2.57 .
7 Ga 4g 19 Fe 8k 4.35 .
7 Ga 4g 20 Fe 8k 2.57 .
7 Ga 4g 21 Fe 8k 2.57 .
7 Ga 4g 22 Fe 8k 4.35 .
7 Ga 4g 23 Fe 4h 4.34 .
7 Ga 4g 24 Fe 4h 5.55 .
7 Ga 4g 25 Fe 4h 4.40 .
7 Ga 4g 26 Fe 4h 2.59 .
8 Ga 4g 9 Ga 4g 5.14 .
8 Ga 4g 10 Ga 4g 6.52 .
8 Ga 4g 11 Ga 4j 3.14 .
8 Ga 4g 12 Ga 4j 3.14 .
8 Ga 4g 13 Ga 4j 4.02 .
8 Ga 4g 14 Ga 4j 4.02 .
8 Ga 4g 15 Fe 8k 4.35 .
8 Ga 4g 16 Fe 8k 2.57 .
8 Ga 4g 17 Fe 8k 2.57 .
8 Ga 4g 18 Fe 8k 4.35 .
8 Ga 4g 19 Fe 8k 2.57 .
8 Ga 4g 20 Fe 8k 4.35 .
8 Ga 4g 21 Fe 8k 4.35 .
8 Ga 4g 22 Fe 8k 2.57 .
8 Ga 4g 23 Fe 4h 5.55 .
8 Ga 4g 24 Fe 4h 4.34 .
8 Ga 4g 25 Fe 4h 2.59 .
8 Ga 4g 26 Fe 4h 4.40 .
9 Ga 4g 10 Ga 4g 2.92 .
9 Ga 4g 11 Ga 4j 4.02 .
9 Ga 4g 12 Ga 4j 4.02 .
9 Ga 4g 13 Ga 4j 3.14 .
9 Ga 4g 14 Ga 4j 3.14 .
9 Ga 4g 15 Fe 8k 4.35 .
9 Ga 4g 16 Fe 8k 2.57 .
9 Ga 4g 17 Fe 8k 2.57 .
9 Ga 4g 18 Fe 8k 4.35 .
9 Ga 4g 19 Fe 8k 2.57 .
9 Ga 4g 20 Fe 8k 4.35 .
9 Ga 4g 21 Fe 8k 4.35 .
9 Ga 4g 22 Fe 8k 2.57 .
9 Ga 4g 23 Fe 4h 4.40 .
9 Ga 4g 24 Fe 4h 2.59 .
9 Ga 4g 25 Fe 4h 4.34 .
9 Ga 4g 26 Fe 4h 5.55 .
10 Ga 4g 11 Ga 4j 4.02 .
10 Ga 4g 12 Ga 4j 4.02 .
10 Ga 4g 13 Ga 4j 3.14 .
10 Ga 4g 14 Ga 4j 3.14 .
10 Ga 4g 15 Fe 8k 2.57 .
10 Ga 4g 16 Fe 8k 4.35 .
10 Ga 4g 17 Fe 8k 4.35 .
10 Ga 4g 18 Fe 8k 2.57 .
10 Ga 4g 19 Fe 8k 4.35 .
10 Ga 4g 20 Fe 8k 2.57 .
10 Ga 4g 21 Fe 8k 2.57 .
10 Ga 4g 22 Fe 8k 4.35 .
10 Ga 4g 23 Fe 4h 2.59 .
10 Ga 4g 24 Fe 4h 4.40 .
10 Ga 4g 25 Fe 4h 5.55 .
10 Ga 4g 26 Fe 4h 4.34 .
11 Ga 4j 12 Ga 4j 3.04 .
11 Ga 4j 13 Ga 4j 6.52 .
11 Ga 4j 14 Ga 4j 5.06 .
11 Ga 4j 15 Fe 8k 2.53 .
11 Ga 4j 16 Fe 8k 4.41 .
11 Ga 4j 17 Fe 8k 2.53 .
11 Ga 4j 18 Fe 8k 4.41 .
11 Ga 4j 19 Fe 8k 4.41 .
11 Ga 4j 20 Fe 8k 2.53 .
11 Ga 4j 21 Fe 8k 4.41 .
11 Ga 4j 22 Fe 8k 2.53 .
11 Ga 4j 23 Fe 4h 2.56 .
11 Ga 4j 24 Fe 4h 2.56 .
11 Ga 4j 25 Fe 4h 4.32 .
11 Ga 4j 26 Fe 4h 4.32 .
12 Ga 4j 13 Ga 4j 5.06 .
12 Ga 4j 14 Ga 4j 6.52 .
12 Ga 4j 15 Fe 8k 4.41 .
12 Ga 4j 16 Fe 8k 2.53 .
12 Ga 4j 17 Fe 8k 4.41 .
12 Ga 4j 18 Fe 8k 2.53 .
12 Ga 4j 19 Fe 8k 2.53 .
12 Ga 4j 20 Fe 8k 4.41 .
12 Ga 4j 21 Fe 8k 2.53 .
12 Ga 4j 22 Fe 8k 4.41 .
12 Ga 4j 23 Fe 4h 2.56 .
12 Ga 4j 24 Fe 4h 2.56 .
12 Ga 4j 25 Fe 4h 4.32 .
12 Ga 4j 26 Fe 4h 4.32 .
13 Ga 4j 14 Ga 4j 3.04 .
13 Ga 4j 15 Fe 8k 4.41 .
13 Ga 4j 16 Fe 8k 2.53 .
13 Ga 4j 17 Fe 8k 4.41 .
