Material:

Zr3Fe2Si3

ID:

MMD-2109

Explore database:

Compounds with the same formula: Zr3Fe2Si3 (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

orthorhombic

Space group number

63

Hermann-Mauguin

Cmcm

Hall

-C 2c 2

Point group

mmm

Structure data:

Normalized formula

Zr3Fe2Si3

The number of formula units per unit cell

4

The total number of atoms per unit cell

32

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

3.8621

b (Å)

10.0926

c (Å)

12.9772

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

505.838

Density (g/cm3)

6.167

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-803.5 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: Zr3Fe2Si3

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

0.02 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 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 8f 0.000000 0.076626 0.386273 0.00 . .
2 Zr 8f 0.500000 0.423374 0.613727 0.00 . .
3 Zr 8f 0.000000 0.076626 0.113727 0.00 . .
4 Zr 8f 0.500000 0.423374 0.886273 0.00 . .
5 Zr 8f 0.000000 0.363891 0.250000 0.00 . .
6 Zr 8f 0.500000 0.136109 0.750000 0.00 . .
7 Zr 8f 0.500000 0.576626 0.386273 0.00 . .
8 Zr 8f 0.000000 0.923374 0.613727 0.00 . .
9 Zr 4c 0.500000 0.576626 0.113727 0.00 . .
10 Zr 4c 0.000000 0.923374 0.886273 0.00 . .
11 Zr 4c 0.500000 0.863891 0.250000 0.00 . .
12 Zr 4c 0.000000 0.636109 0.750000 0.00 . .
13 Fe 8f 0.000000 0.219817 0.919208 0.00 . .
14 Fe 8f 0.500000 0.280183 0.080792 0.00 . .
15 Fe 8f 0.000000 0.219817 0.580792 0.00 . .
16 Fe 8f 0.500000 0.280183 0.419208 0.00 . .
17 Fe 8f 0.500000 0.719817 0.919208 0.00 . .
18 Fe 8f 0.000000 0.780183 0.080792 0.00 . .
19 Fe 8f 0.500000 0.719817 0.580792 0.00 . .
20 Fe 8f 0.000000 0.780183 0.419208 0.00 . .
21 Si 8f 0.000000 0.386093 0.458651 -0.00 . .
22 Si 8f 0.500000 0.113907 0.541349 -0.00 . .
23 Si 8f 0.000000 0.386093 0.041349 -0.00 . .
24 Si 8f 0.500000 0.113907 0.958651 -0.00 . .
25 Si 8f 0.500000 0.166661 0.250000 -0.00 . .
26 Si 8f 0.000000 0.333333 0.750000 -0.00 . .
27 Si 8f 0.500000 0.886093 0.458651 -0.00 . .
28 Si 8f 0.000000 0.613907 0.541349 -0.00 . .
29 Si 4c 0.500000 0.886093 0.041349 -0.00 . .
30 Si 4c 0.000000 0.613907 0.958651 -0.00 . .
31 Si 4c 0.000000 0.666667 0.250000 -0.00 . .
32 Si 4c 0.500000 0.833339 0.750000 -0.00 . .
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 8f 2 Zr 8f 4.97 .
1 Zr 8f 3 Zr 8f 3.54 .
1 Zr 8f 4 Zr 8f 7.62 .
1 Zr 8f 5 Zr 8f 3.40 .
1 Zr 8f 6 Zr 8f 5.14 .
1 Zr 8f 7 Zr 8f 5.40 .
1 Zr 8f 8 Zr 8f 3.33 .
1 Zr 8f 9 Zr 4c 6.46 .
1 Zr 8f 10 Zr 4c 6.67 .
1 Zr 8f 11 Zr 4c 3.39 .
1 Zr 8f 12 Zr 4c 6.48 .
1 Zr 8f 13 Fe 8f 6.23 .
1 Zr 8f 14 Fe 8f 4.86 .
1 Zr 8f 15 Fe 8f 2.91 .
1 Zr 8f 16 Fe 8f 2.85 .
1 Zr 8f 17 Fe 8f 7.31 .
1 Zr 8f 18 Fe 8f 4.97 .
1 Zr 8f 19 Fe 8f 4.80 .
1 Zr 8f 20 Fe 8f 3.02 .
1 Zr 8f 21 Si 8f 3.26 .
1 Zr 8f 22 Si 8f 2.81 .
1 Zr 8f 23 Si 8f 5.46 .
1 Zr 8f 24 Si 8f 5.89 .
1 Zr 8f 25 Si 8f 2.77 .
1 Zr 8f 26 Si 8f 5.38 .
1 Zr 8f 27 Si 8f 2.88 .
1 Zr 8f 28 Si 8f 5.09 .
1 Zr 8f 29 Si 4c 5.24 .
1 Zr 8f 30 Si 4c 7.25 .
1 Zr 8f 31 Si 4c 4.50 .
1 Zr 8f 32 Si 4c 5.66 .
2 Zr 8f 3 Zr 8f 7.62 .
2 Zr 8f 4 Zr 8f 3.54 .
2 Zr 8f 5 Zr 8f 5.14 .
2 Zr 8f 6 Zr 8f 3.40 .
2 Zr 8f 7 Zr 8f 3.33 .
2 Zr 8f 8 Zr 8f 5.40 .
2 Zr 8f 9 Zr 4c 6.67 .
2 Zr 8f 10 Zr 4c 6.46 .
2 Zr 8f 11 Zr 4c 6.48 .
2 Zr 8f 12 Zr 4c 3.39 .
2 Zr 8f 13 Fe 8f 4.86 .
2 Zr 8f 14 Fe 8f 6.23 .
2 Zr 8f 15 Fe 8f 2.85 .
2 Zr 8f 16 Fe 8f 2.91 .
2 Zr 8f 17 Fe 8f 4.97 .
2 Zr 8f 18 Fe 8f 7.31 .
2 Zr 8f 19 Fe 8f 3.02 .
2 Zr 8f 20 Fe 8f 4.80 .
2 Zr 8f 21 Si 8f 2.81 .
2 Zr 8f 22 Si 8f 3.26 .
2 Zr 8f 23 Si 8f 5.89 .
2 Zr 8f 24 Si 8f 5.46 .
2 Zr 8f 25 Si 8f 5.38 .
2 Zr 8f 26 Si 8f 2.77 .
2 Zr 8f 27 Si 8f 5.09 .
2 Zr 8f 28 Si 8f 2.88 .
2 Zr 8f 29 Si 4c 7.25 .
2 Zr 8f 30 Si 4c 5.24 .
2 Zr 8f 31 Si 4c 5.66 .
2 Zr 8f 32 Si 4c 4.50 .
3 Zr 8f 4 Zr 8f 4.97 .
3 Zr 8f 5 Zr 8f 3.40 .
3 Zr 8f 6 Zr 8f 5.14 .
3 Zr 8f 7 Zr 8f 6.46 .
3 Zr 8f 8 Zr 8f 6.67 .
3 Zr 8f 9 Zr 4c 5.40 .
3 Zr 8f 10 Zr 4c 3.33 .
3 Zr 8f 11 Zr 4c 3.39 .
3 Zr 8f 12 Zr 4c 6.48 .
3 Zr 8f 13 Fe 8f 2.91 .
3 Zr 8f 14 Fe 8f 2.85 .
3 Zr 8f 15 Fe 8f 6.23 .
3 Zr 8f 16 Fe 8f 4.86 .
3 Zr 8f 17 Fe 8f 4.80 .
3 Zr 8f 18 Fe 8f 3.02 .
3 Zr 8f 19 Fe 8f 7.31 .
3 Zr 8f 20 Fe 8f 4.97 .
3 Zr 8f 21 Si 8f 5.46 .
3 Zr 8f 22 Si 8f 5.89 .
3 Zr 8f 23 Si 8f 3.26 .
3 Zr 8f 24 Si 8f 2.81 .
3 Zr 8f 25 Si 8f 2.77 .
3 Zr 8f 26 Si 8f 5.38 .
3 Zr 8f 27 Si 8f 5.24 .
3 Zr 8f 28 Si 8f 7.25 .
3 Zr 8f 29 Si 4c 2.88 .
3 Zr 8f 30 Si 4c 5.09 .
3 Zr 8f 31 Si 4c 4.50 .
3 Zr 8f 32 Si 4c 5.66 .
4 Zr 8f 5 Zr 8f 5.14 .
4 Zr 8f 6 Zr 8f 3.40 .
4 Zr 8f 7 Zr 8f 6.67 .
4 Zr 8f 8 Zr 8f 6.46 .
4 Zr 8f 9 Zr 4c 3.33 .
4 Zr 8f 10 Zr 4c 5.40 .
4 Zr 8f 11 Zr 4c 6.48 .
4 Zr 8f 12 Zr 4c 3.39 .
4 Zr 8f 13 Fe 8f 2.85 .
4 Zr 8f 14 Fe 8f 2.91 .
4 Zr 8f 15 Fe 8f 4.86 .
4 Zr 8f 16 Fe 8f 6.23 .
4 Zr 8f 17 Fe 8f 3.02 .
4 Zr 8f 18 Fe 8f 4.80 .
4 Zr 8f 19 Fe 8f 4.97 .
4 Zr 8f 20 Fe 8f 7.31 .
4 Zr 8f 21 Si 8f 5.89 .
4 Zr 8f 22 Si 8f 5.46 .
4 Zr 8f 23 Si 8f 2.81 .
4 Zr 8f 24 Si 8f 3.26 .
4 Zr 8f 25 Si 8f 5.38 .
4 Zr 8f 26 Si 8f 2.77 .
4 Zr 8f 27 Si 8f 7.25 .
4 Zr 8f 28 Si 8f 5.24 .
4 Zr 8f 29 Si 4c 5.09 .
4 Zr 8f 30 Si 4c 2.88 .
4 Zr 8f 31 Si 4c 5.66 .
4 Zr 8f 32 Si 4c 4.50 .
5 Zr 8f 6 Zr 8f 7.15 .
5 Zr 8f 7 Zr 8f 3.39 .
5 Zr 8f 8 Zr 8f 6.48 .
5 Zr 8f 9 Zr 4c 3.39 .
5 Zr 8f 10 Zr 4c 6.48 .
5 Zr 8f 11 Zr 4c 5.40 .
5 Zr 8f 12 Zr 4c 7.05 .
5 Zr 8f 13 Fe 8f 4.53 .
5 Zr 8f 14 Fe 8f 3.04 .
5 Zr 8f 15 Fe 8f 4.53 .
5 Zr 8f 16 Fe 8f 3.04 .
5 Zr 8f 17 Fe 8f 5.92 .
5 Zr 8f 18 Fe 8f 4.74 .
5 Zr 8f 19 Fe 8f 5.92 .
5 Zr 8f 20 Fe 8f 4.74 .
5 Zr 8f 21 Si 8f 2.72 .
5 Zr 8f 22 Si 8f 4.94 .
5 Zr 8f 23 Si 8f 2.72 .
5 Zr 8f 24 Si 8f 4.94 .
5 Zr 8f 25 Si 8f 2.77 .
5 Zr 8f 26 Si 8f 6.50 .
5 Zr 8f 27 Si 8f 5.86 .
5 Zr 8f 28 Si 8f 4.55 .
5 Zr 8f 29 Si 4c 5.86 .
5 Zr 8f 30 Si 4c 4.55 .
5 Zr 8f 31 Si 4c 3.06 .
5 Zr 8f 32 Si 4c 8.26 .
6 Zr 8f 7 Zr 8f 6.48 .
6 Zr 8f 8 Zr 8f 3.39 .
6 Zr 8f 9 Zr 4c 6.48 .
6 Zr 8f 10 Zr 4c 3.39 .
6 Zr 8f 11 Zr 4c 7.05 .
6 Zr 8f 12 Zr 4c 5.40 .
6 Zr 8f 13 Fe 8f 3.04 .
6 Zr 8f 14 Fe 8f 4.53 .
6 Zr 8f 15 Fe 8f 3.04 .
6 Zr 8f 16 Fe 8f 4.53 .
6 Zr 8f 17 Fe 8f 4.74 .
6 Zr 8f 18 Fe 8f 5.92 .
6 Zr 8f 19 Fe 8f 4.74 .
6 Zr 8f 20 Fe 8f 5.92 .
6 Zr 8f 21 Si 8f 4.94 .
6 Zr 8f 22 Si 8f 2.72 .
6 Zr 8f 23 Si 8f 4.94 .
6 Zr 8f 24 Si 8f 2.72 .
6 Zr 8f 25 Si 8f 6.50 .
6 Zr 8f 26 Si 8f 2.77 .
6 Zr 8f 27 Si 8f 4.55 .
6 Zr 8f 28 Si 8f 5.86 .
6 Zr 8f 29 Si 4c 4.55 .
6 Zr 8f 30 Si 4c 5.86 .
6 Zr 8f 31 Si 4c 8.26 .
6 Zr 8f 32 Si 4c 3.06 .
7 Zr 8f 8 Zr 8f 4.97 .
7 Zr 8f 9 Zr 4c 3.54 .
7 Zr 8f 10 Zr 4c 7.62 .
7 Zr 8f 11 Zr 4c 3.40 .
7 Zr 8f 12 Zr 4c 5.14 .
7 Zr 8f 13 Fe 8f 7.31 .
7 Zr 8f 14 Fe 8f 4.97 .
7 Zr 8f 15 Fe 8f 4.80 .
7 Zr 8f 16 Fe 8f 3.02 .
7 Zr 8f 17 Fe 8f 6.23 .
7 Zr 8f 18 Fe 8f 4.86 .
7 Zr 8f 19 Fe 8f 2.91 .
7 Zr 8f 20 Fe 8f 2.85 .
7 Zr 8f 21 Si 8f 2.88 .
7 Zr 8f 22 Si 8f 5.09 .
7 Zr 8f 23 Si 8f 5.24 .
7 Zr 8f 24 Si 8f 7.25 .
7 Zr 8f 25 Si 8f 4.50 .
7 Zr 8f 26 Si 8f 5.66 .
7 Zr 8f 27 Si 8f 3.26 .
7 Zr 8f 28 Si 8f 2.81 .
7 Zr 8f 29 Si 4c 5.46 .
7 Zr 8f 30 Si 4c 5.89 .
7 Zr 8f 31 Si 4c 2.77 .
7 Zr 8f 32 Si 4c 5.38 .
8 Zr 8f 9 Zr 4c 7.62 .
8 Zr 8f 10 Zr 4c 3.54 .
8 Zr 8f 11 Zr 4c 5.14 .
8 Zr 8f 12 Zr 4c 3.40 .
8 Zr 8f 13 Fe 8f 4.97 .
8 Zr 8f 14 Fe 8f 7.31 .
8 Zr 8f 15 Fe 8f 3.02 .
8 Zr 8f 16 Fe 8f 4.80 .
8 Zr 8f 17 Fe 8f 4.86 .
8 Zr 8f 18 Fe 8f 6.23 .
8 Zr 8f 19 Fe 8f 2.85 .
8 Zr 8f 20 Fe 8f 2.91 .
8 Zr 8f 21 Si 8f 5.09 .
8 Zr 8f 22 Si 8f 2.88 .
8 Zr 8f 23 Si 8f 7.25 .
8 Zr 8f 24 Si 8f 5.24 .
8 Zr 8f 25 Si 8f 5.66 .
8 Zr 8f 26 Si 8f 4.50 .
8 Zr 8f 27 Si 8f 2.81 .
8 Zr 8f 28 Si 8f 3.26 .
8 Zr 8f 29 Si 4c 5.89 .
8 Zr 8f 30 Si 4c 5.46 .
8 Zr 8f 31 Si 4c 5.38 .
8 Zr 8f 32 Si 4c 2.77 .
9 Zr 4c 10 Zr 4c 4.97 .
9 Zr 4c 11 Zr 4c 3.40 .
9 Zr 4c 12 Zr 4c 5.14 .
9 Zr 4c 13 Fe 8f 4.80 .
9 Zr 4c 14 Fe 8f 3.02 .
9 Zr 4c 15 Fe 8f 7.31 .
9 Zr 4c 16 Fe 8f 4.97 .
9 Zr 4c 17 Fe 8f 2.91 .
9 Zr 4c 18 Fe 8f 2.85 .
9 Zr 4c 19 Fe 8f 6.23 .
9 Zr 4c 20 Fe 8f 4.86 .
9 Zr 4c 21 Si 8f 5.24 .
9 Zr 4c 22 Si 8f 7.25 .
9 Zr 4c 23 Si 8f 2.88 .
9 Zr 4c 24 Si 8f 5.09 .
9 Zr 4c 25 Si 8f 4.50 .
9 Zr 4c 26 Si 8f 5.66 .
9 Zr 4c 27 Si 8f 5.46 .
9 Zr 4c 28 Si 8f 5.89 .
9 Zr 4c 29 Si 4c 3.26 .
9 Zr 4c 30 Si 4c 2.81 .
9 Zr 4c 31 Si 4c 2.77 .
9 Zr 4c 32 Si 4c 5.38 .
10 Zr 4c 11 Zr 4c 5.14 .
10 Zr 4c 12 Zr 4c 3.40 .
10 Zr 4c 13 Fe 8f 3.02 .
10 Zr 4c 14 Fe 8f 4.80 .
10 Zr 4c 15 Fe 8f 4.97 .
10 Zr 4c 16 Fe 8f 7.31 .
10 Zr 4c 17 Fe 8f 2.85 .
10 Zr 4c 18 Fe 8f 2.91 .
10 Zr 4c 19 Fe 8f 4.86 .
10 Zr 4c 20 Fe 8f 6.23 .
10 Zr 4c 21 Si 8f 7.25 .
10 Zr 4c 22 Si 8f 5.24 .
10 Zr 4c 23 Si 8f 5.09 .
10 Zr 4c 24 Si 8f 2.88 .
10 Zr 4c 25 Si 8f 5.66 .
10 Zr 4c 26 Si 8f 4.50 .
10 Zr 4c 27 Si 8f 5.89 .
10 Zr 4c 28 Si 8f 5.46 .
10 Zr 4c 29 Si 4c 2.81 .
10 Zr 4c 30 Si 4c 3.26 .
10 Zr 4c 31 Si 4c 5.38 .
10 Zr 4c 32 Si 4c 2.77 .
11 Zr 4c 12 Zr 4c 7.15 .
11 Zr 4c 13 Fe 8f 5.92 .
11 Zr 4c 14 Fe 8f 4.74 .
11 Zr 4c 15 Fe 8f 5.92 .
11 Zr 4c 16 Fe 8f 4.74 .
11 Zr 4c 17 Fe 8f 4.53 .
11 Zr 4c 18 Fe 8f 3.04 .
11 Zr 4c 19 Fe 8f 4.53 .
11 Zr 4c 20 Fe 8f 3.04 .
11 Zr 4c 21 Si 8f 5.86 .
11 Zr 4c 22 Si 8f 4.55 .
11 Zr 4c 23 Si 8f 5.86 .
11 Zr 4c 24 Si 8f 4.55 .
11 Zr 4c 25 Si 8f 3.06 .
11 Zr 4c 26 Si 8f 8.26 .
11 Zr 4c 27 Si 8f 2.72 .
11 Zr 4c 28 Si 8f 4.94 .
11 Zr 4c 29 Si 4c 2.72 .
11 Zr 4c 30 Si 4c 4.94 .
11 Zr 4c 31 Si 4c 2.77 .
11 Zr 4c 32 Si 4c 6.50 .
12 Zr 4c 13 Fe 8f 4.74 .
12 Zr 4c 14 Fe 8f 5.92 .
12 Zr 4c 15 Fe 8f 4.74 .
12 Zr 4c 16 Fe 8f 5.92 .
12 Zr 4c 17 Fe 8f 3.04 .
12 Zr 4c 18 Fe 8f 4.53 .
12 Zr 4c 19 Fe 8f 3.04 .
12 Zr 4c 20 Fe 8f 4.53 .
12 Zr 4c 21 Si 8f 4.55 .
12 Zr 4c 22 Si 8f 5.86 .
12 Zr 4c 23 Si 8f 4.55 .
12 Zr 4c 24 Si 8f 5.86 .
12 Zr 4c 25 Si 8f 8.26 .
12 Zr 4c 26 Si 8f 3.06 .
12 Zr 4c 27 Si 8f 4.94 .
12 Zr 4c 28 Si 8f 2.72 .
12 Zr 4c 29 Si 4c 4.94 .
12 Zr 4c 30 Si 4c 2.72 .
12 Zr 4c 31 Si 4c 6.50 .
12 Zr 4c 32 Si 4c 2.77 .
13 Fe 8f 14 Fe 8f 2.91 .
13 Fe 8f 15 Fe 8f 4.39 .
13 Fe 8f 16 Fe 8f 6.80 .
13 Fe 8f 17 Fe 8f 5.40 .
13 Fe 8f 18 Fe 8f 4.91 .
13 Fe 8f 19 Fe 8f 6.96 .
13 Fe 8f 20 Fe 8f 7.86 .
13 Fe 8f 21 Si 8f 6.21 .
13 Fe 8f 22 Si 8f 5.38 .
13 Fe 8f 23 Si 8f 2.31 .
13 Fe 8f 24 Si 8f 2.27 .
13 Fe 8f 25 Si 8f 4.74 .
13 Fe 8f 26 Si 8f 2.48 .
13 Fe 8f 27 Si 8f 7.13 .
13 Fe 8f 28 Si 8f 6.31 .
13 Fe 8f 29 Si 4c 4.19 .
13 Fe 8f 30 Si 4c 4.01 .
13 Fe 8f 31 Si 4c 6.23 .
13 Fe 8f 32 Si 4c 4.87 .
14 Fe 8f 15 Fe 8f 6.80 .
14 Fe 8f 16 Fe 8f 4.39 .
14 Fe 8f 17 Fe 8f 4.91 .
14 Fe 8f 18 Fe 8f 5.40 .
14 Fe 8f 19 Fe 8f 7.86 .
14 Fe 8f 20 Fe 8f 6.96 .
14 Fe 8f 21 Si 8f 5.38 .
14 Fe 8f 22 Si 8f 6.21 .
14 Fe 8f 23 Si 8f 2.27 .
14 Fe 8f 24 Si 8f 2.31 .
14 Fe 8f 25 Si 8f 2.48 .
14 Fe 8f 26 Si 8f 4.74 .
14 Fe 8f 27 Si 8f 6.31 .
14 Fe 8f 28 Si 8f 7.13 .
14 Fe 8f 29 Si 4c 4.01 .
14 Fe 8f 30 Si 4c 4.19 .
14 Fe 8f 31 Si 4c 4.88 .
14 Fe 8f 32 Si 4c 6.23 .
15 Fe 8f 16 Fe 8f 2.91 .
15 Fe 8f 17 Fe 8f 6.96 .
15 Fe 8f 18 Fe 8f 7.86 .
15 Fe 8f 19 Fe 8f 5.40 .
15 Fe 8f 20 Fe 8f 4.91 .
15 Fe 8f 21 Si 8f 2.31 .
15 Fe 8f 22 Si 8f 2.27 .
15 Fe 8f 23 Si 8f 6.21 .
15 Fe 8f 24 Si 8f 5.38 .
15 Fe 8f 25 Si 8f 4.74 .
15 Fe 8f 26 Si 8f 2.48 .
15 Fe 8f 27 Si 8f 4.19 .
15 Fe 8f 28 Si 8f 4.01 .
15 Fe 8f 29 Si 4c 7.13 .
15 Fe 8f 30 Si 4c 6.31 .
15 Fe 8f 31 Si 4c 6.23 .
15 Fe 8f 32 Si 4c 4.87 .
16 Fe 8f 17 Fe 8f 7.86 .
16 Fe 8f 18 Fe 8f 6.96 .
16 Fe 8f 19 Fe 8f 4.91 .
16 Fe 8f 20 Fe 8f 5.40 .
16 Fe 8f 21 Si 8f 2.27 .
16 Fe 8f 22 Si 8f 2.31 .
16 Fe 8f 23 Si 8f 5.38 .
16 Fe 8f 24 Si 8f 6.21 .
16 Fe 8f 25 Si 8f 2.48 .
16 Fe 8f 26 Si 8f 4.74 .
16 Fe 8f 27 Si 8f 4.01 .
16 Fe 8f 28 Si 8f 4.19 .
16 Fe 8f 29 Si 4c 6.31 .
16 Fe 8f 30 Si 4c 7.13 .
16 Fe 8f 31 Si 4c 4.88 .
16 Fe 8f 32 Si 4c 6.23 .
17 Fe 8f 18 Fe 8f 2.91 .
17 Fe 8f 19 Fe 8f 4.39 .
17 Fe 8f 20 Fe 8f 6.80 .
17 Fe 8f 21 Si 8f 7.13 .
17 Fe 8f 22 Si 8f 6.31 .
17 Fe 8f 23 Si 8f 4.19 .
17 Fe 8f 24 Si 8f 4.01 .
17 Fe 8f 25 Si 8f 6.23 .
17 Fe 8f 26 Si 8f 4.88 .
17 Fe 8f 27 Si 8f 6.21 .
17 Fe 8f 28 Si 8f 5.38 .
17 Fe 8f 29 Si 4c 2.31 .
17 Fe 8f 30 Si 4c 2.27 .
17 Fe 8f 31 Si 4c 4.74 .
17 Fe 8f 32 Si 4c 2.48 .
18 Fe 8f 19 Fe 8f 6.80 .
18 Fe 8f 20 Fe 8f 4.39 .
18 Fe 8f 21 Si 8f 6.31 .
18 Fe 8f 22 Si 8f 7.13 .
18 Fe 8f 23 Si 8f 4.01 .
18 Fe 8f 24 Si 8f 4.19 .
18 Fe 8f 25 Si 8f 4.87 .
18 Fe 8f 26 Si 8f 6.23 .
18 Fe 8f 27 Si 8f 5.38 .
18 Fe 8f 28 Si 8f 6.21 .
18 Fe 8f 29 Si 4c 2.27 .
18 Fe 8f 30 Si 4c 2.31 .
18 Fe 8f 31 Si 4c 2.48 .
18 Fe 8f 32 Si 4c 4.74 .
19 Fe 8f 20 Fe 8f 2.91 .
19 Fe 8f 21 Si 8f 4.19 .
19 Fe 8f 22 Si 8f 4.01 .
19 Fe 8f 23 Si 8f 7.13 .
19 Fe 8f 24 Si 8f 6.31 .
19 Fe 8f 25 Si 8f 6.23 .
19 Fe 8f 26 Si 8f 4.88 .
19 Fe 8f 27 Si 8f 2.31 .
19 Fe 8f 28 Si 8f 2.27 .
19 Fe 8f 29 Si 4c 6.21 .
19 Fe 8f 30 Si 4c 5.38 .
19 Fe 8f 31 Si 4c 4.74 .
19 Fe 8f 32 Si 4c 2.48 .
20 Fe 8f 21 Si 8f 4.01 .
20 Fe 8f 22 Si 8f 4.19 .
20 Fe 8f 23 Si 8f 6.31 .
20 Fe 8f 24 Si 8f 7.13 .
20 Fe 8f 25 Si 8f 4.87 .
20 Fe 8f 26 Si 8f 6.23 .
20 Fe 8f 27 Si 8f 2.27 .
20 Fe 8f 28 Si 8f 2.31 .
20 Fe 8f 29 Si 4c 5.38 .
20 Fe 8f 30 Si 4c 6.21 .
20 Fe 8f 31 Si 4c 2.48 .
20 Fe 8f 32 Si 4c 4.74 .
21 Si 8f 22 Si 8f 3.53 .
21 Si 8f 23 Si 8f 5.42 .
21 Si 8f 24 Si 8f 7.31 .
21 Si 8f 25 Si 8f 4.00 .
21 Si 8f 26 Si 8f 3.82 .
21 Si 8f 27 Si 8f 5.40 .
21 Si 8f 28 Si 8f 2.54 .
21 Si 8f 29 Si 4c 7.65 .
21 Si 8f 30 Si 4c 6.88 .
21 Si 8f 31 Si 4c 3.92 .
21 Si 8f 32 Si 4c 6.20 .
22 Si 8f 23 Si 8f 7.31 .
22 Si 8f 24 Si 8f 5.42 .
22 Si 8f 25 Si 8f 3.82 .
22 Si 8f 26 Si 8f 4.00 .
22 Si 8f 27 Si 8f 2.54 .
22 Si 8f 28 Si 8f 5.40 .
22 Si 8f 29 Si 4c 6.88 .
22 Si 8f 30 Si 4c 7.65 .
22 Si 8f 31 Si 4c 6.20 .
22 Si 8f 32 Si 4c 3.92 .
23 Si 8f 24 Si 8f 3.53 .
23 Si 8f 25 Si 8f 4.00 .
23 Si 8f 26 Si 8f 3.82 .
23 Si 8f 27 Si 8f 7.65 .
23 Si 8f 28 Si 8f 6.88 .
23 Si 8f 29 Si 4c 5.40 .
23 Si 8f 30 Si 4c 2.54 .
23 Si 8f 31 Si 4c 3.92 .
23 Si 8f 32 Si 4c 6.20 .
24 Si 8f 25 Si 8f 3.82 .
24 Si 8f 26 Si 8f 4.00 .
24 Si 8f 27 Si 8f 6.88 .
24 Si 8f 28 Si 8f 7.65 .
24 Si 8f 29 Si 4c 2.54 .
24 Si 8f 30 Si 4c 5.40 .
24 Si 8f 31 Si 4c 6.20 .
24 Si 8f 32 Si 4c 3.92 .
25 Si 8f 26 Si 8f 6.98 .
25 Si 8f 27 Si 8f 3.92 .
25 Si 8f 28 Si 8f 6.20 .
25 Si 8f 29 Si 4c 3.92 .
25 Si 8f 30 Si 4c 6.20 .
25 Si 8f 31 Si 4c 5.40 .
25 Si 8f 32 Si 4c 7.31 .
26 Si 8f 27 Si 8f 6.20 .
26 Si 8f 28 Si 8f 3.92 .
26 Si 8f 29 Si 4c 6.20 .
26 Si 8f 30 Si 4c 3.92 .
26 Si 8f 31 Si 4c 7.31 .
26 Si 8f 32 Si 4c 5.40 .
27 Si 8f 28 Si 8f 3.53 .
27 Si 8f 29 Si 4c 5.42 .
27 Si 8f 30 Si 4c 7.31 .
27 Si 8f 31 Si 4c 4.00 .
27 Si 8f 32 Si 4c 3.82 .
28 Si 8f 29 Si 4c 7.31 .
28 Si 8f 30 Si 4c 5.42 .
28 Si 8f 31 Si 4c 3.82 .
28 Si 8f 32 Si 4c 4.00 .
29 Si 4c 30 Si 4c 3.53 .
29 Si 4c 31 Si 4c 4.00 .
29 Si 4c 32 Si 4c 3.82 .
30 Si 4c 31 Si 4c 3.82 .
30 Si 4c 32 Si 4c 4.00 .
31 Si 4c 32 Si 4c 6.98 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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-1105799
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: