Material:

Y4Ga12Fe

ID:

MMD-2110

Explore database:

Compounds with the same formula: Y4Ga12Fe (1 entry found)
Compounds with the same elements: Y-Ga-Fe (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

cubic

Space group number

229

Hermann-Mauguin

Im-3m

Hall

-I 4 2 3

Point group

m-3m

Structure data:

Normalized formula

Y4Ga12Fe

The number of formula units per unit cell

2

The total number of atoms per unit cell

34

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

8.5890

b (Å)

8.5890

c (Å)

8.5890

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

633.625

Density (g/cm3)

6.542

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-531.6 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: Y4Ga12Fe

1 entry found

Compounds with the same elements: Y-Ga-Fe

3 entries found

Binary compounds in Y-Ga system

No entries found

Binary compounds in Y-Fe system

10 entries found

Binary compounds in Ga-Fe system

11 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

2.15 μB/cell

Averaged magnetic moment

0.06 μB/atom

Magnetic polarization, Js = μ0Ms

0.04 T (= 31.8 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 Y 8c 0.750000 0.750000 0.250000 -0.01 . .
2 Y 8c 0.750000 0.250000 0.750000 -0.01 . .
3 Y 8c 0.250000 0.750000 0.750000 -0.01 . .
4 Y 8c 0.750000 0.750000 0.750000 -0.01 . .
5 Y 8c 0.250000 0.250000 0.750000 -0.01 . .
6 Y 8c 0.250000 0.750000 0.250000 -0.01 . .
7 Y 8c 0.750000 0.250000 0.250000 -0.01 . .
8 Y 8c 0.250000 0.250000 0.250000 -0.01 . .
9 Ga 12d 0.500000 0.000000 0.750000 -0.01 . .
10 Ga 12d 0.500000 0.750000 0.000000 -0.01 . .
11 Ga 12d 0.750000 0.000000 0.500000 -0.01 . .
12 Ga 12d 0.000000 0.750000 0.500000 -0.01 . .
13 Ga 12d 0.000000 0.500000 0.750000 -0.01 . .
14 Ga 12d 0.750000 0.500000 0.000000 -0.01 . .
15 Ga 12d 0.000000 0.000000 0.717184 -0.01 . .
16 Ga 12d 0.000000 0.282816 0.000000 -0.01 . .
17 Ga 12d 0.282816 0.000000 0.000000 -0.01 . .
18 Ga 12d 0.000000 0.000000 0.282816 -0.01 . .
19 Ga 12d 0.000000 0.717184 0.000000 -0.01 . .
20 Ga 12d 0.717184 0.000000 0.000000 -0.01 . .
21 Ga 12e 0.000000 0.500000 0.250000 -0.01 . .
