Material:

Fe3Si2

ID:

MMD-727

Explore database:

Compounds with the same formula: Fe3Si2 (4 entries found)
Compounds with the same elements: Fe-Si (47 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

monoclinic

Space group number

12

Hermann-Mauguin

C2/m

Hall

-C 2y

Point group

2/m

Structure data:

Normalized formula

Fe3Si2

The number of formula units per unit cell

8

The total number of atoms per unit cell

40

The number of inequivalent sites per unit cell

9

Structure search

AGA search

Lattice parameters:

a (Å)

12.3688

b (Å)

5.5430

c (Å)

8.7600

α (deg.)

90.000

β (deg.)

134.940

γ (deg.)

90.000

Volume (Å3)

425.124

Density (g/cm3)

6.990

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-420.8 meV/atom

Formation energy above hull

13.8 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Fe3Si2

4 entries found

Compounds with the same elements: Fe-Si

47 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

16.48 μB/cell

Averaged magnetic moment

0.41 μB/atom

Magnetic polarization, Js = μ0Ms

0.45 T (= 358.1 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 Fe 8j 0.397250 0.245710 0.096030 0.12 . .
2 Fe 8j 0.602750 0.754290 0.903970 0.12 . .
3 Fe 8j 0.602750 0.245710 0.903970 0.12 . .
4 Fe 8j 0.397250 0.754290 0.096030 0.12 . .
5 Fe 8j 0.897250 0.745710 0.096030 0.12 . .
6 Fe 8j 0.102750 0.254290 0.903970 0.12 . .
7 Fe 8j 0.102750 0.745710 0.903970 0.12 . .
8 Fe 8j 0.897250 0.254290 0.096030 0.12 . .
9 Fe 8j 0.801740 0.250150 0.706760 0.43 . .
10 Fe 8j 0.198260 0.749850 0.293240 0.43 . .
11 Fe 8j 0.198260 0.250150 0.293240 0.43 . .
12 Fe 8j 0.801740 0.749850 0.706760 0.43 . .
13 Fe 8j 0.301740 0.750150 0.706760 0.43 . .
14 Fe 8j 0.698260 0.249850 0.293240 0.43 . .
15 Fe 8j 0.698260 0.750150 0.293240 0.43 . .
16 Fe 8j 0.301740 0.249850 0.706760 0.43 . .
17 Fe 4h -0.000000 0.740680 0.500000 0.49 . .
18 Fe 4h -0.000000 0.259320 0.500000 0.49 . .
19 Fe 4h 0.500000 0.240680 0.500000 0.49 . .
20 Fe 4h 0.500000 0.759320 0.500000 0.49 . .
21 Fe 4i 0.099580 0.000000 0.399620 2.67 . .
22 Fe 4i 0.900420 0.000000 0.600380 2.67 . .
23 Fe 4i 0.599580 0.500000 0.399620 2.67 . .
24 Fe 4i 0.400420 0.500000 0.600380 2.67 . .
25 Si 4i 0.604130 0.000000 0.401950 -0.02 . .
26 Si 4i 0.395870 0.000000 0.598050 -0.02 . .
27 Si 4i 0.104130 0.500000 0.401950 -0.02 . .
28 Si 4i 0.895870 0.500000 0.598050 -0.02 . .
29 Si 4i 0.806140 0.000000 0.207370 -0.01 . .
30 Si 4i 0.193860 0.000000 0.792630 -0.01 . .
31 Si 4i 0.306140 0.500000 0.207370 -0.01 . .
32 Si 4i 0.693860 0.500000 0.792630 -0.01 . .
33 Si 4i 0.299180 0.000000 0.196860 -0.03 . .
34 Si 4i 0.700820 0.000000 0.803140 -0.03 . .
35 Si 4i 0.799180 0.500000 0.196860 -0.03 . .
36 Si 4i 0.200820 0.500000 0.803140 -0.03 . .
37 Si 2b 0.000000 0.500000 0.000000 -0.03 . .