13 Ga 4j 18 Fe 8k 2.53 .
13 Ga 4j 19 Fe 8k 2.53 .
13 Ga 4j 20 Fe 8k 4.41 .
13 Ga 4j 21 Fe 8k 2.53 .
13 Ga 4j 22 Fe 8k 4.41 .
13 Ga 4j 23 Fe 4h 4.32 .
13 Ga 4j 24 Fe 4h 4.32 .
13 Ga 4j 25 Fe 4h 2.56 .
13 Ga 4j 26 Fe 4h 2.56 .
14 Ga 4j 15 Fe 8k 2.53 .
14 Ga 4j 16 Fe 8k 4.41 .
14 Ga 4j 17 Fe 8k 2.53 .
14 Ga 4j 18 Fe 8k 4.41 .
14 Ga 4j 19 Fe 8k 4.41 .
14 Ga 4j 20 Fe 8k 2.53 .
14 Ga 4j 21 Fe 8k 4.41 .
14 Ga 4j 22 Fe 8k 2.53 .
14 Ga 4j 23 Fe 4h 4.32 .
14 Ga 4j 24 Fe 4h 4.32 .
14 Ga 4j 25 Fe 4h 2.56 .
14 Ga 4j 26 Fe 4h 2.56 .
15 Fe 8k 16 Fe 8k 6.52 .
15 Fe 8k 17 Fe 8k 4.90 .
15 Fe 8k 18 Fe 8k 4.30 .
15 Fe 8k 19 Fe 8k 6.02 .
15 Fe 8k 20 Fe 8k 2.50 .
15 Fe 8k 21 Fe 8k 4.97 .
15 Fe 8k 22 Fe 8k 4.22 .
15 Fe 8k 23 Fe 4h 2.49 .
15 Fe 8k 24 Fe 4h 4.85 .
15 Fe 8k 25 Fe 4h 4.85 .
15 Fe 8k 26 Fe 4h 2.49 .
16 Fe 8k 17 Fe 8k 4.30 .
16 Fe 8k 18 Fe 8k 4.90 .
16 Fe 8k 19 Fe 8k 2.50 .
16 Fe 8k 20 Fe 8k 6.02 .
16 Fe 8k 21 Fe 8k 4.22 .
16 Fe 8k 22 Fe 8k 4.97 .
16 Fe 8k 23 Fe 4h 4.85 .
16 Fe 8k 24 Fe 4h 2.49 .
16 Fe 8k 25 Fe 4h 2.49 .
16 Fe 8k 26 Fe 4h 4.85 .
17 Fe 8k 18 Fe 8k 6.52 .
17 Fe 8k 19 Fe 8k 4.97 .
17 Fe 8k 20 Fe 8k 4.22 .
17 Fe 8k 21 Fe 8k 6.02 .
17 Fe 8k 22 Fe 8k 2.50 .
17 Fe 8k 23 Fe 4h 4.85 .
17 Fe 8k 24 Fe 4h 2.49 .
17 Fe 8k 25 Fe 4h 2.49 .
17 Fe 8k 26 Fe 4h 4.85 .
18 Fe 8k 19 Fe 8k 4.22 .
18 Fe 8k 20 Fe 8k 4.97 .
18 Fe 8k 21 Fe 8k 2.50 .
18 Fe 8k 22 Fe 8k 6.02 .
18 Fe 8k 23 Fe 4h 2.49 .
18 Fe 8k 24 Fe 4h 4.85 .
18 Fe 8k 25 Fe 4h 4.85 .
18 Fe 8k 26 Fe 4h 2.49 .
19 Fe 8k 20 Fe 8k 6.52 .
19 Fe 8k 21 Fe 8k 4.90 .
19 Fe 8k 22 Fe 8k 4.30 .
19 Fe 8k 23 Fe 4h 4.85 .
19 Fe 8k 24 Fe 4h 2.49 .
19 Fe 8k 25 Fe 4h 2.49 .
19 Fe 8k 26 Fe 4h 4.85 .
20 Fe 8k 21 Fe 8k 4.30 .
20 Fe 8k 22 Fe 8k 4.90 .
20 Fe 8k 23 Fe 4h 2.49 .
20 Fe 8k 24 Fe 4h 4.85 .
20 Fe 8k 25 Fe 4h 4.85 .
20 Fe 8k 26 Fe 4h 2.49 .
21 Fe 8k 22 Fe 8k 6.52 .
21 Fe 8k 23 Fe 4h 2.49 .
21 Fe 8k 24 Fe 4h 4.85 .
21 Fe 8k 25 Fe 4h 4.85 .
21 Fe 8k 26 Fe 4h 2.49 .
22 Fe 8k 23 Fe 4h 4.85 .
22 Fe 8k 24 Fe 4h 2.49 .
22 Fe 8k 25 Fe 4h 2.49 .
22 Fe 8k 26 Fe 4h 4.85 .
23 Fe 4h 24 Fe 4h 4.11 .
23 Fe 4h 25 Fe 4h 6.52 .
23 Fe 4h 26 Fe 4h 4.97 .
24 Fe 4h 25 Fe 4h 4.97 .
24 Fe 4h 26 Fe 4h 6.52 .
25 Fe 4h 26 Fe 4h 4.11 .
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-11438
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