Material:

Fe

ID:

MMD-858

Explore database:

Compounds with the same formula: Fe (5 entries found)
Compounds with the same elements: Fe (5 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

tetragonal

Space group number

136

Hermann-Mauguin

P4_2/mnm

Hall

-P 4n 2n

Point group

4/mmm

Structure data:

Normalized formula

Fe

The number of formula units per unit cell

28

The total number of atoms per unit cell

28

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

8.6179

b (Å)

8.6179

c (Å)

4.5745

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

339.738

Density (g/cm3)

7.643

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

172.1 meV/atom

Formation energy above hull

172.1 meV/atom

Phase diagram:


Phase diagram is not available for this entry.

Related structures:

Compounds with the same formula: Fe

5 entries found

Compounds with the same elements: Fe

5 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

66.47 μB/cell

Averaged magnetic moment

2.37 μB/atom

Magnetic polarization, Js = μ0Ms

2.28 T (= 1814.4 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 4f 0.904908 0.095092 0.500000 2.59 . .
2 Fe 4f 0.095092 0.904908 0.500000 2.59 . .
3 Fe 4f 0.404908 0.404908 0.000000 2.59 . .
4 Fe 4f 0.595092 0.595092 0.000000 2.59 . .
5 Fe 8i 0.980907 0.366757 0.500000 2.52 . .
6 Fe 8i 0.019093 0.633243 0.500000 2.52 . .
7 Fe 8i 0.480907 0.133243 0.000000 2.52 . .
8 Fe 8i 0.519093 0.866757 0.000000 2.52 . .
9 Fe 8i 0.366757 0.980907 0.500000 2.52 . .
10 Fe 8i 0.633243 0.019093 0.500000 2.52 . .
11 Fe 8i 0.133243 0.480907 0.000000 2.52 . .
12 Fe 8i 0.866757 0.519093 0.000000 2.52 . .
13 Fe 8i 0.270736 0.468578 0.500000 2.41 . .
14 Fe 8i 0.729264 0.531422 0.500000 2.41 . .
15 Fe 8i 0.770736 0.031422 0.000000 2.41 . .
16 Fe 8i 0.229264 0.968578 0.000000 2.41 . .
17 Fe 8i 0.468578 0.270736 0.500000 2.41 . .
18 Fe 8i 0.531422 0.729264 0.500000 2.41 . .
19 Fe 8i 0.031422 0.770736 0.000000 2.41 . .