38 Si 2b 0.500000 0.000000 0.000000 -0.03 . .
39 Si 2a 0.000000 0.000000 0.000000 -0.01 . .
40 Si 2a 0.500000 0.500000 0.000000 -0.01 . .
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 Fe 8j 2 Fe 8j 4.77 .
1 Fe 8j 3 Fe 8j 3.92 .
1 Fe 8j 4 Fe 8j 2.72 .
1 Fe 8j 5 Fe 8j 6.78 .
1 Fe 8j 6 Fe 8j 2.73 .
1 Fe 8j 7 Fe 8j 3.89 .
1 Fe 8j 8 Fe 8j 6.18 .
1 Fe 8j 9 Fe 8j 3.98 .
1 Fe 8j 10 Fe 8j 4.75 .
1 Fe 8j 11 Fe 8j 3.88 .
1 Fe 8j 12 Fe 8j 4.84 .
1 Fe 8j 13 Fe 8j 3.86 .
1 Fe 8j 14 Fe 8j 2.79 .
1 Fe 8j 15 Fe 8j 3.91 .
1 Fe 8j 16 Fe 8j 2.71 .
1 Fe 8j 17 Fe 4h 4.76 .
1 Fe 8j 18 Fe 4h 3.89 .
1 Fe 8j 19 Fe 4h 2.79 .
1 Fe 8j 20 Fe 4h 3.88 .
1 Fe 8j 21 Fe 4i 4.57 .
1 Fe 8j 22 Fe 4i 4.56 .
1 Fe 8j 23 Fe 4i 2.43 .
1 Fe 8j 24 Fe 4i 4.59 .
1 Fe 8j 25 Si 4i 2.43 .
1 Fe 8j 26 Si 4i 4.56 .
1 Fe 8j 27 Si 4i 4.58 .
1 Fe 8j 28 Si 4i 4.59 .
1 Fe 8j 29 Si 4i 4.63 .
1 Fe 8j 30 Si 4i 2.41 .
1 Fe 8j 31 Si 4i 2.40 .
1 Fe 8j 32 Si 4i 4.59 .
1 Fe 8j 33 Si 4i 2.37 .
1 Fe 8j 34 Si 4i 4.63 .
1 Fe 8j 35 Si 4i 4.61 .
1 Fe 8j 36 Si 4i 2.38 .
1 Fe 8j 37 Si 2b 4.58 .
1 Fe 8j 38 Si 2b 2.38 .
1 Fe 8j 39 Si 2a 4.57 .
1 Fe 8j 40 Si 2a 2.41 .
2 Fe 8j 3 Fe 8j 2.72 .
2 Fe 8j 4 Fe 8j 3.92 .
2 Fe 8j 5 Fe 8j 2.73 .
2 Fe 8j 6 Fe 8j 6.78 .
2 Fe 8j 7 Fe 8j 6.18 .
2 Fe 8j 8 Fe 8j 3.89 .
2 Fe 8j 9 Fe 8j 4.75 .
2 Fe 8j 10 Fe 8j 3.98 .
2 Fe 8j 11 Fe 8j 4.84 .
2 Fe 8j 12 Fe 8j 3.88 .
2 Fe 8j 13 Fe 8j 2.79 .
2 Fe 8j 14 Fe 8j 3.86 .
2 Fe 8j 15 Fe 8j 2.71 .
2 Fe 8j 16 Fe 8j 3.91 .
2 Fe 8j 17 Fe 4h 3.89 .
2 Fe 8j 18 Fe 4h 4.76 .
2 Fe 8j 19 Fe 4h 3.88 .
2 Fe 8j 20 Fe 4h 2.79 .
2 Fe 8j 21 Fe 4i 4.56 .
2 Fe 8j 22 Fe 4i 4.57 .
2 Fe 8j 23 Fe 4i 4.59 .
2 Fe 8j 24 Fe 4i 2.43 .
2 Fe 8j 25 Si 4i 4.56 .
2 Fe 8j 26 Si 4i 2.43 .
2 Fe 8j 27 Si 4i 4.59 .
2 Fe 8j 28 Si 4i 4.58 .
2 Fe 8j 29 Si 4i 2.41 .
2 Fe 8j 30 Si 4i 4.63 .
2 Fe 8j 31 Si 4i 4.59 .
2 Fe 8j 32 Si 4i 2.40 .
2 Fe 8j 33 Si 4i 4.63 .
2 Fe 8j 34 Si 4i 2.37 .
2 Fe 8j 35 Si 4i 2.38 .
2 Fe 8j 36 Si 4i 4.61 .
2 Fe 8j 37 Si 2b 4.58 .
2 Fe 8j 38 Si 2b 2.38 .
2 Fe 8j 39 Si 2a 4.57 .
2 Fe 8j 40 Si 2a 2.41 .
3 Fe 8j 4 Fe 8j 4.77 .
3 Fe 8j 5 Fe 8j 3.89 .
3 Fe 8j 6 Fe 8j 6.18 .
3 Fe 8j 7 Fe 8j 6.78 .
3 Fe 8j 8 Fe 8j 2.73 .
3 Fe 8j 9 Fe 8j 3.88 .
3 Fe 8j 10 Fe 8j 4.84 .
3 Fe 8j 11 Fe 8j 3.98 .
3 Fe 8j 12 Fe 8j 4.75 .
3 Fe 8j 13 Fe 8j 3.91 .
3 Fe 8j 14 Fe 8j 2.71 .
3 Fe 8j 15 Fe 8j 3.86 .
3 Fe 8j 16 Fe 8j 2.79 .
3 Fe 8j 17 Fe 4h 4.76 .
3 Fe 8j 18 Fe 4h 3.89 .
3 Fe 8j 19 Fe 4h 2.79 .
3 Fe 8j 20 Fe 4h 3.88 .
3 Fe 8j 21 Fe 4i 4.56 .
3 Fe 8j 22 Fe 4i 4.57 .
3 Fe 8j 23 Fe 4i 4.59 .
3 Fe 8j 24 Fe 4i 2.43 .
3 Fe 8j 25 Si 4i 4.56 .
3 Fe 8j 26 Si 4i 2.43 .
3 Fe 8j 27 Si 4i 4.59 .
3 Fe 8j 28 Si 4i 4.58 .
3 Fe 8j 29 Si 4i 2.41 .
3 Fe 8j 30 Si 4i 4.63 .
3 Fe 8j 31 Si 4i 4.59 .
3 Fe 8j 32 Si 4i 2.40 .
3 Fe 8j 33 Si 4i 4.63 .
3 Fe 8j 34 Si 4i 2.37 .
3 Fe 8j 35 Si 4i 2.38 .