22 Ga 12e 0.000000 0.250000 0.500000 -0.01 . .
23 Ga 12e 0.250000 0.500000 0.000000 -0.01 . .
24 Ga 12e 0.500000 0.250000 0.000000 -0.01 . .
25 Ga 12e 0.500000 0.000000 0.250000 -0.01 . .
26 Ga 12e 0.250000 0.000000 0.500000 -0.01 . .
27 Ga 12e 0.500000 0.500000 0.217184 -0.01 . .
28 Ga 12e 0.500000 0.782816 0.500000 -0.01 . .
29 Ga 12e 0.782816 0.500000 0.500000 -0.01 . .
30 Ga 12e 0.500000 0.500000 0.782816 -0.01 . .
31 Ga 12e 0.500000 0.217184 0.500000 -0.01 . .
32 Ga 12e 0.217184 0.500000 0.500000 -0.01 . .
33 Fe 2a 0.000000 0.000000 0.000000 1.36 . .
34 Fe 2a 0.500000 0.500000 0.500000 1.35 . .
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 Y 8c 2 Y 8c 6.07 .
1 Y 8c 3 Y 8c 6.07 .
1 Y 8c 4 Y 8c 4.29 .
1 Y 8c 5 Y 8c 7.44 .
1 Y 8c 6 Y 8c 4.29 .
1 Y 8c 7 Y 8c 4.29 .
1 Y 8c 8 Y 8c 6.07 .
1 Y 8c 9 Ga 12d 5.26 .
1 Y 8c 10 Ga 12d 3.04 .
1 Y 8c 11 Ga 12d 3.04 .
1 Y 8c 12 Ga 12d 3.04 .
1 Y 8c 13 Ga 12d 5.26 .
1 Y 8c 14 Ga 12d 3.04 .
1 Y 8c 15 Ga 12d 5.03 .
1 Y 8c 16 Ga 12d 5.03 .
1 Y 8c 17 Ga 12d 5.03 .
1 Y 8c 18 Ga 12d 3.05 .
1 Y 8c 19 Ga 12d 3.05 .
1 Y 8c 20 Ga 12d 3.05 .
1 Y 8c 21 Ga 12e 3.04 .
1 Y 8c 22 Ga 12e 5.26 .
1 Y 8c 23 Ga 12e 5.26 .
1 Y 8c 24 Ga 12e 5.26 .
1 Y 8c 25 Ga 12e 3.04 .
1 Y 8c 26 Ga 12e 5.26 .
1 Y 8c 27 Ga 12e 3.05 .
1 Y 8c 28 Ga 12e 3.05 .
1 Y 8c 29 Ga 12e 3.05 .
1 Y 8c 30 Ga 12e 5.03 .
1 Y 8c 31 Ga 12e 5.03 .
1 Y 8c 32 Ga 12e 5.03 .
1 Y 8c 33 Fe 2a 3.72 .
1 Y 8c 34 Fe 2a 3.72 .
2 Y 8c 3 Y 8c 6.07 .
2 Y 8c 4 Y 8c 4.29 .
2 Y 8c 5 Y 8c 4.29 .
2 Y 8c 6 Y 8c 7.44 .
2 Y 8c 7 Y 8c 4.29 .
2 Y 8c 8 Y 8c 6.07 .
2 Y 8c 9 Ga 12d 3.04 .
2 Y 8c 10 Ga 12d 5.26 .
2 Y 8c 11 Ga 12d 3.04 .
2 Y 8c 12 Ga 12d 5.26 .
2 Y 8c 13 Ga 12d 3.04 .
2 Y 8c 14 Ga 12d 3.04 .
2 Y 8c 15 Ga 12d 3.05 .
2 Y 8c 16 Ga 12d 3.05 .
2 Y 8c 17 Ga 12d 5.03 .
2 Y 8c 18 Ga 12d 5.03 .
2 Y 8c 19 Ga 12d 5.03 .
2 Y 8c 20 Ga 12d 3.05 .
2 Y 8c 21 Ga 12e 5.26 .
2 Y 8c 22 Ga 12e 3.04 .
2 Y 8c 23 Ga 12e 5.26 .
2 Y 8c 24 Ga 12e 3.04 .
2 Y 8c 25 Ga 12e 5.26 .
2 Y 8c 26 Ga 12e 5.26 .
2 Y 8c 27 Ga 12e 5.03 .
2 Y 8c 28 Ga 12e 5.03 .
2 Y 8c 29 Ga 12e 3.05 .
2 Y 8c 30 Ga 12e 3.05 .
2 Y 8c 31 Ga 12e 3.05 .
2 Y 8c 32 Ga 12e 5.03 .
2 Y 8c 33 Fe 2a 3.72 .
