Material:

Zr3Fe8Si

ID:

MMD-2182

Explore database:

Compounds with the same formula: Zr3Fe8Si (1 entry found)
Compounds with the same elements: Zr-Fe-Si (10 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

trigonal

Space group number

160

Hermann-Mauguin

R3m

Hall

R 3 -2"

Point group

3m

Structure data:

Normalized formula

Zr3Fe8Si

The number of formula units per unit cell

3

The total number of atoms per unit cell

36

The number of inequivalent sites per unit cell

8

Structure search

MP

Lattice parameters:

a (Å)

4.9215

b (Å)

4.9215

c (Å)

23.9915

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

503.251

Density (g/cm3)

7.409

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-265.3 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: Zr3Fe8Si

1 entry found

Compounds with the same elements: Zr-Fe-Si

10 entries found

Binary compounds in Zr-Fe system

7 entries found

Binary compounds in Zr-Si system

No entries found

Binary compounds in Fe-Si system

47 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

39.52 μB/cell

Averaged magnetic moment

1.10 μB/atom

Magnetic polarization, Js = μ0Ms

0.92 T (= 732.1 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 Zr 3a 0.333333 0.666667 0.042021 -0.33 . .
2 Zr 3a 0.666667 0.333333 0.329195 -0.33 . .
3 Zr 3a 0.333333 0.666667 0.169876 -0.35 . .
4 Zr 3a 0.000000 0.000000 0.375354 -0.33 . .
5 Zr 3a 0.333333 0.666667 0.662528 -0.33 . .
6 Zr 3a 0.000000 0.000000 0.503209 -0.35 . .
7 Zr 3a 0.666667 0.333333 0.708687 -0.33 . .
8 Zr 3a 0.000000 0.000000 0.995862 -0.33 . .
9 Zr 3a 0.666667 0.333333 0.836542 -0.35 . .
10 Fe 9b 0.666874 0.833437 0.269921 1.84 . .
11 Fe 9b 0.335262 0.167631 0.105533 1.92 . .
12 Fe 9b 0.166563 0.333126 0.269921 1.84 . .
13 Fe 9b 0.832369 0.664738 0.105533 1.92 . .
14 Fe 9b 0.000000 0.000000 0.188004 1.88 . .
15 Fe 9b 0.666667 0.333333 0.021063 1.89 . .
16 Fe 9b 0.166563 0.833437 0.269921 1.84 . .
17 Fe 9b 0.832369 0.167631 0.105533 1.92 . .
18 Fe 9b 0.333541 0.166770 0.603254 1.84 . .
19 Fe 9b 0.001929 0.500964 0.438866 1.92 . .
20 Fe 9b 0.833230 0.666459 0.603254 1.84 . .
21 Fe 9b 0.499036 0.998071 0.438866 1.92 . .
22 Fe 9b 0.666667 0.333333 0.521337 1.88 . .
23 Fe 9b 0.333333 0.666667 0.354396 1.89 . .
24 Fe 9b 0.833230 0.166770 0.603254 1.84 . .
25 Fe 9b 0.499036 0.500964 0.438866 1.92 . .
26 Fe 9b 0.000207 0.500104 0.936587 1.84 . .
27 Fe 9b 0.668596 0.834298 0.772199 1.92 . .
28 Fe 3a 0.499896 0.999793 0.936587 1.84 . .
29 Fe 3a 0.165702 0.331404 0.772199 1.92 . .
30 Fe 3a 0.333333 0.666667 0.854670 1.88 . .
31 Fe 3a 0.000000 0.000000 0.687729 1.89 . .
32 Fe 3a 0.499896 0.500104 0.936587 1.84 . .
33 Fe 3a 0.165702 0.834298 0.772199 1.92 . .
34 Si 3a 0.666667 0.333333 0.206815 -0.04 . .
35 Si 3a 0.333333 0.666667 0.540148 -0.04 . .
36 Si 3a 0.000000 0.000000 0.873482 -0.04 . .
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 Zr 3a 2 Zr 3a 7.45 .
1 Zr 3a 3 Zr 3a 3.07 .
1 Zr 3a 4 Zr 3a 8.49 .
1 Zr 3a 5 Zr 3a 9.10 .
1 Zr 3a 6 Zr 3a 11.42 .
1 Zr 3a 7 Zr 3a 8.49 .
1 Zr 3a 8 Zr 3a 3.05 .
1 Zr 3a 9 Zr 3a 5.69 .
1 Zr 3a 10 Fe 9b 5.65 .
1 Zr 3a 11 Fe 9b 2.89 .
1 Zr 3a 12 Fe 9b 5.65 .
1 Zr 3a 13 Fe 9b 2.89 .
1 Zr 3a 14 Fe 9b 4.51 .
1 Zr 3a 15 Fe 9b 2.89 .
1 Zr 3a 16 Fe 9b 5.65 .
1 Zr 3a 17 Fe 9b 2.89 .
1 Zr 3a 18 Fe 9b 10.81 .
1 Zr 3a 19 Fe 9b 9.63 .
1 Zr 3a 20 Fe 9b 10.81 .
1 Zr 3a 21 Fe 9b 9.63 .
1 Zr 3a 22 Fe 9b 11.85 .
1 Zr 3a 23 Fe 9b 7.49 .
1 Zr 3a 24 Fe 9b 10.81 .
1 Zr 3a 25 Fe 9b 9.63 .
1 Zr 3a 26 Fe 9b 2.90 .
1 Zr 3a 27 Fe 9b 6.63 .
1 Zr 3a 28 Fe 3a 2.90 .
1 Zr 3a 29 Fe 3a 6.63 .
1 Zr 3a 30 Fe 3a 4.49 .
1 Zr 3a 31 Fe 3a 8.96 .
1 Zr 3a 32 Fe 3a 2.90 .
1 Zr 3a 33 Fe 3a 6.63 .
1 Zr 3a 34 Si 3a 4.87 .
1 Zr 3a 35 Si 3a 11.95 .
1 Zr 3a 36 Si 3a 4.94 .
2 Zr 3a 3 Zr 3a 4.76 .
2 Zr 3a 4 Zr 3a 3.05 .
2 Zr 3a 5 Zr 3a 8.49 .
2 Zr 3a 6 Zr 3a 5.05 .
2 Zr 3a 7 Zr 3a 9.10 .
2 Zr 3a 8 Zr 3a 8.49 .
2 Zr 3a 9 Zr 3a 11.82 .
2 Zr 3a 10 Fe 9b 2.84 .
2 Zr 3a 11 Fe 9b 5.55 .
2 Zr 3a 12 Fe 9b 2.84 .
2 Zr 3a 13 Fe 9b 5.55 .
2 Zr 3a 14 Fe 9b 4.42 .
2 Zr 3a 15 Fe 9b 7.39 .
2 Zr 3a 16 Fe 9b 2.84 .
2 Zr 3a 17 Fe 9b 5.55 .
2 Zr 3a 18 Fe 9b 6.73 .
2 Zr 3a 19 Fe 9b 2.99 .
2 Zr 3a 20 Fe 9b 6.73 .
2 Zr 3a 21 Fe 9b 2.99 .
2 Zr 3a 22 Fe 9b 4.61 .
2 Zr 3a 23 Fe 9b 2.91 .
2 Zr 3a 24 Fe 9b 6.73 .
2 Zr 3a 25 Fe 9b 2.99 .
2 Zr 3a 26 Fe 9b 9.53 .
2 Zr 3a 27 Fe 9b 10.91 .
2 Zr 3a 28 Fe 3a 9.53 .
2 Zr 3a 29 Fe 3a 10.91 .
2 Zr 3a 30 Fe 3a 11.73 .
2 Zr 3a 31 Fe 3a 9.06 .
2 Zr 3a 32 Fe 3a 9.53 .
2 Zr 3a 33 Fe 3a 10.91 .
2 Zr 3a 34 Si 3a 2.94 .
2 Zr 3a 35 Si 3a 5.80 .
2 Zr 3a 36 Si 3a 11.30 .
3 Zr 3a 4 Zr 3a 5.69 .
3 Zr 3a 5 Zr 3a 11.82 .
3 Zr 3a 6 Zr 3a 8.49 .
3 Zr 3a 7 Zr 3a 11.42 .