20 Fe 8i 0.968578 0.229264 0.000000 2.41 . .
21 Fe 8j 0.715388 0.284612 0.245616 2.12 . .
22 Fe 8j 0.284612 0.715388 0.245616 2.12 . .
23 Fe 8j 0.215388 0.215388 0.745616 2.12 . .
24 Fe 8j 0.784612 0.784612 0.745616 2.12 . .
25 Fe 8j 0.284612 0.715388 0.754384 2.12 . .
26 Fe 8j 0.715388 0.284612 0.754384 2.12 . .
27 Fe 8j 0.784612 0.784612 0.254384 2.12 . .
28 Fe 8j 0.215388 0.215388 0.254384 2.12 . .
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 4f 2 Fe 4f 2.32 .
1 Fe 4f 3 Fe 4f 5.56 .
1 Fe 4f 4 Fe 4f 5.56 .
1 Fe 4f 5 Fe 8i 2.43 .
1 Fe 4f 6 Fe 8i 4.10 .
1 Fe 4f 7 Fe 8i 4.32 .
1 Fe 4f 8 Fe 8i 4.49 .
1 Fe 4f 9 Fe 8i 4.10 .
1 Fe 4f 10 Fe 8i 2.43 .
1 Fe 4f 11 Fe 8i 4.49 .
1 Fe 4f 12 Fe 8i 4.32 .
1 Fe 4f 13 Fe 8i 4.51 .
1 Fe 4f 14 Fe 8i 4.05 .
1 Fe 4f 15 Fe 8i 2.62 .
1 Fe 4f 16 Fe 8i 3.77 .
1 Fe 4f 17 Fe 8i 4.05 .
1 Fe 4f 18 Fe 8i 4.51 .
1 Fe 4f 19 Fe 8i 3.77 .
1 Fe 4f 20 Fe 8i 2.62 .
1 Fe 4f 21 Fe 8j 2.59 .
1 Fe 4f 22 Fe 8j 4.77 .
1 Fe 4f 23 Fe 8j 3.08 .
1 Fe 4f 24 Fe 8j 3.08 .
1 Fe 4f 25 Fe 8j 4.77 .
1 Fe 4f 26 Fe 8j 2.59 .
1 Fe 4f 27 Fe 8j 3.08 .
1 Fe 4f 28 Fe 8j 3.08 .
2 Fe 4f 3 Fe 4f 5.56 .
2 Fe 4f 4 Fe 4f 5.56 .
2 Fe 4f 5 Fe 8i 4.10 .
2 Fe 4f 6 Fe 8i 2.43 .
2 Fe 4f 7 Fe 8i 4.49 .
2 Fe 4f 8 Fe 8i 4.32 .
2 Fe 4f 9 Fe 8i 2.43 .
2 Fe 4f 10 Fe 8i 4.10 .
2 Fe 4f 11 Fe 8i 4.32 .
2 Fe 4f 12 Fe 8i 4.49 .
2 Fe 4f 13 Fe 8i 4.05 .
2 Fe 4f 14 Fe 8i 4.51 .
2 Fe 4f 15 Fe 8i 3.77 .
2 Fe 4f 16 Fe 8i 2.62 .
2 Fe 4f 17 Fe 8i 4.51 .
2 Fe 4f 18 Fe 8i 4.05 .
2 Fe 4f 19 Fe 8i 2.62 .
2 Fe 4f 20 Fe 8i 3.77 .
2 Fe 4f 21 Fe 8j 4.77 .
2 Fe 4f 22 Fe 8j 2.59 .
2 Fe 4f 23 Fe 8j 3.08 .
2 Fe 4f 24 Fe 8j 3.08 .
2 Fe 4f 25 Fe 8j 2.59 .
2 Fe 4f 26 Fe 8j 4.77 .
2 Fe 4f 27 Fe 8j 3.08 .
2 Fe 4f 28 Fe 8j 3.08 .
3 Fe 4f 4 Fe 4f 2.32 .
3 Fe 4f 5 Fe 8i 4.32 .
3 Fe 4f 6 Fe 8i 4.49 .
3 Fe 4f 7 Fe 8i 2.43 .
3 Fe 4f 8 Fe 8i 4.10 .
3 Fe 4f 9 Fe 8i 4.32 .
3 Fe 4f 10 Fe 8i 4.49 .
3 Fe 4f 11 Fe 8i 2.43 .
3 Fe 4f 12 Fe 8i 4.10 .
3 Fe 4f 13 Fe 8i 2.62 .