2 Y 8c 34 Fe 2a 3.72 .
3 Y 8c 4 Y 8c 4.29 .
3 Y 8c 5 Y 8c 4.29 .
3 Y 8c 6 Y 8c 4.29 .
3 Y 8c 7 Y 8c 7.44 .
3 Y 8c 8 Y 8c 6.07 .
3 Y 8c 9 Ga 12d 3.04 .
3 Y 8c 10 Ga 12d 3.04 .
3 Y 8c 11 Ga 12d 5.26 .
3 Y 8c 12 Ga 12d 3.04 .
3 Y 8c 13 Ga 12d 3.04 .
3 Y 8c 14 Ga 12d 5.26 .
3 Y 8c 15 Ga 12d 3.05 .
3 Y 8c 16 Ga 12d 5.03 .
3 Y 8c 17 Ga 12d 3.05 .
3 Y 8c 18 Ga 12d 5.03 .
3 Y 8c 19 Ga 12d 3.05 .
3 Y 8c 20 Ga 12d 5.03 .
3 Y 8c 21 Ga 12e 5.26 .
3 Y 8c 22 Ga 12e 5.26 .
3 Y 8c 23 Ga 12e 3.04 .
3 Y 8c 24 Ga 12e 5.26 .
3 Y 8c 25 Ga 12e 5.26 .
3 Y 8c 26 Ga 12e 3.04 .
3 Y 8c 27 Ga 12e 5.03 .
3 Y 8c 28 Ga 12e 3.05 .
3 Y 8c 29 Ga 12e 5.03 .
3 Y 8c 30 Ga 12e 3.05 .
3 Y 8c 31 Ga 12e 5.03 .
3 Y 8c 32 Ga 12e 3.05 .
3 Y 8c 33 Fe 2a 3.72 .
3 Y 8c 34 Fe 2a 3.72 .
4 Y 8c 5 Y 8c 6.07 .
4 Y 8c 6 Y 8c 6.07 .
4 Y 8c 7 Y 8c 6.07 .
4 Y 8c 8 Y 8c 7.44 .
4 Y 8c 9 Ga 12d 3.04 .
4 Y 8c 10 Ga 12d 3.04 .
4 Y 8c 11 Ga 12d 3.04 .
4 Y 8c 12 Ga 12d 3.04 .
4 Y 8c 13 Ga 12d 3.04 .
4 Y 8c 14 Ga 12d 3.04 .
4 Y 8c 15 Ga 12d 3.05 .
4 Y 8c 16 Ga 12d 5.03 .
4 Y 8c 17 Ga 12d 5.03 .
4 Y 8c 18 Ga 12d 5.03 .
4 Y 8c 19 Ga 12d 3.05 .
4 Y 8c 20 Ga 12d 3.05 .
4 Y 8c 21 Ga 12e 5.26 .
4 Y 8c 22 Ga 12e 5.26 .
4 Y 8c 23 Ga 12e 5.26 .
4 Y 8c 24 Ga 12e 5.26 .
4 Y 8c 25 Ga 12e 5.26 .
4 Y 8c 26 Ga 12e 5.26 .
4 Y 8c 27 Ga 12e 5.03 .
4 Y 8c 28 Ga 12e 3.05 .
4 Y 8c 29 Ga 12e 3.05 .
4 Y 8c 30 Ga 12e 3.05 .
4 Y 8c 31 Ga 12e 5.03 .
4 Y 8c 32 Ga 12e 5.03 .
4 Y 8c 33 Fe 2a 3.72 .
4 Y 8c 34 Fe 2a 3.72 .
5 Y 8c 6 Y 8c 6.07 .
5 Y 8c 7 Y 8c 6.07 .
5 Y 8c 8 Y 8c 4.29 .
5 Y 8c 9 Ga 12d 3.04 .
5 Y 8c 10 Ga 12d 5.26 .
5 Y 8c 11 Ga 12d 5.26 .
5 Y 8c 12 Ga 12d 5.26 .
5 Y 8c 13 Ga 12d 3.04 .
5 Y 8c 14 Ga 12d 5.26 .
5 Y 8c 15 Ga 12d 3.05 .
5 Y 8c 16 Ga 12d 3.05 .
5 Y 8c 17 Ga 12d 3.05 .
5 Y 8c 18 Ga 12d 5.03 .
5 Y 8c 19 Ga 12d 5.03 .
5 Y 8c 20 Ga 12d 5.03 .
5 Y 8c 21 Ga 12e 5.26 .
5 Y 8c 22 Ga 12e 3.04 .
5 Y 8c 23 Ga 12e 3.04 .
5 Y 8c 24 Ga 12e 3.04 .
5 Y 8c 25 Ga 12e 5.26 .
5 Y 8c 26 Ga 12e 3.04 .
5 Y 8c 27 Ga 12e 5.03 .
5 Y 8c 28 Ga 12e 5.03 .
5 Y 8c 29 Ga 12e 5.03 .
5 Y 8c 30 Ga 12e 3.05 .
5 Y 8c 31 Ga 12e 3.05 .
5 Y 8c 32 Ga 12e 3.05 .
5 Y 8c 33 Fe 2a 3.72 .
5 Y 8c 34 Fe 2a 3.72 .
6 Y 8c 7 Y 8c 6.07 .
6 Y 8c 8 Y 8c 4.29 .
6 Y 8c 9 Ga 12d 5.26 .
6 Y 8c 10 Ga 12d 3.04 .
6 Y 8c 11 Ga 12d 5.26 .
6 Y 8c 12 Ga 12d 3.04 .
6 Y 8c 13 Ga 12d 5.26 .
6 Y 8c 14 Ga 12d 5.26 .
6 Y 8c 15 Ga 12d 5.03 .
6 Y 8c 16 Ga 12d 5.03 .
6 Y 8c 17 Ga 12d 3.05 .
6 Y 8c 18 Ga 12d 3.05 .
6 Y 8c 19 Ga 12d 3.05 .
6 Y 8c 20 Ga 12d 5.03 .
6 Y 8c 21 Ga 12e 3.04 .
6 Y 8c 22 Ga 12e 5.26 .
6 Y 8c 23 Ga 12e 3.04 .
6 Y 8c 24 Ga 12e 5.26 .
6 Y 8c 25 Ga 12e 3.04 .
6 Y 8c 26 Ga 12e 3.04 .
6 Y 8c 27 Ga 12e 3.05 .
6 Y 8c 28 Ga 12e 3.05 .
6 Y 8c 29 Ga 12e 5.03 .
6 Y 8c 30 Ga 12e 5.03 .
6 Y 8c 31 Ga 12e 5.03 .
6 Y 8c 32 Ga 12e 3.05 .
6 Y 8c 33 Fe 2a 3.72 .
6 Y 8c 34 Fe 2a 3.72 .
7 Y 8c 8 Y 8c 4.29 .
7 Y 8c 9 Ga 12d 5.26 .
7 Y 8c 10 Ga 12d 5.26 .
7 Y 8c 11 Ga 12d 3.04 .
7 Y 8c 12 Ga 12d 5.26 .
7 Y 8c 13 Ga 12d 5.26 .
7 Y 8c 14 Ga 12d 3.04 .
7 Y 8c 15 Ga 12d 5.03 .
7 Y 8c 16 Ga 12d 3.05 .
7 Y 8c 17 Ga 12d 5.03 .
7 Y 8c 18 Ga 12d 3.05 .
7 Y 8c 19 Ga 12d 5.03 .
7 Y 8c 20 Ga 12d 3.05 .
7 Y 8c 21 Ga 12e 3.04 .
7 Y 8c 22 Ga 12e 3.04 .
7 Y 8c 23 Ga 12e 5.26 .
7 Y 8c 24 Ga 12e 3.04 .
7 Y 8c 25 Ga 12e 3.04 .
7 Y 8c 26 Ga 12e 5.26 .
7 Y 8c 27 Ga 12e 3.05 .
7 Y 8c 28 Ga 12e 5.03 .
7 Y 8c 29 Ga 12e 3.05 .
7 Y 8c 30 Ga 12e 5.03 .
7 Y 8c 31 Ga 12e 3.05 .
7 Y 8c 32 Ga 12e 5.03 .
7 Y 8c 33 Fe 2a 3.72 .
7 Y 8c 34 Fe 2a 3.72 .
8 Y 8c 9 Ga 12d 5.26 .
8 Y 8c 10 Ga 12d 5.26 .
8 Y 8c 11 Ga 12d 5.26 .
8 Y 8c 12 Ga 12d 5.26 .
8 Y 8c 13 Ga 12d 5.26 .
8 Y 8c 14 Ga 12d 5.26 .
8 Y 8c 15 Ga 12d 5.03 .
8 Y 8c 16 Ga 12d 3.05 .
8 Y 8c 17 Ga 12d 3.05 .
8 Y 8c 18 Ga 12d 3.05 .
8 Y 8c 19 Ga 12d 5.03 .
8 Y 8c 20 Ga 12d 5.03 .
8 Y 8c 21 Ga 12e 3.04 .
8 Y 8c 22 Ga 12e 3.04 .
8 Y 8c 23 Ga 12e 3.04 .
8 Y 8c 24 Ga 12e 3.04 .
8 Y 8c 25 Ga 12e 3.04 .
8 Y 8c 26 Ga 12e 3.04 .
8 Y 8c 27 Ga 12e 3.05 .
8 Y 8c 28 Ga 12e 5.03 .
8 Y 8c 29 Ga 12e 5.03 .
8 Y 8c 30 Ga 12e 5.03 .
8 Y 8c 31 Ga 12e 3.05 .
8 Y 8c 32 Ga 12e 3.05 .
8 Y 8c 33 Fe 2a 3.72 .
8 Y 8c 34 Fe 2a 3.72 .
9 Ga 12d 10 Ga 12d 3.04 .
9 Ga 12d 11 Ga 12d 3.04 .
9 Ga 12d 12 Ga 12d 5.26 .
9 Ga 12d 13 Ga 12d 6.07 .
9 Ga 12d 14 Ga 12d 5.26 .
9 Ga 12d 15 Ga 12d 4.30 .
9 Ga 12d 16 Ga 12d 5.38 .
9 Ga 12d 17 Ga 12d 2.84 .
9 Ga 12d 18 Ga 12d 5.88 .