3 Zr 3a 8 Zr 3a 5.05 .
3 Zr 3a 9 Zr 3a 8.49 .
3 Zr 3a 10 Fe 9b 2.79 .
3 Zr 3a 11 Fe 9b 2.90 .
3 Zr 3a 12 Fe 9b 2.79 .
3 Zr 3a 13 Fe 9b 2.90 .
3 Zr 3a 14 Fe 9b 2.87 .
3 Zr 3a 15 Fe 9b 4.56 .
3 Zr 3a 16 Fe 9b 2.79 .
3 Zr 3a 17 Fe 9b 2.90 .
3 Zr 3a 18 Fe 9b 10.68 .
3 Zr 3a 19 Fe 9b 6.61 .
3 Zr 3a 20 Fe 9b 10.68 .
3 Zr 3a 21 Fe 9b 6.61 .
3 Zr 3a 22 Fe 9b 8.90 .
3 Zr 3a 23 Fe 9b 4.43 .
3 Zr 3a 24 Fe 9b 10.68 .
3 Zr 3a 25 Fe 9b 6.61 .
3 Zr 3a 26 Fe 9b 5.77 .
3 Zr 3a 27 Fe 9b 9.65 .
3 Zr 3a 28 Fe 3a 5.77 .
3 Zr 3a 29 Fe 3a 9.65 .
3 Zr 3a 30 Fe 3a 7.56 .
3 Zr 3a 31 Fe 3a 11.91 .
3 Zr 3a 32 Fe 3a 5.77 .
3 Zr 3a 33 Fe 3a 9.65 .
3 Zr 3a 34 Si 3a 2.98 .
3 Zr 3a 35 Si 3a 8.88 .
3 Zr 3a 36 Si 3a 7.66 .
4 Zr 3a 5 Zr 3a 7.45 .
4 Zr 3a 6 Zr 3a 3.07 .
4 Zr 3a 7 Zr 3a 8.49 .
4 Zr 3a 8 Zr 3a 9.10 .
4 Zr 3a 9 Zr 3a 11.42 .
4 Zr 3a 10 Fe 9b 2.90 .
4 Zr 3a 11 Fe 9b 6.63 .
4 Zr 3a 12 Fe 9b 2.90 .
4 Zr 3a 13 Fe 9b 6.63 .
4 Zr 3a 14 Fe 9b 4.49 .
4 Zr 3a 15 Fe 9b 8.96 .
4 Zr 3a 16 Fe 9b 2.90 .
4 Zr 3a 17 Fe 9b 6.63 .
4 Zr 3a 18 Fe 9b 5.65 .
4 Zr 3a 19 Fe 9b 2.89 .
4 Zr 3a 20 Fe 9b 5.65 .
4 Zr 3a 21 Fe 9b 2.89 .
4 Zr 3a 22 Fe 9b 4.51 .
4 Zr 3a 23 Fe 9b 2.89 .
4 Zr 3a 24 Fe 9b 5.65 .
4 Zr 3a 25 Fe 9b 2.89 .
4 Zr 3a 26 Fe 9b 10.81 .
4 Zr 3a 27 Fe 9b 9.63 .
4 Zr 3a 28 Fe 3a 10.81 .
4 Zr 3a 29 Fe 3a 9.63 .
4 Zr 3a 30 Fe 3a 11.85 .
4 Zr 3a 31 Fe 3a 7.49 .
4 Zr 3a 32 Fe 3a 10.81 .
4 Zr 3a 33 Fe 3a 9.63 .
4 Zr 3a 34 Si 3a 4.94 .
4 Zr 3a 35 Si 3a 4.87 .
4 Zr 3a 36 Si 3a 11.95 .
5 Zr 3a 6 Zr 3a 4.76 .
5 Zr 3a 7 Zr 3a 3.05 .
5 Zr 3a 8 Zr 3a 8.49 .
5 Zr 3a 9 Zr 3a 5.05 .
5 Zr 3a 10 Fe 9b 9.53 .
5 Zr 3a 11 Fe 9b 10.91 .
5 Zr 3a 12 Fe 9b 9.53 .
5 Zr 3a 13 Fe 9b 10.91 .
5 Zr 3a 14 Fe 9b 11.73 .
5 Zr 3a 15 Fe 9b 9.06 .
5 Zr 3a 16 Fe 9b 9.53 .
5 Zr 3a 17 Fe 9b 10.91 .
5 Zr 3a 18 Fe 9b 2.84 .
5 Zr 3a 19 Fe 9b 5.55 .
5 Zr 3a 20 Fe 9b 2.84 .
5 Zr 3a 21 Fe 9b 5.55 .
5 Zr 3a 22 Fe 9b 4.42 .
5 Zr 3a 23 Fe 9b 7.39 .
5 Zr 3a 24 Fe 9b 2.84 .
5 Zr 3a 25 Fe 9b 5.55 .
5 Zr 3a 26 Fe 9b 6.73 .
5 Zr 3a 27 Fe 9b 2.99 .
5 Zr 3a 28 Fe 3a 6.73 .
5 Zr 3a 29 Fe 3a 2.99 .
5 Zr 3a 30 Fe 3a 4.61 .
5 Zr 3a 31 Fe 3a 2.91 .
5 Zr 3a 32 Fe 3a 6.73 .
5 Zr 3a 33 Fe 3a 2.99 .
5 Zr 3a 34 Si 3a 11.30 .
5 Zr 3a 35 Si 3a 2.94 .
5 Zr 3a 36 Si 3a 5.80 .
6 Zr 3a 7 Zr 3a 5.69 .
6 Zr 3a 8 Zr 3a 11.82 .
6 Zr 3a 9 Zr 3a 8.49 .
6 Zr 3a 10 Fe 9b 5.77 .
6 Zr 3a 11 Fe 9b 9.65 .
6 Zr 3a 12 Fe 9b 5.77 .
6 Zr 3a 13 Fe 9b 9.65 .
6 Zr 3a 14 Fe 9b 7.56 .
6 Zr 3a 15 Fe 9b 11.91 .
6 Zr 3a 16 Fe 9b 5.77 .
6 Zr 3a 17 Fe 9b 9.65 .
6 Zr 3a 18 Fe 9b 2.79 .
6 Zr 3a 19 Fe 9b 2.90 .
6 Zr 3a 20 Fe 9b 2.79 .
6 Zr 3a 21 Fe 9b 2.90 .
6 Zr 3a 22 Fe 9b 2.87 .
6 Zr 3a 23 Fe 9b 4.56 .
6 Zr 3a 24 Fe 9b 2.79 .
6 Zr 3a 25 Fe 9b 2.90 .
6 Zr 3a 26 Fe 9b 10.68 .
6 Zr 3a 27 Fe 9b 6.61 .
6 Zr 3a 28 Fe 3a 10.68 .
6 Zr 3a 29 Fe 3a 6.61 .
6 Zr 3a 30 Fe 3a 8.90 .
6 Zr 3a 31 Fe 3a 4.43 .
6 Zr 3a 32 Fe 3a 10.68 .
6 Zr 3a 33 Fe 3a 6.61 .
6 Zr 3a 34 Si 3a 7.66 .
6 Zr 3a 35 Si 3a 2.98 .
6 Zr 3a 36 Si 3a 8.88 .
7 Zr 3a 8 Zr 3a 7.45 .
7 Zr 3a 9 Zr 3a 3.07 .
7 Zr 3a 10 Fe 9b 10.81 .
7 Zr 3a 11 Fe 9b 9.63 .
7 Zr 3a 12 Fe 9b 10.81 .
7 Zr 3a 13 Fe 9b 9.63 .
7 Zr 3a 14 Fe 9b 11.85 .
7 Zr 3a 15 Fe 9b 7.49 .
7 Zr 3a 16 Fe 9b 10.81 .
7 Zr 3a 17 Fe 9b 9.63 .
7 Zr 3a 18 Fe 9b 2.90 .
7 Zr 3a 19 Fe 9b 6.63 .
7 Zr 3a 20 Fe 9b 2.90 .
7 Zr 3a 21 Fe 9b 6.63 .
7 Zr 3a 22 Fe 9b 4.49 .
7 Zr 3a 23 Fe 9b 8.96 .
7 Zr 3a 24 Fe 9b 2.90 .
7 Zr 3a 25 Fe 9b 6.63 .
7 Zr 3a 26 Fe 9b 5.65 .
7 Zr 3a 27 Fe 9b 2.89 .
7 Zr 3a 28 Fe 3a 5.65 .
7 Zr 3a 29 Fe 3a 2.89 .
7 Zr 3a 30 Fe 3a 4.51 .
7 Zr 3a 31 Fe 3a 2.89 .
7 Zr 3a 32 Fe 3a 5.65 .
7 Zr 3a 33 Fe 3a 2.89 .
7 Zr 3a 34 Si 3a 11.95 .
7 Zr 3a 35 Si 3a 4.94 .
7 Zr 3a 36 Si 3a 4.87 .
8 Zr 3a 9 Zr 3a 4.76 .
8 Zr 3a 10 Fe 9b 6.73 .
8 Zr 3a 11 Fe 9b 2.99 .
8 Zr 3a 12 Fe 9b 6.73 .
8 Zr 3a 13 Fe 9b 2.99 .
8 Zr 3a 14 Fe 9b 4.61 .
8 Zr 3a 15 Fe 9b 2.91 .
8 Zr 3a 16 Fe 9b 6.73 .
8 Zr 3a 17 Fe 9b 2.99 .
8 Zr 3a 18 Fe 9b 9.53 .
8 Zr 3a 19 Fe 9b 10.91 .
8 Zr 3a 20 Fe 9b 9.53 .
8 Zr 3a 21 Fe 9b 10.91 .
8 Zr 3a 22 Fe 9b 11.73 .
8 Zr 3a 23 Fe 9b 9.06 .
8 Zr 3a 24 Fe 9b 9.53 .
8 Zr 3a 25 Fe 9b 10.91 .
8 Zr 3a 26 Fe 9b 2.84 .
8 Zr 3a 27 Fe 9b 5.55 .
8 Zr 3a 28 Fe 3a 2.84 .
8 Zr 3a 29 Fe 3a 5.55 .
8 Zr 3a 30 Fe 3a 4.42 .
8 Zr 3a 31 Fe 3a 7.39 .
8 Zr 3a 32 Fe 3a 2.84 .
8 Zr 3a 33 Fe 3a 5.55 .
8 Zr 3a 34 Si 3a 5.80 .
8 Zr 3a 35 Si 3a 11.30 .
8 Zr 3a 36 Si 3a 2.94 .
9 Zr 3a 10 Fe 9b 10.68 .
9 Zr 3a 11 Fe 9b 6.61 .
9 Zr 3a 12 Fe 9b 10.68 .
9 Zr 3a 13 Fe 9b 6.61 .
9 Zr 3a 14 Fe 9b 8.90 .
9 Zr 3a 15 Fe 9b 4.43 .
9 Zr 3a 16 Fe 9b 10.68 .
9 Zr 3a 17 Fe 9b 6.61 .
9 Zr 3a 18 Fe 9b 5.77 .
9 Zr 3a 19 Fe 9b 9.65 .
9 Zr 3a 20 Fe 9b 5.77 .
9 Zr 3a 21 Fe 9b 9.65 .
9 Zr 3a 22 Fe 9b 7.56 .
9 Zr 3a 23 Fe 9b 11.91 .
9 Zr 3a 24 Fe 9b 5.77 .
9 Zr 3a 25 Fe 9b 9.65 .
9 Zr 3a 26 Fe 9b 2.79 .
9 Zr 3a 27 Fe 9b 2.90 .
9 Zr 3a 28 Fe 3a 2.79 .
9 Zr 3a 29 Fe 3a 2.90 .
9 Zr 3a 30 Fe 3a 2.87 .
9 Zr 3a 31 Fe 3a 4.56 .
9 Zr 3a 32 Fe 3a 2.79 .
9 Zr 3a 33 Fe 3a 2.90 .
9 Zr 3a 34 Si 3a 8.88 .
9 Zr 3a 35 Si 3a 7.66 .
9 Zr 3a 36 Si 3a 2.98 .
10 Fe 9b 11 Fe 9b 4.86 .
10 Fe 9b 12 Fe 9b 2.46 .
10 Fe 9b 13 Fe 9b 4.19 .
10 Fe 9b 14 Fe 9b 2.42 .
10 Fe 9b 15 Fe 9b 6.46 .
10 Fe 9b 16 Fe 9b 2.46 .
10 Fe 9b 17 Fe 9b 4.19 .
10 Fe 9b 18 Fe 9b 8.49 .
10 Fe 9b 19 Fe 9b 4.95 .
10 Fe 9b 20 Fe 9b 8.12 .
10 Fe 9b 21 Fe 9b 4.29 .
10 Fe 9b 22 Fe 9b 6.51 .
10 Fe 9b 23 Fe 9b 2.48 .
10 Fe 9b 24 Fe 9b 8.12 .
10 Fe 9b 25 Fe 9b 4.29 .
10 Fe 9b 26 Fe 9b 8.49 .
10 Fe 9b 27 Fe 9b 11.94 .
10 Fe 9b 28 Fe 3a 8.12 .
10 Fe 9b 29 Fe 3a 12.19 .
10 Fe 9b 30 Fe 3a 10.06 .
10 Fe 9b 31 Fe 3a 10.12 .
10 Fe 9b 32 Fe 3a 8.12 .
10 Fe 9b 33 Fe 3a 12.19 .
10 Fe 9b 34 Si 3a 2.89 .
10 Fe 9b 35 Si 3a 6.64 .
10 Fe 9b 36 Si 3a 9.62 .
11 Fe 9b 12 Fe 9b 4.19 .
11 Fe 9b 13 Fe 9b 2.45 .
11 Fe 9b 14 Fe 9b 2.44 .
11 Fe 9b 15 Fe 9b 2.47 .
11 Fe 9b 16 Fe 9b 4.19 .
11 Fe 9b 17 Fe 9b 2.45 .
11 Fe 9b 18 Fe 9b 11.94 .
11 Fe 9b 19 Fe 9b 8.49 .
11 Fe 9b 20 Fe 9b 12.19 .
11 Fe 9b 21 Fe 9b 8.12 .
11 Fe 9b 22 Fe 9b 10.08 .
11 Fe 9b 23 Fe 9b 6.46 .
11 Fe 9b 24 Fe 9b 12.19 .
11 Fe 9b 25 Fe 9b 8.12 .
11 Fe 9b 26 Fe 9b 4.95 .
11 Fe 9b 27 Fe 9b 8.49 .
11 Fe 9b 28 Fe 3a 4.29 .
11 Fe 9b 29 Fe 3a 8.12 .
11 Fe 9b 30 Fe 3a 6.50 .
11 Fe 9b 31 Fe 3a 10.13 .
11 Fe 9b 32 Fe 3a 4.29 .
11 Fe 9b 33 Fe 3a 8.12 .
11 Fe 9b 34 Si 3a 2.81 .
11 Fe 9b 35 Si 3a 10.71 .
11 Fe 9b 36 Si 3a 5.75 .
12 Fe 9b 13 Fe 9b 4.86 .
12 Fe 9b 14 Fe 9b 2.42 .
12 Fe 9b 15 Fe 9b 6.46 .
12 Fe 9b 16 Fe 9b 2.46 .
12 Fe 9b 17 Fe 9b 4.19 .
12 Fe 9b 18 Fe 9b 8.12 .
12 Fe 9b 19 Fe 9b 4.29 .
12 Fe 9b 20 Fe 9b 8.49 .
12 Fe 9b 21 Fe 9b 4.95 .
12 Fe 9b 22 Fe 9b 6.51 .
12 Fe 9b 23 Fe 9b 2.48 .
12 Fe 9b 24 Fe 9b 8.12 .
12 Fe 9b 25 Fe 9b 4.29 .
12 Fe 9b 26 Fe 9b 8.12 .
12 Fe 9b 27 Fe 9b 12.19 .
12 Fe 9b 28 Fe 3a 8.49 .
12 Fe 9b 29 Fe 3a 11.94 .
12 Fe 9b 30 Fe 3a 10.06 .
12 Fe 9b 31 Fe 3a 10.12 .
12 Fe 9b 32 Fe 3a 8.12 .
12 Fe 9b 33 Fe 3a 12.19 .
12 Fe 9b 34 Si 3a 2.89 .
12 Fe 9b 35 Si 3a 6.64 .
12 Fe 9b 36 Si 3a 9.62 .
13 Fe 9b 14 Fe 9b 2.44 .
13 Fe 9b 15 Fe 9b 2.47 .
13 Fe 9b 16 Fe 9b 4.19 .
13 Fe 9b 17 Fe 9b 2.45 .