3 Fe 8j 36 Si 4i 4.61 .
3 Fe 8j 37 Si 2b 4.58 .
3 Fe 8j 38 Si 2b 2.38 .
3 Fe 8j 39 Si 2a 4.57 .
3 Fe 8j 40 Si 2a 2.41 .
4 Fe 8j 5 Fe 8j 6.18 .
4 Fe 8j 6 Fe 8j 3.89 .
4 Fe 8j 7 Fe 8j 2.73 .
4 Fe 8j 8 Fe 8j 6.78 .
4 Fe 8j 9 Fe 8j 4.84 .
4 Fe 8j 10 Fe 8j 3.88 .
4 Fe 8j 11 Fe 8j 4.75 .
4 Fe 8j 12 Fe 8j 3.98 .
4 Fe 8j 13 Fe 8j 2.71 .
4 Fe 8j 14 Fe 8j 3.91 .
4 Fe 8j 15 Fe 8j 2.79 .
4 Fe 8j 16 Fe 8j 3.86 .
4 Fe 8j 17 Fe 4h 3.89 .
4 Fe 8j 18 Fe 4h 4.76 .
4 Fe 8j 19 Fe 4h 3.88 .
4 Fe 8j 20 Fe 4h 2.79 .
4 Fe 8j 21 Fe 4i 4.57 .
4 Fe 8j 22 Fe 4i 4.56 .
4 Fe 8j 23 Fe 4i 2.43 .
4 Fe 8j 24 Fe 4i 4.59 .
4 Fe 8j 25 Si 4i 2.43 .
4 Fe 8j 26 Si 4i 4.56 .
4 Fe 8j 27 Si 4i 4.58 .
4 Fe 8j 28 Si 4i 4.59 .
4 Fe 8j 29 Si 4i 4.63 .
4 Fe 8j 30 Si 4i 2.41 .
4 Fe 8j 31 Si 4i 2.40 .
4 Fe 8j 32 Si 4i 4.59 .
4 Fe 8j 33 Si 4i 2.37 .
4 Fe 8j 34 Si 4i 4.63 .
4 Fe 8j 35 Si 4i 4.61 .
4 Fe 8j 36 Si 4i 2.38 .
4 Fe 8j 37 Si 2b 4.58 .
4 Fe 8j 38 Si 2b 2.38 .
4 Fe 8j 39 Si 2a 4.57 .
4 Fe 8j 40 Si 2a 2.41 .
5 Fe 8j 6 Fe 8j 4.77 .
5 Fe 8j 7 Fe 8j 3.92 .
5 Fe 8j 8 Fe 8j 2.72 .
5 Fe 8j 9 Fe 8j 3.86 .
5 Fe 8j 10 Fe 8j 2.79 .
5 Fe 8j 11 Fe 8j 3.91 .
5 Fe 8j 12 Fe 8j 2.71 .
5 Fe 8j 13 Fe 8j 3.98 .
5 Fe 8j 14 Fe 8j 4.75 .
5 Fe 8j 15 Fe 8j 3.88 .
5 Fe 8j 16 Fe 8j 4.84 .
5 Fe 8j 17 Fe 4h 2.79 .
5 Fe 8j 18 Fe 4h 3.88 .
5 Fe 8j 19 Fe 4h 4.76 .
5 Fe 8j 20 Fe 4h 3.89 .
5 Fe 8j 21 Fe 4i 2.43 .
5 Fe 8j 22 Fe 4i 4.59 .
5 Fe 8j 23 Fe 4i 4.57 .
5 Fe 8j 24 Fe 4i 4.56 .
5 Fe 8j 25 Si 4i 4.58 .
5 Fe 8j 26 Si 4i 4.59 .
5 Fe 8j 27 Si 4i 2.43 .
5 Fe 8j 28 Si 4i 4.56 .
5 Fe 8j 29 Si 4i 2.40 .
5 Fe 8j 30 Si 4i 4.59 .
5 Fe 8j 31 Si 4i 4.63 .
5 Fe 8j 32 Si 4i 2.41 .
5 Fe 8j 33 Si 4i 4.61 .
5 Fe 8j 34 Si 4i 2.38 .
5 Fe 8j 35 Si 4i 2.37 .
5 Fe 8j 36 Si 4i 4.63 .
5 Fe 8j 37 Si 2b 2.38 .
5 Fe 8j 38 Si 2b 4.58 .
5 Fe 8j 39 Si 2a 2.41 .
5 Fe 8j 40 Si 2a 4.57 .
6 Fe 8j 7 Fe 8j 2.72 .
6 Fe 8j 8 Fe 8j 3.92 .
6 Fe 8j 9 Fe 8j 2.79 .
6 Fe 8j 10 Fe 8j 3.86 .
6 Fe 8j 11 Fe 8j 2.71 .
6 Fe 8j 12 Fe 8j 3.91 .
6 Fe 8j 13 Fe 8j 4.75 .
6 Fe 8j 14 Fe 8j 3.98 .
6 Fe 8j 15 Fe 8j 4.84 .
6 Fe 8j 16 Fe 8j 3.88 .
6 Fe 8j 17 Fe 4h 3.88 .
6 Fe 8j 18 Fe 4h 2.79 .
6 Fe 8j 19 Fe 4h 3.89 .
6 Fe 8j 20 Fe 4h 4.76 .
6 Fe 8j 21 Fe 4i 4.59 .
6 Fe 8j 22 Fe 4i 2.43 .
6 Fe 8j 23 Fe 4i 4.56 .
6 Fe 8j 24 Fe 4i 4.57 .
6 Fe 8j 25 Si 4i 4.59 .
6 Fe 8j 26 Si 4i 4.58 .
6 Fe 8j 27 Si 4i 4.56 .
6 Fe 8j 28 Si 4i 2.43 .
6 Fe 8j 29 Si 4i 4.59 .
6 Fe 8j 30 Si 4i 2.40 .
6 Fe 8j 31 Si 4i 2.41 .
6 Fe 8j 32 Si 4i 4.63 .
6 Fe 8j 33 Si 4i 2.38 .
6 Fe 8j 34 Si 4i 4.61 .
6 Fe 8j 35 Si 4i 4.63 .
6 Fe 8j 36 Si 4i 2.37 .
6 Fe 8j 37 Si 2b 2.38 .
6 Fe 8j 38 Si 2b 4.58 .
6 Fe 8j 39 Si 2a 2.41 .
6 Fe 8j 40 Si 2a 4.57 .
7 Fe 8j 8 Fe 8j 4.77 .
7 Fe 8j 9 Fe 8j 3.91 .
7 Fe 8j 10 Fe 8j 2.71 .
7 Fe 8j 11 Fe 8j 3.86 .
7 Fe 8j 12 Fe 8j 2.79 .
7 Fe 8j 13 Fe 8j 3.88 .
7 Fe 8j 14 Fe 8j 4.84 .
7 Fe 8j 15 Fe 8j 3.98 .
7 Fe 8j 16 Fe 8j 4.75 .
7 Fe 8j 17 Fe 4h 2.79 .
7 Fe 8j 18 Fe 4h 3.88 .
7 Fe 8j 19 Fe 4h 4.76 .
7 Fe 8j 20 Fe 4h 3.89 .
7 Fe 8j 21 Fe 4i 4.59 .
7 Fe 8j 22 Fe 4i 2.43 .
7 Fe 8j 23 Fe 4i 4.56 .
7 Fe 8j 24 Fe 4i 4.57 .
7 Fe 8j 25 Si 4i 4.59 .
7 Fe 8j 26 Si 4i 4.58 .
7 Fe 8j 27 Si 4i 4.56 .
7 Fe 8j 28 Si 4i 2.43 .
7 Fe 8j 29 Si 4i 4.59 .
7 Fe 8j 30 Si 4i 2.40 .
7 Fe 8j 31 Si 4i 2.41 .
7 Fe 8j 32 Si 4i 4.63 .
7 Fe 8j 33 Si 4i 2.38 .
7 Fe 8j 34 Si 4i 4.61 .
7 Fe 8j 35 Si 4i 4.63 .
7 Fe 8j 36 Si 4i 2.37 .
7 Fe 8j 37 Si 2b 2.38 .
7 Fe 8j 38 Si 2b 4.58 .
7 Fe 8j 39 Si 2a 2.41 .
7 Fe 8j 40 Si 2a 4.57 .
8 Fe 8j 9 Fe 8j 2.71 .
8 Fe 8j 10 Fe 8j 3.91 .
8 Fe 8j 11 Fe 8j 2.79 .
8 Fe 8j 12 Fe 8j 3.86 .
8 Fe 8j 13 Fe 8j 4.84 .
8 Fe 8j 14 Fe 8j 3.88 .
8 Fe 8j 15 Fe 8j 4.75 .
8 Fe 8j 16 Fe 8j 3.98 .
8 Fe 8j 17 Fe 4h 3.88 .
8 Fe 8j 18 Fe 4h 2.79 .
8 Fe 8j 19 Fe 4h 3.89 .
8 Fe 8j 20 Fe 4h 4.76 .
8 Fe 8j 21 Fe 4i 2.43 .
8 Fe 8j 22 Fe 4i 4.59 .
8 Fe 8j 23 Fe 4i 4.57 .
8 Fe 8j 24 Fe 4i 4.56 .
8 Fe 8j 25 Si 4i 4.58 .
8 Fe 8j 26 Si 4i 4.59 .
8 Fe 8j 27 Si 4i 2.43 .
8 Fe 8j 28 Si 4i 4.56 .
8 Fe 8j 29 Si 4i 2.40 .
8 Fe 8j 30 Si 4i 4.59 .
8 Fe 8j 31 Si 4i 4.63 .
8 Fe 8j 32 Si 4i 2.41 .
8 Fe 8j 33 Si 4i 4.61 .
8 Fe 8j 34 Si 4i 2.38 .
8 Fe 8j 35 Si 4i 2.37 .
8 Fe 8j 36 Si 4i 4.63 .
8 Fe 8j 37 Si 2b 2.38 .
8 Fe 8j 38 Si 2b 4.58 .
8 Fe 8j 39 Si 2a 2.41 .
8 Fe 8j 40 Si 2a 4.57 .
9 Fe 8j 10 Fe 8j 4.75 .
9 Fe 8j 11 Fe 8j 3.85 .
9 Fe 8j 12 Fe 8j 2.77 .
9 Fe 8j 13 Fe 8j 6.78 .
9 Fe 8j 14 Fe 8j 2.87 .
9 Fe 8j 15 Fe 8j 3.99 .
9 Fe 8j 16 Fe 8j 6.18 .
9 Fe 8j 17 Fe 4h 4.79 .
9 Fe 8j 18 Fe 4h 3.95 .
9 Fe 8j 19 Fe 4h 2.77 .
9 Fe 8j 20 Fe 4h 3.88 .
9 Fe 8j 21 Fe 4i 4.55 .
9 Fe 8j 22 Fe 4i 2.43 .
9 Fe 8j 23 Fe 4i 2.43 .
9 Fe 8j 24 Fe 4i 4.57 .
9 Fe 8j 25 Si 4i 2.41 .
9 Fe 8j 26 Si 4i 4.61 .
9 Fe 8j 27 Si 4i 4.56 .
9 Fe 8j 28 Si 4i 2.40 .
9 Fe 8j 29 Si 4i 4.56 .
9 Fe 8j 30 Si 4i 4.57 .
9 Fe 8j 31 Si 4i 4.55 .
9 Fe 8j 32 Si 4i 2.38 .
9 Fe 8j 33 Si 4i 4.57 .
9 Fe 8j 34 Si 4i 2.38 .
9 Fe 8j 35 Si 4i 4.53 .
9 Fe 8j 36 Si 4i 4.59 .
9 Fe 8j 37 Si 2b 2.37 .
9 Fe 8j 38 Si 2b 4.64 .
9 Fe 8j 39 Si 2a 2.37 .
9 Fe 8j 40 Si 2a 4.64 .
10 Fe 8j 11 Fe 8j 2.77 .
10 Fe 8j 12 Fe 8j 3.85 .
10 Fe 8j 13 Fe 8j 2.87 .
10 Fe 8j 14 Fe 8j 6.78 .
10 Fe 8j 15 Fe 8j 6.18 .
10 Fe 8j 16 Fe 8j 3.99 .
10 Fe 8j 17 Fe 4h 3.95 .
10 Fe 8j 18 Fe 4h 4.79 .
10 Fe 8j 19 Fe 4h 3.88 .
10 Fe 8j 20 Fe 4h 2.77 .
10 Fe 8j 21 Fe 4i 2.43 .
10 Fe 8j 22 Fe 4i 4.55 .
10 Fe 8j 23 Fe 4i 4.57 .
10 Fe 8j 24 Fe 4i 2.43 .
10 Fe 8j 25 Si 4i 4.61 .
10 Fe 8j 26 Si 4i 2.41 .
10 Fe 8j 27 Si 4i 2.40 .
10 Fe 8j 28 Si 4i 4.56 .
10 Fe 8j 29 Si 4i 4.57 .
10 Fe 8j 30 Si 4i 4.56 .
10 Fe 8j 31 Si 4i 2.38 .
10 Fe 8j 32 Si 4i 4.55 .
10 Fe 8j 33 Si 4i 2.38 .
10 Fe 8j 34 Si 4i 4.57 .
10 Fe 8j 35 Si 4i 4.59 .
10 Fe 8j 36 Si 4i 4.53 .
10 Fe 8j 37 Si 2b 2.37 .
10 Fe 8j 38 Si 2b 4.64 .
10 Fe 8j 39 Si 2a 2.37 .
10 Fe 8j 40 Si 2a 4.64 .
11 Fe 8j 12 Fe 8j 4.75 .
11 Fe 8j 13 Fe 8j 3.99 .
11 Fe 8j 14 Fe 8j 6.18 .
11 Fe 8j 15 Fe 8j 6.78 .
11 Fe 8j 16 Fe 8j 2.87 .
11 Fe 8j 17 Fe 4h 4.79 .
11 Fe 8j 18 Fe 4h 3.95 .
11 Fe 8j 19 Fe 4h 2.77 .
11 Fe 8j 20 Fe 4h 3.88 .
11 Fe 8j 21 Fe 4i 2.43 .
11 Fe 8j 22 Fe 4i 4.55 .
11 Fe 8j 23 Fe 4i 4.57 .
11 Fe 8j 24 Fe 4i 2.43 .
11 Fe 8j 25 Si 4i 4.61 .
11 Fe 8j 26 Si 4i 2.41 .
11 Fe 8j 27 Si 4i 2.40 .
11 Fe 8j 28 Si 4i 4.56 .
11 Fe 8j 29 Si 4i 4.57 .
11 Fe 8j 30 Si 4i 4.56 .
11 Fe 8j 31 Si 4i 2.38 .
11 Fe 8j 32 Si 4i 4.55 .
11 Fe 8j 33 Si 4i 2.38 .
11 Fe 8j 34 Si 4i 4.57 .
11 Fe 8j 35 Si 4i 4.59 .
11 Fe 8j 36 Si 4i 4.53 .
11 Fe 8j 37 Si 2b 2.37 .
11 Fe 8j 38 Si 2b 4.64 .
11 Fe 8j 39 Si 2a 2.37 .
11 Fe 8j 40 Si 2a 4.64 .
12 Fe 8j 13 Fe 8j 6.18 .
12 Fe 8j 14 Fe 8j 3.99 .
12 Fe 8j 15 Fe 8j 2.87 .
12 Fe 8j 16 Fe 8j 6.78 .
12 Fe 8j 17 Fe 4h 3.95 .
12 Fe 8j 18 Fe 4h 4.79 .
12 Fe 8j 19 Fe 4h 3.88 .
12 Fe 8j 20 Fe 4h 2.77 .
12 Fe 8j 21 Fe 4i 4.55 .
12 Fe 8j 22 Fe 4i 2.43 .
12 Fe 8j 23 Fe 4i 2.43 .
12 Fe 8j 24 Fe 4i 4.57 .
12 Fe 8j 25 Si 4i 2.41 .
12 Fe 8j 26 Si 4i 4.61 .
12 Fe 8j 27 Si 4i 4.56 .
12 Fe 8j 28 Si 4i 2.40 .
12 Fe 8j 29 Si 4i 4.56 .
12 Fe 8j 30 Si 4i 4.57 .
12 Fe 8j 31 Si 4i 4.55 .
12 Fe 8j 32 Si 4i 2.38 .
12 Fe 8j 33 Si 4i 4.57 .
12 Fe 8j 34 Si 4i 2.38 .
12 Fe 8j 35 Si 4i 4.53 .
12 Fe 8j 36 Si 4i 4.59 .
12 Fe 8j 37 Si 2b 2.37 .
12 Fe 8j 38 Si 2b 4.64 .
12 Fe 8j 39 Si 2a 2.37 .
12 Fe 8j 40 Si 2a 4.64 .
13 Fe 8j 14 Fe 8j 4.75 .
13 Fe 8j 15 Fe 8j 3.85 .
13 Fe 8j 16 Fe 8j 2.77 .
13 Fe 8j 17 Fe 4h 2.77 .
13 Fe 8j 18 Fe 4h 3.88 .
13 Fe 8j 19 Fe 4h 4.79 .
13 Fe 8j 20 Fe 4h 3.95 .
13 Fe 8j 21 Fe 4i 2.43 .
13 Fe 8j 22 Fe 4i 4.57 .
13 Fe 8j 23 Fe 4i 4.55 .
13 Fe 8j 24 Fe 4i 2.43 .
13 Fe 8j 25 Si 4i 4.56 .
13 Fe 8j 26 Si 4i 2.40 .
13 Fe 8j 27 Si 4i 2.41 .
13 Fe 8j 28 Si 4i 4.61 .
13 Fe 8j 29 Si 4i 4.55 .
13 Fe 8j 30 Si 4i 2.38 .
13 Fe 8j 31 Si 4i 4.56 .
13 Fe 8j 32 Si 4i 4.57 .
13 Fe 8j 33 Si 4i 4.53 .
13 Fe 8j 34 Si 4i 4.59 .
13 Fe 8j 35 Si 4i 4.57 .
13 Fe 8j 36 Si 4i 2.38 .
13 Fe 8j 37 Si 2b 4.64 .
13 Fe 8j 38 Si 2b 2.37 .
13 Fe 8j 39 Si 2a 4.64 .
13 Fe 8j 40 Si 2a 2.37 .
14 Fe 8j 15 Fe 8j 2.77 .
14 Fe 8j 16 Fe 8j 3.85 .
14 Fe 8j 17 Fe 4h 3.88 .
14 Fe 8j 18 Fe 4h 2.77 .
14 Fe 8j 19 Fe 4h 3.95 .
14 Fe 8j 20 Fe 4h 4.79 .
14 Fe 8j 21 Fe 4i 4.57 .
14 Fe 8j 22 Fe 4i 2.43 .
14 Fe 8j 23 Fe 4i 2.43 .
14 Fe 8j 24 Fe 4i 4.55 .
14 Fe 8j 25 Si 4i 2.40 .
14 Fe 8j 26 Si 4i 4.56 .
14 Fe 8j 27 Si 4i 4.61 .
14 Fe 8j 28 Si 4i 2.41 .
14 Fe 8j 29 Si 4i 2.38 .
14 Fe 8j 30 Si 4i 4.55 .
14 Fe 8j 31 Si 4i 4.57 .
14 Fe 8j 32 Si 4i 4.56 .
14 Fe 8j 33 Si 4i 4.59 .
14 Fe 8j 34 Si 4i 4.53 .
14 Fe 8j 35 Si 4i 2.38 .
14 Fe 8j 36 Si 4i 4.57 .
14 Fe 8j 37 Si 2b 4.64 .
14 Fe 8j 38 Si 2b 2.37 .
14 Fe 8j 39 Si 2a 4.64 .
14 Fe 8j 40 Si 2a 2.37 .
15 Fe 8j 16 Fe 8j 4.75 .
15 Fe 8j 17 Fe 4h 2.77 .
15 Fe 8j 18 Fe 4h 3.88 .
15 Fe 8j 19 Fe 4h 4.79 .
15 Fe 8j 20 Fe 4h 3.95 .
15 Fe 8j 21 Fe 4i 4.57 .
15 Fe 8j 22 Fe 4i 2.43 .
15 Fe 8j 23 Fe 4i 2.43 .
15 Fe 8j 24 Fe 4i 4.55 .
15 Fe 8j 25 Si 4i 2.40 .
15 Fe 8j 26 Si 4i 4.56 .
15 Fe 8j 27 Si 4i 4.61 .
15 Fe 8j 28 Si 4i 2.41 .
15 Fe 8j 29 Si 4i 2.38 .
15 Fe 8j 30 Si 4i 4.55 .
15 Fe 8j 31 Si 4i 4.57 .
15 Fe 8j 32 Si 4i 4.56 .
15 Fe 8j 33 Si 4i 4.59 .
15 Fe 8j 34 Si 4i 4.53 .
15 Fe 8j 35 Si 4i 2.38 .
15 Fe 8j 36 Si 4i 4.57 .
15 Fe 8j 37 Si 2b 4.64 .
15 Fe 8j 38 Si 2b 2.37 .
15 Fe 8j 39 Si 2a 4.64 .
15 Fe 8j 40 Si 2a 2.37 .
16 Fe 8j 17 Fe 4h 3.88 .
16 Fe 8j 18 Fe 4h 2.77 .
16 Fe 8j 19 Fe 4h 3.95 .
16 Fe 8j 20 Fe 4h 4.79 .
16 Fe 8j 21 Fe 4i 2.43 .
16 Fe 8j 22 Fe 4i 4.57 .
16 Fe 8j 23 Fe 4i 4.55 .
16 Fe 8j 24 Fe 4i 2.43 .
16 Fe 8j 25 Si 4i 4.56 .
16 Fe 8j 26 Si 4i 2.40 .
16 Fe 8j 27 Si 4i 2.41 .
16 Fe 8j 28 Si 4i 4.61 .
16 Fe 8j 29 Si 4i 4.55 .
16 Fe 8j 30 Si 4i 2.38 .
16 Fe 8j 31 Si 4i 4.56 .
16 Fe 8j 32 Si 4i 4.57 .
16 Fe 8j 33 Si 4i 4.53 .
16 Fe 8j 34 Si 4i 4.59 .
16 Fe 8j 35 Si 4i 4.57 .
16 Fe 8j 36 Si 4i 2.38 .
16 Fe 8j 37 Si 2b 4.64 .
16 Fe 8j 38 Si 2b 2.37 .
16 Fe 8j 39 Si 2a 4.64 .
16 Fe 8j 40 Si 2a 2.37 .
17 Fe 4h 18 Fe 4h 2.67 .
17 Fe 4h 19 Fe 4h 6.78 .
17 Fe 4h 20 Fe 4h 6.19 .
17 Fe 4h 21 Fe 4i 2.43 .
17 Fe 4h 22 Fe 4i 2.43 .
17 Fe 4h 23 Fe 4i 4.57 .
17 Fe 4h 24 Fe 4i 4.57 .
17 Fe 4h 25 Si 4i 4.56 .
17 Fe 4h 26 Si 4i 4.56 .
17 Fe 4h 27 Si 4i 2.40 .
17 Fe 4h 28 Si 4i 2.40 .
17 Fe 4h 29 Si 4i 2.39 .
17 Fe 4h 30 Si 4i 2.39 .
17 Fe 4h 31 Si 4i 4.62 .
17 Fe 4h 32 Si 4i 4.62 .
17 Fe 4h 33 Si 4i 4.59 .
17 Fe 4h 34 Si 4i 4.59 .
17 Fe 4h 35 Si 4i 2.38 .
17 Fe 4h 36 Si 4i 2.38 .
17 Fe 4h 37 Si 2b 4.58 .
17 Fe 4h 38 Si 2b 4.61 .
17 Fe 4h 39 Si 2a 4.61 .
17 Fe 4h 40 Si 2a 4.58 .
18 Fe 4h 19 Fe 4h 6.19 .
18 Fe 4h 20 Fe 4h 6.78 .
18 Fe 4h 21 Fe 4i 2.43 .
18 Fe 4h 22 Fe 4i 2.43 .
18 Fe 4h 23 Fe 4i 4.57 .
18 Fe 4h 24 Fe 4i 4.57 .
18 Fe 4h 25 Si 4i 4.56 .
18 Fe 4h 26 Si 4i 4.56 .
18 Fe 4h 27 Si 4i 2.40 .
18 Fe 4h 28 Si 4i 2.40 .
18 Fe 4h 29 Si 4i 2.39 .
18 Fe 4h 30 Si 4i 2.39 .
18 Fe 4h 31 Si 4i 4.62 .
18 Fe 4h 32 Si 4i 4.62 .
18 Fe 4h 33 Si 4i 4.59 .
18 Fe 4h 34 Si 4i 4.59 .
18 Fe 4h 35 Si 4i 2.38 .
18 Fe 4h 36 Si 4i 2.38 .
18 Fe 4h 37 Si 2b 4.58 .
18 Fe 4h 38 Si 2b 4.61 .
18 Fe 4h 39 Si 2a 4.61 .
18 Fe 4h 40 Si 2a 4.58 .
19 Fe 4h 20 Fe 4h 2.67 .
19 Fe 4h 21 Fe 4i 4.57 .
19 Fe 4h 22 Fe 4i 4.57 .
19 Fe 4h 23 Fe 4i 2.43 .
19 Fe 4h 24 Fe 4i 2.43 .
19 Fe 4h 25 Si 4i 2.40 .
19 Fe 4h 26 Si 4i 2.40 .
19 Fe 4h 27 Si 4i 4.56 .
19 Fe 4h 28 Si 4i 4.56 .
19 Fe 4h 29 Si 4i 4.62 .
19 Fe 4h 30 Si 4i 4.62 .
19 Fe 4h 31 Si 4i 2.39 .
19 Fe 4h 32 Si 4i 2.39 .
19 Fe 4h 33 Si 4i 2.38 .
19 Fe 4h 34 Si 4i 2.38 .
19 Fe 4h 35 Si 4i 4.59 .
19 Fe 4h 36 Si 4i 4.59 .
19 Fe 4h 37 Si 2b 4.61 .
19 Fe 4h 38 Si 2b 4.58 .
19 Fe 4h 39 Si 2a 4.58 .
19 Fe 4h 40 Si 2a 4.61 .
20 Fe 4h 21 Fe 4i 4.57 .
20 Fe 4h 22 Fe 4i 4.57 .
20 Fe 4h 23 Fe 4i 2.43 .
20 Fe 4h 24 Fe 4i 2.43 .
20 Fe 4h 25 Si 4i 2.40 .
20 Fe 4h 26 Si 4i 2.40 .
20 Fe 4h 27 Si 4i 4.56 .
20 Fe 4h 28 Si 4i 4.56 .
20 Fe 4h 29 Si 4i 4.62 .
20 Fe 4h 30 Si 4i 4.62 .
20 Fe 4h 31 Si 4i 2.39 .
20 Fe 4h 32 Si 4i 2.39 .
20 Fe 4h 33 Si 4i 2.38 .
20 Fe 4h 34 Si 4i 2.38 .
20 Fe 4h 35 Si 4i 4.59 .
20 Fe 4h 36 Si 4i 4.59 .
20 Fe 4h 37 Si 2b 4.61 .
20 Fe 4h 38 Si 2b 4.58 .
20 Fe 4h 39 Si 2a 4.58 .
20 Fe 4h 40 Si 2a 4.61 .
21 Fe 4i 22 Fe 4i 3.91 .
21 Fe 4i 23 Fe 4i 6.78 .
21 Fe 4i 24 Fe 4i 3.92 .
21 Fe 4i 25 Si 4i 6.14 .
21 Fe 4i 26 Si 4i 2.73 .
21 Fe 4i 27 Si 4i 2.77 .
21 Fe 4i 28 Si 4i 4.82 .
21 Fe 4i 29 Si 4i 2.72 .
21 Fe 4i 30 Si 4i 2.75 .
21 Fe 4i 31 Si 4i 4.81 .
21 Fe 4i 32 Si 4i 4.84 .
21 Fe 4i 33 Si 4i 3.93 .
21 Fe 4i 34 Si 4i 3.90 .
21 Fe 4i 35 Si 4i 3.91 .
21 Fe 4i 36 Si 4i 3.94 .
21 Fe 4i 37 Si 2b 3.92 .
21 Fe 4i 38 Si 2b 3.92 .
21 Fe 4i 39 Si 2a 2.77 .
21 Fe 4i 40 Si 2a 4.80 .
22 Fe 4i 23 Fe 4i 3.92 .
22 Fe 4i 24 Fe 4i 6.78 .
22 Fe 4i 25 Si 4i 2.73 .
22 Fe 4i 26 Si 4i 6.14 .
22 Fe 4i 27 Si 4i 4.82 .
22 Fe 4i 28 Si 4i 2.77 .
22 Fe 4i 29 Si 4i 2.75 .
22 Fe 4i 30 Si 4i 2.72 .
22 Fe 4i 31 Si 4i 4.84 .
22 Fe 4i 32 Si 4i 4.81 .
22 Fe 4i 33 Si 4i 3.90 .
22 Fe 4i 34 Si 4i 3.93 .
22 Fe 4i 35 Si 4i 3.94 .
22 Fe 4i 36 Si 4i 3.91 .
22 Fe 4i 37 Si 2b 3.92 .
22 Fe 4i 38 Si 2b 3.92 .
22 Fe 4i 39 Si 2a 2.77 .
22 Fe 4i 40 Si 2a 4.80 .
23 Fe 4i 24 Fe 4i 3.91 .
23 Fe 4i 25 Si 4i 2.77 .
23 Fe 4i 26 Si 4i 4.82 .
23 Fe 4i 27 Si 4i 6.14 .
23 Fe 4i 28 Si 4i 2.73 .
23 Fe 4i 29 Si 4i 4.81 .
23 Fe 4i 30 Si 4i 4.84 .
23 Fe 4i 31 Si 4i 2.72 .
23 Fe 4i 32 Si 4i 2.75 .
23 Fe 4i 33 Si 4i 3.91 .
23 Fe 4i 34 Si 4i 3.94 .
23 Fe 4i 35 Si 4i 3.93 .
23 Fe 4i 36 Si 4i 3.90 .
23 Fe 4i 37 Si 2b 3.92 .
23 Fe 4i 38 Si 2b 3.92 .
23 Fe 4i 39 Si 2a 4.80 .
23 Fe 4i 40 Si 2a 2.77 .
24 Fe 4i 25 Si 4i 4.82 .
24 Fe 4i 26 Si 4i 2.77 .
24 Fe 4i 27 Si 4i 2.73 .
24 Fe 4i 28 Si 4i 6.14 .
24 Fe 4i 29 Si 4i 4.84 .
24 Fe 4i 30 Si 4i 4.81 .
24 Fe 4i 31 Si 4i 2.75 .
24 Fe 4i 32 Si 4i 2.72 .
24 Fe 4i 33 Si 4i 3.94 .
24 Fe 4i 34 Si 4i 3.91 .
24 Fe 4i 35 Si 4i 3.90 .
24 Fe 4i 36 Si 4i 3.93 .
24 Fe 4i 37 Si 2b 3.92 .
24 Fe 4i 38 Si 2b 3.92 .
24 Fe 4i 39 Si 2a 4.80 .
24 Fe 4i 40 Si 2a 2.77 .
25 Si 4i 26 Si 4i 3.98 .
25 Si 4i 27 Si 4i 6.78 .
25 Si 4i 28 Si 4i 3.86 .
25 Si 4i 29 Si 4i 3.89 .
25 Si 4i 30 Si 4i 4.00 .
25 Si 4i 31 Si 4i 3.91 .
25 Si 4i 32 Si 4i 3.91 .
25 Si 4i 33 Si 4i 2.81 .
25 Si 4i 34 Si 4i 2.80 .
25 Si 4i 35 Si 4i 4.78 .
25 Si 4i 36 Si 4i 4.81 .
25 Si 4i 37 Si 2b 4.78 .
25 Si 4i 38 Si 2b 2.77 .
25 Si 4i 39 Si 2a 3.90 .
25 Si 4i 40 Si 2a 3.92 .
26 Si 4i 27 Si 4i 3.86 .
26 Si 4i 28 Si 4i 6.78 .
26 Si 4i 29 Si 4i 4.00 .
26 Si 4i 30 Si 4i 3.89 .
26 Si 4i 31 Si 4i 3.91 .
26 Si 4i 32 Si 4i 3.91 .
26 Si 4i 33 Si 4i 2.80 .
26 Si 4i 34 Si 4i 2.81 .
26 Si 4i 35 Si 4i 4.81 .
26 Si 4i 36 Si 4i 4.78 .
26 Si 4i 37 Si 2b 4.78 .
26 Si 4i 38 Si 2b 2.77 .
26 Si 4i 39 Si 2a 3.90 .
26 Si 4i 40 Si 2a 3.92 .
27 Si 4i 28 Si 4i 3.98 .
27 Si 4i 29 Si 4i 3.91 .
27 Si 4i 30 Si 4i 3.91 .
27 Si 4i 31 Si 4i 3.89 .
27 Si 4i 32 Si 4i 4.00 .
27 Si 4i 33 Si 4i 4.78 .
27 Si 4i 34 Si 4i 4.81 .
27 Si 4i 35 Si 4i 2.81 .
27 Si 4i 36 Si 4i 2.80 .
27 Si 4i 37 Si 2b 2.77 .
27 Si 4i 38 Si 2b 4.78 .
27 Si 4i 39 Si 2a 3.92 .
27 Si 4i 40 Si 2a 3.90 .
28 Si 4i 29 Si 4i 3.91 .
28 Si 4i 30 Si 4i 3.91 .
28 Si 4i 31 Si 4i 4.00 .
28 Si 4i 32 Si 4i 3.89 .
28 Si 4i 33 Si 4i 4.81 .
28 Si 4i 34 Si 4i 4.78 .
28 Si 4i 35 Si 4i 2.80 .
28 Si 4i 36 Si 4i 2.81 .
28 Si 4i 37 Si 2b 2.77 .
28 Si 4i 38 Si 2b 4.78 .
28 Si 4i 39 Si 2a 3.92 .
28 Si 4i 40 Si 2a 3.90 .
29 Si 4i 30 Si 4i 3.81 .
29 Si 4i 31 Si 4i 6.78 .
29 Si 4i 32 Si 4i 3.96 .
29 Si 4i 33 Si 4i 6.14 .
29 Si 4i 34 Si 4i 2.78 .
29 Si 4i 35 Si 4i 2.77 .
29 Si 4i 36 Si 4i 4.77 .
29 Si 4i 37 Si 2b 4.78 .
29 Si 4i 38 Si 2b 2.81 .
29 Si 4i 39 Si 2a 3.90 .
29 Si 4i 40 Si 2a 3.95 .
30 Si 4i 31 Si 4i 3.96 .
30 Si 4i 32 Si 4i 6.78 .
30 Si 4i 33 Si 4i 2.78 .
30 Si 4i 34 Si 4i 6.14 .
30 Si 4i 35 Si 4i 4.77 .
30 Si 4i 36 Si 4i 2.77 .
30 Si 4i 37 Si 2b 4.78 .
30 Si 4i 38 Si 2b 2.81 .
30 Si 4i 39 Si 2a 3.90 .
30 Si 4i 40 Si 2a 3.95 .
31 Si 4i 32 Si 4i 3.81 .
31 Si 4i 33 Si 4i 2.77 .
31 Si 4i 34 Si 4i 4.77 .
31 Si 4i 35 Si 4i 6.14 .
31 Si 4i 36 Si 4i 2.78 .
31 Si 4i 37 Si 2b 2.81 .
31 Si 4i 38 Si 2b 4.78 .
31 Si 4i 39 Si 2a 3.95 .
31 Si 4i 40 Si 2a 3.90 .
32 Si 4i 33 Si 4i 4.77 .
32 Si 4i 34 Si 4i 2.77 .
32 Si 4i 35 Si 4i 2.78 .
32 Si 4i 36 Si 4i 6.14 .
32 Si 4i 37 Si 2b 2.81 .
32 Si 4i 38 Si 2b 4.78 .
32 Si 4i 39 Si 2a 3.95 .
32 Si 4i 40 Si 2a 3.90 .
33 Si 4i 34 Si 4i 3.95 .
33 Si 4i 35 Si 4i 6.78 .
33 Si 4i 36 Si 4i 3.89 .
33 Si 4i 37 Si 2b 3.92 .
33 Si 4i 38 Si 2b 3.90 .
33 Si 4i 39 Si 2a 2.77 .
33 Si 4i 40 Si 2a 4.78 .
34 Si 4i 35 Si 4i 3.89 .
34 Si 4i 36 Si 4i 6.78 .
34 Si 4i 37 Si 2b 3.92 .
34 Si 4i 38 Si 2b 3.90 .
34 Si 4i 39 Si 2a 2.77 .
34 Si 4i 40 Si 2a 4.78 .
35 Si 4i 36 Si 4i 3.95 .
35 Si 4i 37 Si 2b 3.90 .
35 Si 4i 38 Si 2b 3.92 .
35 Si 4i 39 Si 2a 4.78 .
35 Si 4i 40 Si 2a 2.77 .
36 Si 4i 37 Si 2b 3.90 .
36 Si 4i 38 Si 2b 3.92 .
36 Si 4i 39 Si 2a 4.78 .
36 Si 4i 40 Si 2a 2.77 .
37 Si 2b 38 Si 2b 6.78 .
37 Si 2b 39 Si 2a 2.77 .
37 Si 2b 40 Si 2a 6.18 .
38 Si 2b 39 Si 2a 6.18 .
38 Si 2b 40 Si 2a 2.77 .
39 Si 2a 40 Si 2a 6.78 .
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

J. App. Phys. 124, 073901 (2018). DOI: 10.1063/1.5036992
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