9 Ga 12d 19 Ga 12d 5.38 .
9 Ga 12d 20 Ga 12d 2.84 .
9 Ga 12d 21 Ga 12e 7.44 .
9 Ga 12d 22 Ga 12e 5.26 .
9 Ga 12d 23 Ga 12e 5.26 .
9 Ga 12d 24 Ga 12e 3.04 .
9 Ga 12d 25 Ga 12e 4.29 .
9 Ga 12d 26 Ga 12e 3.04 .
9 Ga 12d 27 Ga 12e 5.88 .
9 Ga 12d 28 Ga 12e 2.84 .
9 Ga 12d 29 Ga 12e 5.38 .
9 Ga 12d 30 Ga 12e 4.30 .
9 Ga 12d 31 Ga 12e 2.84 .
9 Ga 12d 32 Ga 12e 5.38 .
9 Ga 12d 33 Fe 2a 4.80 .
9 Ga 12d 34 Fe 2a 4.80 .
10 Ga 12d 11 Ga 12d 5.26 .
10 Ga 12d 12 Ga 12d 6.07 .
10 Ga 12d 13 Ga 12d 5.26 .
10 Ga 12d 14 Ga 12d 3.04 .
10 Ga 12d 15 Ga 12d 5.38 .
10 Ga 12d 16 Ga 12d 5.88 .
10 Ga 12d 17 Ga 12d 2.84 .
10 Ga 12d 18 Ga 12d 5.38 .
10 Ga 12d 19 Ga 12d 4.30 .
10 Ga 12d 20 Ga 12d 2.84 .
10 Ga 12d 21 Ga 12e 5.26 .
10 Ga 12d 22 Ga 12e 7.44 .
10 Ga 12d 23 Ga 12e 3.04 .
10 Ga 12d 24 Ga 12e 4.29 .
10 Ga 12d 25 Ga 12e 3.04 .
10 Ga 12d 26 Ga 12e 5.26 .
10 Ga 12d 27 Ga 12e 2.84 .
10 Ga 12d 28 Ga 12e 4.30 .
10 Ga 12d 29 Ga 12e 5.38 .
10 Ga 12d 30 Ga 12e 2.84 .
10 Ga 12d 31 Ga 12e 5.88 .
10 Ga 12d 32 Ga 12e 5.38 .
10 Ga 12d 33 Fe 2a 4.80 .
10 Ga 12d 34 Fe 2a 4.80 .
11 Ga 12d 12 Ga 12d 3.04 .
11 Ga 12d 13 Ga 12d 5.26 .
11 Ga 12d 14 Ga 12d 6.07 .
11 Ga 12d 15 Ga 12d 2.84 .
11 Ga 12d 16 Ga 12d 5.38 .
11 Ga 12d 17 Ga 12d 5.88 .
11 Ga 12d 18 Ga 12d 2.84 .
11 Ga 12d 19 Ga 12d 5.38 .
11 Ga 12d 20 Ga 12d 4.30 .
11 Ga 12d 21 Ga 12e 5.26 .
11 Ga 12d 22 Ga 12e 3.04 .
11 Ga 12d 23 Ga 12e 7.44 .
11 Ga 12d 24 Ga 12e 5.26 .
11 Ga 12d 25 Ga 12e 3.04 .
11 Ga 12d 26 Ga 12e 4.29 .
11 Ga 12d 27 Ga 12e 5.38 .
11 Ga 12d 28 Ga 12e 2.84 .
11 Ga 12d 29 Ga 12e 4.30 .
11 Ga 12d 30 Ga 12e 5.38 .
11 Ga 12d 31 Ga 12e 2.84 .
11 Ga 12d 32 Ga 12e 5.88 .
11 Ga 12d 33 Fe 2a 4.80 .
11 Ga 12d 34 Fe 2a 4.80 .
12 Ga 12d 13 Ga 12d 3.04 .
12 Ga 12d 14 Ga 12d 5.26 .
12 Ga 12d 15 Ga 12d 2.84 .
12 Ga 12d 16 Ga 12d 5.88 .
12 Ga 12d 17 Ga 12d 5.38 .
12 Ga 12d 18 Ga 12d 2.84 .
12 Ga 12d 19 Ga 12d 4.30 .
12 Ga 12d 20 Ga 12d 5.38 .
12 Ga 12d 21 Ga 12e 3.04 .
12 Ga 12d 22 Ga 12e 4.29 .
12 Ga 12d 23 Ga 12e 5.26 .
12 Ga 12d 24 Ga 12e 7.44 .
12 Ga 12d 25 Ga 12e 5.26 .
12 Ga 12d 26 Ga 12e 3.04 .
12 Ga 12d 27 Ga 12e 5.38 .
12 Ga 12d 28 Ga 12e 4.30 .
12 Ga 12d 29 Ga 12e 2.84 .
12 Ga 12d 30 Ga 12e 5.38 .
12 Ga 12d 31 Ga 12e 5.88 .
12 Ga 12d 32 Ga 12e 2.84 .
12 Ga 12d 33 Fe 2a 4.80 .
12 Ga 12d 34 Fe 2a 4.80 .
13 Ga 12d 14 Ga 12d 3.04 .
13 Ga 12d 15 Ga 12d 4.30 .
13 Ga 12d 16 Ga 12d 2.84 .
13 Ga 12d 17 Ga 12d 5.38 .
13 Ga 12d 18 Ga 12d 5.88 .
13 Ga 12d 19 Ga 12d 2.84 .
13 Ga 12d 20 Ga 12d 5.38 .
13 Ga 12d 21 Ga 12e 4.29 .
13 Ga 12d 22 Ga 12e 3.04 .
13 Ga 12d 23 Ga 12e 3.04 .
13 Ga 12d 24 Ga 12e 5.26 .
13 Ga 12d 25 Ga 12e 7.44 .
13 Ga 12d 26 Ga 12e 5.26 .
13 Ga 12d 27 Ga 12e 5.88 .
13 Ga 12d 28 Ga 12e 5.38 .
13 Ga 12d 29 Ga 12e 2.84 .
13 Ga 12d 30 Ga 12e 4.30 .
13 Ga 12d 31 Ga 12e 5.38 .
13 Ga 12d 32 Ga 12e 2.84 .
13 Ga 12d 33 Fe 2a 4.80 .
13 Ga 12d 34 Fe 2a 4.80 .
14 Ga 12d 15 Ga 12d 5.38 .
14 Ga 12d 16 Ga 12d 2.84 .
14 Ga 12d 17 Ga 12d 5.88 .
14 Ga 12d 18 Ga 12d 5.38 .
14 Ga 12d 19 Ga 12d 2.84 .
14 Ga 12d 20 Ga 12d 4.30 .
14 Ga 12d 21 Ga 12e 3.04 .
14 Ga 12d 22 Ga 12e 5.26 .
14 Ga 12d 23 Ga 12e 4.29 .
14 Ga 12d 24 Ga 12e 3.04 .
14 Ga 12d 25 Ga 12e 5.26 .
14 Ga 12d 26 Ga 12e 7.44 .
14 Ga 12d 27 Ga 12e 2.84 .
14 Ga 12d 28 Ga 12e 5.38 .
14 Ga 12d 29 Ga 12e 4.30 .
14 Ga 12d 30 Ga 12e 2.84 .
14 Ga 12d 31 Ga 12e 5.38 .
14 Ga 12d 32 Ga 12e 5.88 .
14 Ga 12d 33 Fe 2a 4.80 .
14 Ga 12d 34 Fe 2a 4.80 .
15 Ga 12d 16 Ga 12d 3.44 .
15 Ga 12d 17 Ga 12d 3.44 .
15 Ga 12d 18 Ga 12d 3.73 .
15 Ga 12d 19 Ga 12d 3.44 .
15 Ga 12d 20 Ga 12d 3.44 .
15 Ga 12d 21 Ga 12e 5.88 .
15 Ga 12d 22 Ga 12e 2.84 .
15 Ga 12d 23 Ga 12e 5.38 .
15 Ga 12d 24 Ga 12e 5.38 .
15 Ga 12d 25 Ga 12e 5.88 .
15 Ga 12d 26 Ga 12e 2.84 .
15 Ga 12d 27 Ga 12e 7.44 .
15 Ga 12d 28 Ga 12e 5.04 .
15 Ga 12d 29 Ga 12e 5.04 .
15 Ga 12d 30 Ga 12e 6.10 .
15 Ga 12d 31 Ga 12e 5.04 .
15 Ga 12d 32 Ga 12e 5.04 .
15 Ga 12d 33 Fe 2a 2.43 .
15 Ga 12d 34 Fe 2a 6.35 .
16 Ga 12d 17 Ga 12d 3.44 .
16 Ga 12d 18 Ga 12d 3.44 .
16 Ga 12d 19 Ga 12d 3.73 .
16 Ga 12d 20 Ga 12d 3.44 .
16 Ga 12d 21 Ga 12e 2.84 .
16 Ga 12d 22 Ga 12e 4.30 .
16 Ga 12d 23 Ga 12e 2.84 .
16 Ga 12d 24 Ga 12e 4.30 .
16 Ga 12d 25 Ga 12e 5.38 .
16 Ga 12d 26 Ga 12e 5.38 .
16 Ga 12d 27 Ga 12e 5.04 .
16 Ga 12d 28 Ga 12e 7.44 .
16 Ga 12d 29 Ga 12e 5.04 .
16 Ga 12d 30 Ga 12e 5.04 .
16 Ga 12d 31 Ga 12e 6.10 .
16 Ga 12d 32 Ga 12e 5.04 .
16 Ga 12d 33 Fe 2a 2.43 .
16 Ga 12d 34 Fe 2a 6.35 .
17 Ga 12d 18 Ga 12d 3.44 .
17 Ga 12d 19 Ga 12d 3.44 .
17 Ga 12d 20 Ga 12d 3.73 .
17 Ga 12d 21 Ga 12e 5.38 .
17 Ga 12d 22 Ga 12e 5.38 .
17 Ga 12d 23 Ga 12e 4.30 .
17 Ga 12d 24 Ga 12e 2.84 .
17 Ga 12d 25 Ga 12e 2.84 .
17 Ga 12d 26 Ga 12e 4.30 .
17 Ga 12d 27 Ga 12e 5.04 .
17 Ga 12d 28 Ga 12e 5.04 .
17 Ga 12d 29 Ga 12e 7.44 .
17 Ga 12d 30 Ga 12e 5.04 .
17 Ga 12d 31 Ga 12e 5.04 .
17 Ga 12d 32 Ga 12e 6.10 .
17 Ga 12d 33 Fe 2a 2.43 .
17 Ga 12d 34 Fe 2a 6.35 .
18 Ga 12d 19 Ga 12d 3.44 .
18 Ga 12d 20 Ga 12d 3.44 .
18 Ga 12d 21 Ga 12e 4.30 .
18 Ga 12d 22 Ga 12e 2.84 .
18 Ga 12d 23 Ga 12e 5.38 .
18 Ga 12d 24 Ga 12e 5.38 .
18 Ga 12d 25 Ga 12e 4.30 .
18 Ga 12d 26 Ga 12e 2.84 .
18 Ga 12d 27 Ga 12e 6.10 .
18 Ga 12d 28 Ga 12e 5.04 .
18 Ga 12d 29 Ga 12e 5.04 .
18 Ga 12d 30 Ga 12e 7.44 .
18 Ga 12d 31 Ga 12e 5.04 .
18 Ga 12d 32 Ga 12e 5.04 .
18 Ga 12d 33 Fe 2a 2.43 .
18 Ga 12d 34 Fe 2a 6.35 .
19 Ga 12d 20 Ga 12d 3.44 .
19 Ga 12d 21 Ga 12e 2.84 .
19 Ga 12d 22 Ga 12e 5.88 .
19 Ga 12d 23 Ga 12e 2.84 .
19 Ga 12d 24 Ga 12e 5.88 .
19 Ga 12d 25 Ga 12e 5.38 .
19 Ga 12d 26 Ga 12e 5.38 .
19 Ga 12d 27 Ga 12e 5.04 .
19 Ga 12d 28 Ga 12e 6.10 .
19 Ga 12d 29 Ga 12e 5.04 .
19 Ga 12d 30 Ga 12e 5.04 .
19 Ga 12d 31 Ga 12e 7.44 .
19 Ga 12d 32 Ga 12e 5.04 .
19 Ga 12d 33 Fe 2a 2.43 .
19 Ga 12d 34 Fe 2a 6.35 .
20 Ga 12d 21 Ga 12e 5.38 .
20 Ga 12d 22 Ga 12e 5.38 .
20 Ga 12d 23 Ga 12e 5.88 .
20 Ga 12d 24 Ga 12e 2.84 .
20 Ga 12d 25 Ga 12e 2.84 .
20 Ga 12d 26 Ga 12e 5.88 .
20 Ga 12d 27 Ga 12e 5.04 .
20 Ga 12d 28 Ga 12e 5.04 .
20 Ga 12d 29 Ga 12e 6.10 .
20 Ga 12d 30 Ga 12e 5.04 .
20 Ga 12d 31 Ga 12e 5.04 .
20 Ga 12d 32 Ga 12e 7.44 .
20 Ga 12d 33 Fe 2a 2.43 .
20 Ga 12d 34 Fe 2a 6.35 .
21 Ga 12e 22 Ga 12e 3.04 .
21 Ga 12e 23 Ga 12e 3.04 .
21 Ga 12e 24 Ga 12e 5.26 .
21 Ga 12e 25 Ga 12e 6.07 .
21 Ga 12e 26 Ga 12e 5.26 .
21 Ga 12e 27 Ga 12e 4.30 .
21 Ga 12e 28 Ga 12e 5.38 .
21 Ga 12e 29 Ga 12e 2.84 .
21 Ga 12e 30 Ga 12e 5.88 .
21 Ga 12e 31 Ga 12e 5.38 .
21 Ga 12e 32 Ga 12e 2.84 .
21 Ga 12e 33 Fe 2a 4.80 .
21 Ga 12e 34 Fe 2a 4.80 .
22 Ga 12e 23 Ga 12e 5.26 .
22 Ga 12e 24 Ga 12e 6.07 .
22 Ga 12e 25 Ga 12e 5.26 .
22 Ga 12e 26 Ga 12e 3.04 .
22 Ga 12e 27 Ga 12e 5.38 .
22 Ga 12e 28 Ga 12e 5.88 .
22 Ga 12e 29 Ga 12e 2.84 .
22 Ga 12e 30 Ga 12e 5.38 .
22 Ga 12e 31 Ga 12e 4.30 .
22 Ga 12e 32 Ga 12e 2.84 .
22 Ga 12e 33 Fe 2a 4.80 .
22 Ga 12e 34 Fe 2a 4.80 .
23 Ga 12e 24 Ga 12e 3.04 .
23 Ga 12e 25 Ga 12e 5.26 .
23 Ga 12e 26 Ga 12e 6.07 .
23 Ga 12e 27 Ga 12e 2.84 .
23 Ga 12e 28 Ga 12e 5.38 .
23 Ga 12e 29 Ga 12e 5.88 .
23 Ga 12e 30 Ga 12e 2.84 .
23 Ga 12e 31 Ga 12e 5.38 .
23 Ga 12e 32 Ga 12e 4.30 .
23 Ga 12e 33 Fe 2a 4.80 .
23 Ga 12e 34 Fe 2a 4.80 .
24 Ga 12e 25 Ga 12e 3.04 .
24 Ga 12e 26 Ga 12e 5.26 .
24 Ga 12e 27 Ga 12e 2.84 .
24 Ga 12e 28 Ga 12e 5.88 .
24 Ga 12e 29 Ga 12e 5.38 .
24 Ga 12e 30 Ga 12e 2.84 .
24 Ga 12e 31 Ga 12e 4.30 .
24 Ga 12e 32 Ga 12e 5.38 .
24 Ga 12e 33 Fe 2a 4.80 .
24 Ga 12e 34 Fe 2a 4.80 .
25 Ga 12e 26 Ga 12e 3.04 .
25 Ga 12e 27 Ga 12e 4.30 .
25 Ga 12e 28 Ga 12e 2.84 .
25 Ga 12e 29 Ga 12e 5.38 .
25 Ga 12e 30 Ga 12e 5.88 .
25 Ga 12e 31 Ga 12e 2.84 .
25 Ga 12e 32 Ga 12e 5.38 .
25 Ga 12e 33 Fe 2a 4.80 .
25 Ga 12e 34 Fe 2a 4.80 .
26 Ga 12e 27 Ga 12e 5.38 .
26 Ga 12e 28 Ga 12e 2.84 .
26 Ga 12e 29 Ga 12e 5.88 .
26 Ga 12e 30 Ga 12e 5.38 .
26 Ga 12e 31 Ga 12e 2.84 .
26 Ga 12e 32 Ga 12e 4.30 .
26 Ga 12e 33 Fe 2a 4.80 .
26 Ga 12e 34 Fe 2a 4.80 .
27 Ga 12e 28 Ga 12e 3.44 .
27 Ga 12e 29 Ga 12e 3.44 .
27 Ga 12e 30 Ga 12e 3.73 .
27 Ga 12e 31 Ga 12e 3.44 .
27 Ga 12e 32 Ga 12e 3.44 .
27 Ga 12e 33 Fe 2a 6.35 .
27 Ga 12e 34 Fe 2a 2.43 .
28 Ga 12e 29 Ga 12e 3.44 .
28 Ga 12e 30 Ga 12e 3.44 .
28 Ga 12e 31 Ga 12e 3.73 .
28 Ga 12e 32 Ga 12e 3.44 .
28 Ga 12e 33 Fe 2a 6.35 .
28 Ga 12e 34 Fe 2a 2.43 .
29 Ga 12e 30 Ga 12e 3.44 .
29 Ga 12e 31 Ga 12e 3.44 .
29 Ga 12e 32 Ga 12e 3.73 .
29 Ga 12e 33 Fe 2a 6.35 .
29 Ga 12e 34 Fe 2a 2.43 .
30 Ga 12e 31 Ga 12e 3.44 .
30 Ga 12e 32 Ga 12e 3.44 .
30 Ga 12e 33 Fe 2a 6.35 .
30 Ga 12e 34 Fe 2a 2.43 .
31 Ga 12e 32 Ga 12e 3.44 .
31 Ga 12e 33 Fe 2a 6.35 .
31 Ga 12e 34 Fe 2a 2.43 .
32 Ga 12e 33 Fe 2a 6.35 .
32 Ga 12e 34 Fe 2a 2.43 .
33 Fe 2a 34 Fe 2a 7.44 .
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-1106026
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