13 Fe 9b 18 Fe 9b 12.19 .
13 Fe 9b 19 Fe 9b 8.12 .
13 Fe 9b 20 Fe 9b 11.94 .
13 Fe 9b 21 Fe 9b 8.49 .
13 Fe 9b 22 Fe 9b 10.08 .
13 Fe 9b 23 Fe 9b 6.46 .
13 Fe 9b 24 Fe 9b 12.19 .
13 Fe 9b 25 Fe 9b 8.12 .
13 Fe 9b 26 Fe 9b 4.29 .
13 Fe 9b 27 Fe 9b 8.12 .
13 Fe 9b 28 Fe 3a 4.95 .
13 Fe 9b 29 Fe 3a 8.49 .
13 Fe 9b 30 Fe 3a 6.50 .
13 Fe 9b 31 Fe 3a 10.13 .
13 Fe 9b 32 Fe 3a 4.29 .
13 Fe 9b 33 Fe 3a 8.12 .
13 Fe 9b 34 Si 3a 2.81 .
13 Fe 9b 35 Si 3a 10.71 .
13 Fe 9b 36 Si 3a 5.75 .
14 Fe 9b 15 Fe 9b 4.91 .
14 Fe 9b 16 Fe 9b 2.42 .
14 Fe 9b 17 Fe 9b 2.44 .
14 Fe 9b 18 Fe 9b 10.06 .
14 Fe 9b 19 Fe 9b 6.50 .
14 Fe 9b 20 Fe 9b 10.06 .
14 Fe 9b 21 Fe 9b 6.50 .
14 Fe 9b 22 Fe 9b 8.49 .
14 Fe 9b 23 Fe 9b 4.90 .
14 Fe 9b 24 Fe 9b 10.06 .
14 Fe 9b 25 Fe 9b 6.50 .
14 Fe 9b 26 Fe 9b 6.51 .
14 Fe 9b 27 Fe 9b 10.08 .
14 Fe 9b 28 Fe 3a 6.51 .
14 Fe 9b 29 Fe 3a 10.08 .
14 Fe 9b 30 Fe 3a 8.49 .
14 Fe 9b 31 Fe 3a 11.99 .
14 Fe 9b 32 Fe 3a 6.51 .
14 Fe 9b 33 Fe 3a 10.08 .
14 Fe 9b 34 Si 3a 2.88 .
14 Fe 9b 35 Si 3a 8.91 .
14 Fe 9b 36 Si 3a 7.55 .
15 Fe 9b 16 Fe 9b 6.46 .
15 Fe 9b 17 Fe 9b 2.47 .
15 Fe 9b 18 Fe 9b 10.12 .
15 Fe 9b 19 Fe 9b 10.13 .
15 Fe 9b 20 Fe 9b 10.12 .
15 Fe 9b 21 Fe 9b 10.13 .
15 Fe 9b 22 Fe 9b 11.99 .
15 Fe 9b 23 Fe 9b 8.49 .
15 Fe 9b 24 Fe 9b 10.12 .
15 Fe 9b 25 Fe 9b 10.13 .
15 Fe 9b 26 Fe 9b 2.48 .
15 Fe 9b 27 Fe 9b 6.46 .
15 Fe 9b 28 Fe 3a 2.48 .
15 Fe 9b 29 Fe 3a 6.46 .
15 Fe 9b 30 Fe 3a 4.90 .
15 Fe 9b 31 Fe 3a 8.49 .
15 Fe 9b 32 Fe 3a 2.48 .
15 Fe 9b 33 Fe 3a 6.46 .
15 Fe 9b 34 Si 3a 4.46 .
15 Fe 9b 35 Si 3a 11.88 .
15 Fe 9b 36 Si 3a 4.54 .
16 Fe 9b 17 Fe 9b 4.86 .
16 Fe 9b 18 Fe 9b 8.12 .
16 Fe 9b 19 Fe 9b 4.29 .
16 Fe 9b 20 Fe 9b 8.12 .
16 Fe 9b 21 Fe 9b 4.29 .
16 Fe 9b 22 Fe 9b 6.51 .
16 Fe 9b 23 Fe 9b 2.48 .
16 Fe 9b 24 Fe 9b 8.49 .
16 Fe 9b 25 Fe 9b 4.95 .
16 Fe 9b 26 Fe 9b 8.12 .
16 Fe 9b 27 Fe 9b 12.19 .
16 Fe 9b 28 Fe 3a 8.12 .
16 Fe 9b 29 Fe 3a 12.19 .
16 Fe 9b 30 Fe 3a 10.06 .
16 Fe 9b 31 Fe 3a 10.12 .
16 Fe 9b 32 Fe 3a 8.49 .
16 Fe 9b 33 Fe 3a 11.94 .
16 Fe 9b 34 Si 3a 2.89 .
16 Fe 9b 35 Si 3a 6.64 .
16 Fe 9b 36 Si 3a 9.62 .
17 Fe 9b 18 Fe 9b 12.19 .
17 Fe 9b 19 Fe 9b 8.12 .
17 Fe 9b 20 Fe 9b 12.19 .
17 Fe 9b 21 Fe 9b 8.12 .
17 Fe 9b 22 Fe 9b 10.08 .
17 Fe 9b 23 Fe 9b 6.46 .
17 Fe 9b 24 Fe 9b 11.94 .
17 Fe 9b 25 Fe 9b 8.49 .
17 Fe 9b 26 Fe 9b 4.29 .
17 Fe 9b 27 Fe 9b 8.12 .
17 Fe 9b 28 Fe 3a 4.29 .
17 Fe 9b 29 Fe 3a 8.12 .
17 Fe 9b 30 Fe 3a 6.50 .
17 Fe 9b 31 Fe 3a 10.13 .
17 Fe 9b 32 Fe 3a 4.95 .
17 Fe 9b 33 Fe 3a 8.49 .
17 Fe 9b 34 Si 3a 2.81 .
17 Fe 9b 35 Si 3a 10.71 .
17 Fe 9b 36 Si 3a 5.75 .
18 Fe 9b 19 Fe 9b 4.86 .
18 Fe 9b 20 Fe 9b 2.46 .
18 Fe 9b 21 Fe 9b 4.19 .
18 Fe 9b 22 Fe 9b 2.42 .
18 Fe 9b 23 Fe 9b 6.46 .
18 Fe 9b 24 Fe 9b 2.46 .
18 Fe 9b 25 Fe 9b 4.19 .
18 Fe 9b 26 Fe 9b 8.49 .
18 Fe 9b 27 Fe 9b 4.95 .
18 Fe 9b 28 Fe 3a 8.12 .
18 Fe 9b 29 Fe 3a 4.29 .
18 Fe 9b 30 Fe 3a 6.51 .
18 Fe 9b 31 Fe 3a 2.48 .
18 Fe 9b 32 Fe 3a 8.12 .
18 Fe 9b 33 Fe 3a 4.29 .
18 Fe 9b 34 Si 3a 9.62 .
18 Fe 9b 35 Si 3a 2.89 .
18 Fe 9b 36 Si 3a 6.64 .
19 Fe 9b 20 Fe 9b 4.19 .
19 Fe 9b 21 Fe 9b 2.45 .
19 Fe 9b 22 Fe 9b 2.44 .
19 Fe 9b 23 Fe 9b 2.47 .
19 Fe 9b 24 Fe 9b 4.19 .
19 Fe 9b 25 Fe 9b 2.45 .
19 Fe 9b 26 Fe 9b 11.94 .
19 Fe 9b 27 Fe 9b 8.49 .
19 Fe 9b 28 Fe 3a 12.19 .
19 Fe 9b 29 Fe 3a 8.12 .
19 Fe 9b 30 Fe 3a 10.08 .
19 Fe 9b 31 Fe 3a 6.46 .
19 Fe 9b 32 Fe 3a 12.19 .
19 Fe 9b 33 Fe 3a 8.12 .
19 Fe 9b 34 Si 3a 5.75 .
19 Fe 9b 35 Si 3a 2.81 .
19 Fe 9b 36 Si 3a 10.71 .
20 Fe 9b 21 Fe 9b 4.86 .
20 Fe 9b 22 Fe 9b 2.42 .
20 Fe 9b 23 Fe 9b 6.46 .
20 Fe 9b 24 Fe 9b 2.46 .
20 Fe 9b 25 Fe 9b 4.19 .
20 Fe 9b 26 Fe 9b 8.12 .
20 Fe 9b 27 Fe 9b 4.29 .
20 Fe 9b 28 Fe 3a 8.49 .
20 Fe 9b 29 Fe 3a 4.95 .
20 Fe 9b 30 Fe 3a 6.51 .
20 Fe 9b 31 Fe 3a 2.48 .
20 Fe 9b 32 Fe 3a 8.12 .
20 Fe 9b 33 Fe 3a 4.29 .
20 Fe 9b 34 Si 3a 9.62 .
20 Fe 9b 35 Si 3a 2.89 .
20 Fe 9b 36 Si 3a 6.64 .
21 Fe 9b 22 Fe 9b 2.44 .
21 Fe 9b 23 Fe 9b 2.47 .
21 Fe 9b 24 Fe 9b 4.19 .
21 Fe 9b 25 Fe 9b 2.45 .
21 Fe 9b 26 Fe 9b 12.19 .
21 Fe 9b 27 Fe 9b 8.12 .
21 Fe 9b 28 Fe 3a 11.94 .
21 Fe 9b 29 Fe 3a 8.49 .
21 Fe 9b 30 Fe 3a 10.08 .
21 Fe 9b 31 Fe 3a 6.46 .
21 Fe 9b 32 Fe 3a 12.19 .
21 Fe 9b 33 Fe 3a 8.12 .
21 Fe 9b 34 Si 3a 5.75 .
21 Fe 9b 35 Si 3a 2.81 .
21 Fe 9b 36 Si 3a 10.71 .
22 Fe 9b 23 Fe 9b 4.91 .
22 Fe 9b 24 Fe 9b 2.42 .
22 Fe 9b 25 Fe 9b 2.44 .
22 Fe 9b 26 Fe 9b 10.06 .
22 Fe 9b 27 Fe 9b 6.50 .
22 Fe 9b 28 Fe 3a 10.06 .
22 Fe 9b 29 Fe 3a 6.50 .
22 Fe 9b 30 Fe 3a 8.49 .
22 Fe 9b 31 Fe 3a 4.90 .
22 Fe 9b 32 Fe 3a 10.06 .
22 Fe 9b 33 Fe 3a 6.50 .
22 Fe 9b 34 Si 3a 7.55 .
22 Fe 9b 35 Si 3a 2.88 .
22 Fe 9b 36 Si 3a 8.91 .
23 Fe 9b 24 Fe 9b 6.46 .
23 Fe 9b 25 Fe 9b 2.47 .
23 Fe 9b 26 Fe 9b 10.12 .
23 Fe 9b 27 Fe 9b 10.13 .
23 Fe 9b 28 Fe 3a 10.12 .
23 Fe 9b 29 Fe 3a 10.13 .
23 Fe 9b 30 Fe 3a 11.99 .
23 Fe 9b 31 Fe 3a 8.49 .
23 Fe 9b 32 Fe 3a 10.12 .
23 Fe 9b 33 Fe 3a 10.13 .
23 Fe 9b 34 Si 3a 4.54 .
23 Fe 9b 35 Si 3a 4.46 .
23 Fe 9b 36 Si 3a 11.88 .
24 Fe 9b 25 Fe 9b 4.86 .
24 Fe 9b 26 Fe 9b 8.12 .
24 Fe 9b 27 Fe 9b 4.29 .
24 Fe 9b 28 Fe 3a 8.12 .
24 Fe 9b 29 Fe 3a 4.29 .
24 Fe 9b 30 Fe 3a 6.51 .
24 Fe 9b 31 Fe 3a 2.48 .
24 Fe 9b 32 Fe 3a 8.49 .
24 Fe 9b 33 Fe 3a 4.95 .
24 Fe 9b 34 Si 3a 9.62 .
24 Fe 9b 35 Si 3a 2.89 .
24 Fe 9b 36 Si 3a 6.64 .
25 Fe 9b 26 Fe 9b 12.19 .
25 Fe 9b 27 Fe 9b 8.12 .
25 Fe 9b 28 Fe 3a 12.19 .
25 Fe 9b 29 Fe 3a 8.12 .
25 Fe 9b 30 Fe 3a 10.08 .
25 Fe 9b 31 Fe 3a 6.46 .
25 Fe 9b 32 Fe 3a 11.94 .
25 Fe 9b 33 Fe 3a 8.49 .
25 Fe 9b 34 Si 3a 5.75 .
25 Fe 9b 35 Si 3a 2.81 .
25 Fe 9b 36 Si 3a 10.71 .
26 Fe 9b 27 Fe 9b 4.86 .
26 Fe 9b 28 Fe 3a 2.46 .
26 Fe 9b 29 Fe 3a 4.19 .
26 Fe 9b 30 Fe 3a 2.42 .
26 Fe 9b 31 Fe 3a 6.46 .
26 Fe 9b 32 Fe 3a 2.46 .
26 Fe 9b 33 Fe 3a 4.19 .
26 Fe 9b 34 Si 3a 6.64 .
26 Fe 9b 35 Si 3a 9.62 .
26 Fe 9b 36 Si 3a 2.89 .
27 Fe 9b 28 Fe 3a 4.19 .
27 Fe 9b 29 Fe 3a 2.45 .
27 Fe 9b 30 Fe 3a 2.44 .
27 Fe 9b 31 Fe 3a 2.47 .
27 Fe 9b 32 Fe 3a 4.19 .
27 Fe 9b 33 Fe 3a 2.45 .
27 Fe 9b 34 Si 3a 10.71 .
27 Fe 9b 35 Si 3a 5.75 .
27 Fe 9b 36 Si 3a 2.81 .
28 Fe 3a 29 Fe 3a 4.86 .
28 Fe 3a 30 Fe 3a 2.42 .
28 Fe 3a 31 Fe 3a 6.46 .
28 Fe 3a 32 Fe 3a 2.46 .
28 Fe 3a 33 Fe 3a 4.19 .
28 Fe 3a 34 Si 3a 6.64 .
28 Fe 3a 35 Si 3a 9.62 .
28 Fe 3a 36 Si 3a 2.89 .
29 Fe 3a 30 Fe 3a 2.44 .
29 Fe 3a 31 Fe 3a 2.47 .
29 Fe 3a 32 Fe 3a 4.19 .
29 Fe 3a 33 Fe 3a 2.45 .
29 Fe 3a 34 Si 3a 10.71 .
29 Fe 3a 35 Si 3a 5.75 .
29 Fe 3a 36 Si 3a 2.81 .
30 Fe 3a 31 Fe 3a 4.91 .
30 Fe 3a 32 Fe 3a 2.42 .
30 Fe 3a 33 Fe 3a 2.44 .
30 Fe 3a 34 Si 3a 8.91 .
30 Fe 3a 35 Si 3a 7.55 .
30 Fe 3a 36 Si 3a 2.88 .
31 Fe 3a 32 Fe 3a 6.46 .
31 Fe 3a 33 Fe 3a 2.47 .
31 Fe 3a 34 Si 3a 11.88 .
31 Fe 3a 35 Si 3a 4.54 .
31 Fe 3a 36 Si 3a 4.46 .
32 Fe 3a 33 Fe 3a 4.86 .
32 Fe 3a 34 Si 3a 6.64 .
32 Fe 3a 35 Si 3a 9.62 .
32 Fe 3a 36 Si 3a 2.89 .
33 Fe 3a 34 Si 3a 10.71 .
33 Fe 3a 35 Si 3a 5.75 .
33 Fe 3a 36 Si 3a 2.81 .
34 Si 3a 35 Si 3a 8.49 .
34 Si 3a 36 Si 3a 8.49 .
35 Si 3a 36 Si 3a 8.49 .
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-1215750
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