3 Fe 4f 14 Fe 8i 3.77 .
3 Fe 4f 15 Fe 8i 4.51 .
3 Fe 4f 16 Fe 8i 4.05 .
3 Fe 4f 17 Fe 8i 2.62 .
3 Fe 4f 18 Fe 8i 3.77 .
3 Fe 4f 19 Fe 8i 4.51 .
3 Fe 4f 20 Fe 8i 4.05 .
3 Fe 4f 21 Fe 8j 3.08 .
3 Fe 4f 22 Fe 8j 3.08 .
3 Fe 4f 23 Fe 8j 2.59 .
3 Fe 4f 24 Fe 8j 4.77 .
3 Fe 4f 25 Fe 8j 3.08 .
3 Fe 4f 26 Fe 8j 3.08 .
3 Fe 4f 27 Fe 8j 4.77 .
3 Fe 4f 28 Fe 8j 2.59 .
4 Fe 4f 5 Fe 8i 4.49 .
4 Fe 4f 6 Fe 8i 4.32 .
4 Fe 4f 7 Fe 8i 4.10 .
4 Fe 4f 8 Fe 8i 2.43 .
4 Fe 4f 9 Fe 8i 4.49 .
4 Fe 4f 10 Fe 8i 4.32 .
4 Fe 4f 11 Fe 8i 4.10 .
4 Fe 4f 12 Fe 8i 2.43 .
4 Fe 4f 13 Fe 8i 3.77 .
4 Fe 4f 14 Fe 8i 2.62 .
4 Fe 4f 15 Fe 8i 4.05 .
4 Fe 4f 16 Fe 8i 4.51 .
4 Fe 4f 17 Fe 8i 3.77 .
4 Fe 4f 18 Fe 8i 2.62 .
4 Fe 4f 19 Fe 8i 4.05 .
4 Fe 4f 20 Fe 8i 4.51 .
4 Fe 4f 21 Fe 8j 3.08 .
4 Fe 4f 22 Fe 8j 3.08 .
4 Fe 4f 23 Fe 8j 4.77 .
4 Fe 4f 24 Fe 8j 2.59 .
4 Fe 4f 25 Fe 8j 3.08 .
4 Fe 4f 26 Fe 8j 3.08 .
4 Fe 4f 27 Fe 8j 2.59 .
4 Fe 4f 28 Fe 8j 4.77 .
5 Fe 8i 6 Fe 8i 2.32 .
5 Fe 8i 7 Fe 8i 5.28 .
5 Fe 8i 8 Fe 8i 6.30 .
5 Fe 8i 9 Fe 8i 4.70 .
5 Fe 8i 10 Fe 8i 4.24 .
5 Fe 8i 11 Fe 8i 2.81 .
5 Fe 8i 12 Fe 8i 2.81 .
5 Fe 8i 13 Fe 8i 2.65 .
5 Fe 8i 14 Fe 8i 2.59 .
5 Fe 8i 15 Fe 8i 4.11 .
5 Fe 8i 16 Fe 8i 4.65 .
5 Fe 8i 17 Fe 8i 4.28 .
5 Fe 8i 18 Fe 8i 4.98 .
5 Fe 8i 19 Fe 8i 4.19 .
5 Fe 8i 20 Fe 8i 2.58 .
5 Fe 8i 21 Fe 8j 2.66 .
5 Fe 8i 22 Fe 8j 4.15 .
5 Fe 8i 23 Fe 8j 2.65 .
5 Fe 8i 24 Fe 8j 4.13 .
5 Fe 8i 25 Fe 8j 4.15 .
5 Fe 8i 26 Fe 8j 2.66 .
5 Fe 8i 27 Fe 8j 4.13 .
5 Fe 8i 28 Fe 8j 2.65 .
6 Fe 8i 7 Fe 8i 6.30 .
6 Fe 8i 8 Fe 8i 5.28 .
6 Fe 8i 9 Fe 8i 4.24 .
6 Fe 8i 10 Fe 8i 4.70 .
6 Fe 8i 11 Fe 8i 2.81 .
6 Fe 8i 12 Fe 8i 2.81 .
6 Fe 8i 13 Fe 8i 2.59 .
6 Fe 8i 14 Fe 8i 2.65 .
6 Fe 8i 15 Fe 8i 4.65 .
6 Fe 8i 16 Fe 8i 4.11 .
6 Fe 8i 17 Fe 8i 4.98 .
6 Fe 8i 18 Fe 8i 4.28 .
6 Fe 8i 19 Fe 8i 2.58 .
6 Fe 8i 20 Fe 8i 4.19 .
6 Fe 8i 21 Fe 8j 4.15 .
6 Fe 8i 22 Fe 8j 2.66 .
6 Fe 8i 23 Fe 8j 4.13 .
6 Fe 8i 24 Fe 8j 2.65 .
6 Fe 8i 25 Fe 8j 2.66 .
6 Fe 8i 26 Fe 8j 4.15 .
6 Fe 8i 27 Fe 8j 2.65 .
6 Fe 8i 28 Fe 8j 4.13 .
7 Fe 8i 8 Fe 8i 2.32 .
7 Fe 8i 9 Fe 8i 2.81 .
7 Fe 8i 10 Fe 8i 2.81 .
7 Fe 8i 11 Fe 8i 4.24 .
7 Fe 8i 12 Fe 8i 4.70 .
7 Fe 8i 13 Fe 8i 4.11 .
7 Fe 8i 14 Fe 8i 4.65 .
7 Fe 8i 15 Fe 8i 2.65 .
7 Fe 8i 16 Fe 8i 2.59 .
7 Fe 8i 17 Fe 8i 2.58 .
7 Fe 8i 18 Fe 8i 4.19 .
7 Fe 8i 19 Fe 8i 4.98 .
7 Fe 8i 20 Fe 8i 4.28 .
7 Fe 8i 21 Fe 8j 2.65 .
7 Fe 8i 22 Fe 8j 4.13 .
7 Fe 8i 23 Fe 8j 2.66 .
7 Fe 8i 24 Fe 8j 4.15 .
7 Fe 8i 25 Fe 8j 4.13 .
7 Fe 8i 26 Fe 8j 2.65 .
7 Fe 8i 27 Fe 8j 4.15 .
7 Fe 8i 28 Fe 8j 2.66 .
8 Fe 8i 9 Fe 8i 2.81 .
8 Fe 8i 10 Fe 8i 2.81 .
8 Fe 8i 11 Fe 8i 4.70 .
8 Fe 8i 12 Fe 8i 4.24 .
8 Fe 8i 13 Fe 8i 4.65 .
8 Fe 8i 14 Fe 8i 4.11 .
8 Fe 8i 15 Fe 8i 2.59 .
8 Fe 8i 16 Fe 8i 2.65 .
8 Fe 8i 17 Fe 8i 4.19 .
8 Fe 8i 18 Fe 8i 2.58 .
8 Fe 8i 19 Fe 8i 4.28 .
8 Fe 8i 20 Fe 8i 4.98 .
8 Fe 8i 21 Fe 8j 4.13 .
8 Fe 8i 22 Fe 8j 2.65 .
8 Fe 8i 23 Fe 8j 4.15 .
8 Fe 8i 24 Fe 8j 2.66 .
8 Fe 8i 25 Fe 8j 2.65 .
8 Fe 8i 26 Fe 8j 4.13 .
8 Fe 8i 27 Fe 8j 2.66 .
8 Fe 8i 28 Fe 8j 4.15 .
9 Fe 8i 10 Fe 8i 2.32 .
9 Fe 8i 11 Fe 8i 5.28 .
9 Fe 8i 12 Fe 8i 6.30 .
9 Fe 8i 13 Fe 8i 4.28 .
9 Fe 8i 14 Fe 8i 4.98 .
9 Fe 8i 15 Fe 8i 4.19 .
9 Fe 8i 16 Fe 8i 2.58 .
9 Fe 8i 17 Fe 8i 2.65 .
9 Fe 8i 18 Fe 8i 2.59 .
9 Fe 8i 19 Fe 8i 4.11 .
9 Fe 8i 20 Fe 8i 4.65 .
9 Fe 8i 21 Fe 8j 4.15 .
9 Fe 8i 22 Fe 8j 2.66 .
9 Fe 8i 23 Fe 8j 2.65 .
9 Fe 8i 24 Fe 8j 4.13 .
9 Fe 8i 25 Fe 8j 2.66 .
9 Fe 8i 26 Fe 8j 4.15 .
9 Fe 8i 27 Fe 8j 4.13 .
9 Fe 8i 28 Fe 8j 2.65 .
10 Fe 8i 11 Fe 8i 6.30 .
10 Fe 8i 12 Fe 8i 5.28 .
10 Fe 8i 13 Fe 8i 4.98 .
10 Fe 8i 14 Fe 8i 4.28 .
10 Fe 8i 15 Fe 8i 2.58 .
10 Fe 8i 16 Fe 8i 4.19 .
10 Fe 8i 17 Fe 8i 2.59 .
10 Fe 8i 18 Fe 8i 2.65 .
10 Fe 8i 19 Fe 8i 4.65 .
10 Fe 8i 20 Fe 8i 4.11 .
10 Fe 8i 21 Fe 8j 2.66 .
10 Fe 8i 22 Fe 8j 4.15 .
10 Fe 8i 23 Fe 8j 4.13 .
10 Fe 8i 24 Fe 8j 2.65 .
10 Fe 8i 25 Fe 8j 4.15 .
10 Fe 8i 26 Fe 8j 2.66 .
10 Fe 8i 27 Fe 8j 2.65 .
10 Fe 8i 28 Fe 8j 4.13 .
11 Fe 8i 12 Fe 8i 2.32 .
11 Fe 8i 13 Fe 8i 2.58 .
11 Fe 8i 14 Fe 8i 4.19 .
11 Fe 8i 15 Fe 8i 4.98 .
11 Fe 8i 16 Fe 8i 4.28 .
11 Fe 8i 17 Fe 8i 4.11 .
11 Fe 8i 18 Fe 8i 4.65 .
11 Fe 8i 19 Fe 8i 2.65 .
11 Fe 8i 20 Fe 8i 2.59 .
11 Fe 8i 21 Fe 8j 4.13 .
11 Fe 8i 22 Fe 8j 2.65 .
11 Fe 8i 23 Fe 8j 2.66 .
11 Fe 8i 24 Fe 8j 4.15 .
11 Fe 8i 25 Fe 8j 2.65 .
11 Fe 8i 26 Fe 8j 4.13 .
11 Fe 8i 27 Fe 8j 4.15 .
11 Fe 8i 28 Fe 8j 2.66 .
12 Fe 8i 13 Fe 8i 4.19 .
12 Fe 8i 14 Fe 8i 2.58 .
12 Fe 8i 15 Fe 8i 4.28 .
12 Fe 8i 16 Fe 8i 4.98 .
12 Fe 8i 17 Fe 8i 4.65 .
12 Fe 8i 18 Fe 8i 4.11 .
12 Fe 8i 19 Fe 8i 2.59 .
12 Fe 8i 20 Fe 8i 2.65 .
12 Fe 8i 21 Fe 8j 2.65 .
12 Fe 8i 22 Fe 8j 4.13 .
12 Fe 8i 23 Fe 8j 4.15 .
12 Fe 8i 24 Fe 8j 2.66 .
12 Fe 8i 25 Fe 8j 4.13 .
12 Fe 8i 26 Fe 8j 2.65 .
12 Fe 8i 27 Fe 8j 2.66 .
12 Fe 8i 28 Fe 8j 4.15 .
13 Fe 8i 14 Fe 8i 3.99 .
13 Fe 8i 15 Fe 8i 6.16 .
13 Fe 8i 16 Fe 8i 4.89 .
13 Fe 8i 17 Fe 8i 2.41 .
13 Fe 8i 18 Fe 8i 3.18 .
13 Fe 8i 19 Fe 8i 4.03 .
13 Fe 8i 20 Fe 8i 4.03 .
13 Fe 8i 21 Fe 8j 4.31 .
13 Fe 8i 22 Fe 8j 2.43 .
13 Fe 8i 23 Fe 8j 2.50 .
13 Fe 8i 24 Fe 8j 5.12 .
13 Fe 8i 25 Fe 8j 2.43 .
13 Fe 8i 26 Fe 8j 4.31 .
13 Fe 8i 27 Fe 8j 5.12 .
13 Fe 8i 28 Fe 8j 2.50 .
14 Fe 8i 15 Fe 8i 4.89 .
14 Fe 8i 16 Fe 8i 6.16 .
14 Fe 8i 17 Fe 8i 3.18 .
14 Fe 8i 18 Fe 8i 2.41 .
14 Fe 8i 19 Fe 8i 4.03 .
14 Fe 8i 20 Fe 8i 4.03 .
14 Fe 8i 21 Fe 8j 2.43 .
14 Fe 8i 22 Fe 8j 4.31 .
14 Fe 8i 23 Fe 8j 5.12 .
14 Fe 8i 24 Fe 8j 2.50 .
14 Fe 8i 25 Fe 8j 4.31 .
14 Fe 8i 26 Fe 8j 2.43 .
14 Fe 8i 27 Fe 8j 2.50 .
14 Fe 8i 28 Fe 8j 5.12 .
15 Fe 8i 16 Fe 8i 3.99 .
15 Fe 8i 17 Fe 8i 4.03 .
15 Fe 8i 18 Fe 8i 4.03 .
15 Fe 8i 19 Fe 8i 3.18 .
15 Fe 8i 20 Fe 8i 2.41 .
15 Fe 8i 21 Fe 8j 2.50 .
15 Fe 8i 22 Fe 8j 5.12 .
15 Fe 8i 23 Fe 8j 4.31 .
15 Fe 8i 24 Fe 8j 2.43 .
15 Fe 8i 25 Fe 8j 5.12 .
15 Fe 8i 26 Fe 8j 2.50 .
15 Fe 8i 27 Fe 8j 2.43 .
15 Fe 8i 28 Fe 8j 4.31 .
16 Fe 8i 17 Fe 8i 4.03 .
16 Fe 8i 18 Fe 8i 4.03 .
16 Fe 8i 19 Fe 8i 2.41 .
16 Fe 8i 20 Fe 8i 3.18 .
16 Fe 8i 21 Fe 8j 5.12 .
16 Fe 8i 22 Fe 8j 2.50 .
16 Fe 8i 23 Fe 8j 2.43 .
16 Fe 8i 24 Fe 8j 4.31 .
16 Fe 8i 25 Fe 8j 2.50 .
16 Fe 8i 26 Fe 8j 5.12 .
16 Fe 8i 27 Fe 8j 4.31 .
16 Fe 8i 28 Fe 8j 2.43 .
17 Fe 8i 18 Fe 8i 3.99 .
17 Fe 8i 19 Fe 8i 6.16 .
17 Fe 8i 20 Fe 8i 4.89 .
17 Fe 8i 21 Fe 8j 2.43 .
17 Fe 8i 22 Fe 8j 4.31 .
17 Fe 8i 23 Fe 8j 2.50 .
17 Fe 8i 24 Fe 8j 5.12 .
17 Fe 8i 25 Fe 8j 4.31 .
17 Fe 8i 26 Fe 8j 2.43 .
17 Fe 8i 27 Fe 8j 5.12 .
17 Fe 8i 28 Fe 8j 2.50 .
18 Fe 8i 19 Fe 8i 4.89 .
18 Fe 8i 20 Fe 8i 6.16 .
18 Fe 8i 21 Fe 8j 4.31 .
18 Fe 8i 22 Fe 8j 2.43 .
18 Fe 8i 23 Fe 8j 5.12 .
18 Fe 8i 24 Fe 8j 2.50 .
18 Fe 8i 25 Fe 8j 2.43 .
18 Fe 8i 26 Fe 8j 4.31 .
18 Fe 8i 27 Fe 8j 2.50 .
18 Fe 8i 28 Fe 8j 5.12 .
19 Fe 8i 20 Fe 8i 3.99 .
19 Fe 8i 21 Fe 8j 5.12 .
19 Fe 8i 22 Fe 8j 2.50 .
19 Fe 8i 23 Fe 8j 4.31 .
19 Fe 8i 24 Fe 8j 2.43 .
19 Fe 8i 25 Fe 8j 2.50 .
19 Fe 8i 26 Fe 8j 5.12 .
19 Fe 8i 27 Fe 8j 2.43 .
19 Fe 8i 28 Fe 8j 4.31 .
20 Fe 8i 21 Fe 8j 2.50 .
20 Fe 8i 22 Fe 8j 5.12 .
20 Fe 8i 23 Fe 8j 2.43 .
20 Fe 8i 24 Fe 8j 4.31 .
20 Fe 8i 25 Fe 8j 5.12 .
20 Fe 8i 26 Fe 8j 2.50 .
20 Fe 8i 27 Fe 8j 4.31 .
20 Fe 8i 28 Fe 8j 2.43 .
21 Fe 8j 22 Fe 8j 5.25 .
21 Fe 8j 23 Fe 8j 4.91 .
21 Fe 8j 24 Fe 8j 4.91 .
21 Fe 8j 25 Fe 8j 5.71 .
21 Fe 8j 26 Fe 8j 2.25 .
21 Fe 8j 27 Fe 8j 4.35 .
21 Fe 8j 28 Fe 8j 4.35 .
22 Fe 8j 23 Fe 8j 4.91 .
22 Fe 8j 24 Fe 8j 4.91 .
22 Fe 8j 25 Fe 8j 2.25 .
22 Fe 8j 26 Fe 8j 5.71 .
22 Fe 8j 27 Fe 8j 4.35 .
22 Fe 8j 28 Fe 8j 4.35 .
23 Fe 8j 24 Fe 8j 5.25 .
23 Fe 8j 25 Fe 8j 4.35 .
23 Fe 8j 26 Fe 8j 4.35 .
23 Fe 8j 27 Fe 8j 5.71 .
23 Fe 8j 28 Fe 8j 2.25 .
24 Fe 8j 25 Fe 8j 4.35 .
24 Fe 8j 26 Fe 8j 4.35 .
24 Fe 8j 27 Fe 8j 2.25 .
24 Fe 8j 28 Fe 8j 5.71 .
25 Fe 8j 26 Fe 8j 5.25 .
25 Fe 8j 27 Fe 8j 4.91 .
25 Fe 8j 28 Fe 8j 4.91 .
26 Fe 8j 27 Fe 8j 4.91 .
26 Fe 8j 28 Fe 8j 4.91 .
27 Fe 8j 28 Fe 8j 5.25 .
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-1194030
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: