Material:

Zn13Fe

ID:

MMD-1165

Explore database:

Compounds with the same formula: Zn13Fe (2 entries found)
Compounds with the same elements: Zn-Fe (6 entries found)
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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

Zn13Fe

The number of formula units per unit cell

2

The total number of atoms per unit cell

28

The number of inequivalent sites per unit cell

6

Structure search

MP

Lattice parameters:

a (Å)

10.7992

b (Å)

7.6503

c (Å)

5.0661

α (deg.)

90.000

β (deg.)

100.777

γ (deg.)

90.000

Volume (Å3)

411.159

Density (g/cm3)

7.319

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-31.2 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Zn13Fe

2 entries found

Compounds with the same elements: Zn-Fe

6 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

1.22 μB/cell

Averaged magnetic moment

0.04 μB/atom

Magnetic polarization, Js = μ0Ms

0.03 T (= 23.9 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 Zn 2a 0.000000 0.000000 0.000000 -0.02 . .
2 Zn 2a 0.885425 0.500000 0.062135 -0.00 . .
3 Zn 4i 0.114575 0.500000 0.937865 -0.00 . .
4 Zn 4i 0.277253 0.500000 0.624454 -0.01 . .
5 Zn 4i 0.722747 0.500000 0.375546 -0.01 . .
6 Zn 4i 0.924224 0.289291 0.686002 -0.01 . .
7 Zn 4i 0.075776 0.289291 0.313998 -0.01 . .
8 Zn 4i 0.075776 0.710709 0.313998 -0.01 . .
9 Zn 4i 0.924224 0.710709 0.686002 -0.01 . .
10 Zn 4i 0.824379 0.180382 0.200370 -0.01 . .
11 Zn 8j 0.175621 0.180382 0.799630 -0.01 . .
12 Zn 8j 0.175621 0.819618 0.799630 -0.01 . .
13 Zn 8j 0.824379 0.819618 0.200370 -0.01 . .
14 Zn 8j 0.500000 0.500000 0.000000 -0.02 . .
15 Zn 8j 0.385425 0.000000 0.062135 -0.00 . .
16 Zn 8j 0.614575 0.000000 0.937865 -0.00 . .
17 Zn 8j 0.777253 0.000000 0.624454 -0.01 . .
18 Zn 8j 0.222747 0.000000 0.375546 -0.01 . .
19 Zn 8j 0.424224 0.789291 0.686002 -0.01 . .
20 Zn 8j 0.575776 0.789291 0.313998 -0.01 . .
21 Zn 8j 0.575776 0.210709 0.313998 -0.01 . .
22 Zn 8j 0.424224 0.210709 0.686002 -0.01 . .
23 Zn 8j 0.324379 0.680382 0.200370 -0.01 . .
24 Zn 8j 0.675621 0.680382 0.799630 -0.01 . .
25 Zn 8j 0.675621 0.319618 0.799630 -0.01 . .
26 Zn 8j 0.324379 0.319618 0.200370 -0.01 . .
27 Fe 2c 0.000000 0.000000 0.500000 0.76 . .
28 Fe 2c 0.500000 0.500000 0.500000 0.76 . .
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 Zn 2a 2 Zn 2a 4.05 .
1 Zn 2a 3 Zn 4i 4.05 .
1 Zn 2a 4 Zn 4i 5.42 .
1 Zn 2a 5 Zn 4i 5.42 .
1 Zn 2a 6 Zn 4i 2.76 .
1 Zn 2a 7 Zn 4i 2.76 .
1 Zn 2a 8 Zn 4i 2.76 .
1 Zn 2a 9 Zn 4i 2.76 .
1 Zn 2a 10 Zn 4i 2.69 .
1 Zn 2a 11 Zn 8j 2.69 .
1 Zn 2a 12 Zn 8j 2.69 .
1 Zn 2a 13 Zn 8j 2.69 .
1 Zn 2a 14 Zn 8j 6.62 .
1 Zn 2a 15 Zn 8j 4.12 .
1 Zn 2a 16 Zn 8j 4.12 .
1 Zn 2a 17 Zn 8j 2.77 .
1 Zn 2a 18 Zn 8j 2.77 .
1 Zn 2a 19 Zn 8j 5.37 .
1 Zn 2a 20 Zn 8j 5.37 .
1 Zn 2a 21 Zn 8j 5.37 .
1 Zn 2a 22 Zn 8j 5.37 .
1 Zn 2a 23 Zn 8j 4.24 .
1 Zn 2a 24 Zn 8j 4.24 .
1 Zn 2a 25 Zn 8j 4.24 .
1 Zn 2a 26 Zn 8j 4.24 .
1 Zn 2a 27 Fe 2c 2.53 .
1 Zn 2a 28 Fe 2c 6.71 .
2 Zn 2a 3 Zn 4i 2.67 .
2 Zn 2a 4 Zn 4i 4.64 .
2 Zn 2a 5 Zn 4i 2.58 .
2 Zn 2a 6 Zn 4i 2.59 .
2 Zn 2a 7 Zn 4i 2.73 .
2 Zn 2a 8 Zn 4i 2.73 .
2 Zn 2a 9 Zn 4i 2.59 .
2 Zn 2a 10 Zn 4i 2.66 .
2 Zn 2a 11 Zn 8j 4.37 .
2 Zn 2a 12 Zn 8j 4.37 .
2 Zn 2a 13 Zn 8j 2.66 .
2 Zn 2a 14 Zn 8j 4.12 .
2 Zn 2a 15 Zn 8j 6.62 .
2 Zn 2a 16 Zn 8j 4.78 .
2 Zn 2a 17 Zn 8j 4.47 .
2 Zn 2a 18 Zn 8j 5.32 .
2 Zn 2a 19 Zn 8j 5.46 .
2 Zn 2a 20 Zn 8j 4.39 .
2 Zn 2a 21 Zn 8j 4.39 .
2 Zn 2a 22 Zn 8j 5.46 .
2 Zn 2a 23 Zn 8j 4.86 .
2 Zn 2a 24 Zn 8j 2.77 .
2 Zn 2a 25 Zn 8j 2.77 .
2 Zn 2a 26 Zn 8j 4.86 .
2 Zn 2a 27 Fe 2c 4.48 .
2 Zn 2a 28 Fe 2c 4.58 .
3 Zn 4i 4 Zn 4i 2.58 .
3 Zn 4i 5 Zn 4i 4.64 .
3 Zn 4i 6 Zn 4i 2.73 .
3 Zn 4i 7 Zn 4i 2.59 .
3 Zn 4i 8 Zn 4i 2.59 .
3 Zn 4i 9 Zn 4i 2.73 .
3 Zn 4i 10 Zn 4i 4.37 .
3 Zn 4i 11 Zn 8j 2.66 .
3 Zn 4i 12 Zn 8j 2.66 .
3 Zn 4i 13 Zn 8j 4.37 .
3 Zn 4i 14 Zn 8j 4.12 .
3 Zn 4i 15 Zn 8j 4.78 .
3 Zn 4i 16 Zn 8j 6.62 .
3 Zn 4i 17 Zn 8j 5.32 .
3 Zn 4i 18 Zn 8j 4.47 .
3 Zn 4i 19 Zn 8j 4.39 .
3 Zn 4i 20 Zn 8j 5.46 .
3 Zn 4i 21 Zn 8j 5.46 .
3 Zn 4i 22 Zn 8j 4.39 .
3 Zn 4i 23 Zn 8j 2.77 .
3 Zn 4i 24 Zn 8j 4.86 .
3 Zn 4i 25 Zn 8j 4.86 .
3 Zn 4i 26 Zn 8j 2.77 .
3 Zn 4i 27 Fe 2c 4.48 .
3 Zn 4i 28 Fe 2c 4.58 .
4 Zn 4i 5 Zn 4i 5.20 .
4 Zn 4i 6 Zn 4i 4.20 .
4 Zn 4i 7 Zn 4i 2.92 .
4 Zn 4i 8 Zn 4i 2.92 .
4 Zn 4i 9 Zn 4i 4.20 .
4 Zn 4i 10 Zn 4i 5.53 .
4 Zn 4i 11 Zn 8j 2.89 .
4 Zn 4i 12 Zn 8j 2.89 .
4 Zn 4i 13 Zn 8j 5.53 .
4 Zn 4i 14 Zn 8j 2.77 .
4 Zn 4i 15 Zn 8j 4.47 .
4 Zn 4i 16 Zn 8j 5.32 .
4 Zn 4i 17 Zn 8j 6.62 .
4 Zn 4i 18 Zn 8j 4.04 .
4 Zn 4i 19 Zn 8j 2.71 .
4 Zn 4i 20 Zn 8j 4.43 .
4 Zn 4i 21 Zn 8j 4.43 .
4 Zn 4i 22 Zn 8j 2.71 .
4 Zn 4i 23 Zn 8j 2.68 .
4 Zn 4i 24 Zn 8j 4.45 .
4 Zn 4i 25 Zn 8j 4.45 .
4 Zn 4i 26 Zn 8j 2.68 .
4 Zn 4i 27 Fe 2c 4.83 .
4 Zn 4i 28 Fe 2c 2.60 .
5 Zn 4i 6 Zn 4i 2.92 .
5 Zn 4i 7 Zn 4i 4.20 .
5 Zn 4i 8 Zn 4i 4.20 .
5 Zn 4i 9 Zn 4i 2.92 .
5 Zn 4i 10 Zn 4i 2.89 .
5 Zn 4i 11 Zn 8j 5.53 .
5 Zn 4i 12 Zn 8j 5.53 .
5 Zn 4i 13 Zn 8j 2.89 .
5 Zn 4i 14 Zn 8j 2.77 .
5 Zn 4i 15 Zn 8j 5.32 .
5 Zn 4i 16 Zn 8j 4.47 .
5 Zn 4i 17 Zn 8j 4.04 .
5 Zn 4i 18 Zn 8j 6.62 .
5 Zn 4i 19 Zn 8j 4.43 .
5 Zn 4i 20 Zn 8j 2.71 .
5 Zn 4i 21 Zn 8j 2.71 .
5 Zn 4i 22 Zn 8j 4.43 .
5 Zn 4i 23 Zn 8j 4.45 .
5 Zn 4i 24 Zn 8j 2.68 .
5 Zn 4i 25 Zn 8j 2.68 .
5 Zn 4i 26 Zn 8j 4.45 .
5 Zn 4i 27 Fe 2c 4.83 .
5 Zn 4i 28 Fe 2c 2.60 .
6 Zn 4i 7 Zn 4i 2.72 .
6 Zn 4i 8 Zn 4i 4.22 .
6 Zn 4i 9 Zn 4i 3.22 .
6 Zn 4i 10 Zn 4i 2.63 .
6 Zn 4i 11 Zn 8j 2.79 .
6 Zn 4i 12 Zn 8j 4.48 .
6 Zn 4i 13 Zn 8j 4.37 .
6 Zn 4i 14 Zn 8j 5.37 .
6 Zn 4i 15 Zn 8j 5.46 .
6 Zn 4i 16 Zn 8j 4.39 .
6 Zn 4i 17 Zn 8j 2.71 .
6 Zn 4i 18 Zn 8j 4.43 .
6 Zn 4i 19 Zn 8j 6.62 .
6 Zn 4i 20 Zn 8j 5.45 .
6 Zn 4i 21 Zn 8j 3.93 .
6 Zn 4i 22 Zn 8j 5.43 .
6 Zn 4i 23 Zn 8j 5.50 .
6 Zn 4i 24 Zn 8j 4.13 .
6 Zn 4i 25 Zn 8j 2.86 .
6 Zn 4i 26 Zn 8j 4.62 .
6 Zn 4i 27 Fe 2c 2.60 .
6 Zn 4i 28 Fe 2c 4.78 .
7 Zn 4i 8 Zn 4i 3.22 .
7 Zn 4i 9 Zn 4i 4.22 .
7 Zn 4i 10 Zn 4i 2.79 .
7 Zn 4i 11 Zn 8j 2.63 .
7 Zn 4i 12 Zn 8j 4.37 .
7 Zn 4i 13 Zn 8j 4.48 .
7 Zn 4i 14 Zn 8j 5.37 .
7 Zn 4i 15 Zn 8j 4.39 .
7 Zn 4i 16 Zn 8j 5.46 .
7 Zn 4i 17 Zn 8j 4.43 .
7 Zn 4i 18 Zn 8j 2.71 .
7 Zn 4i 19 Zn 8j 5.45 .
7 Zn 4i 20 Zn 8j 6.62 .
7 Zn 4i 21 Zn 8j 5.43 .
7 Zn 4i 22 Zn 8j 3.93 .
7 Zn 4i 23 Zn 8j 4.13 .
7 Zn 4i 24 Zn 8j 5.50 .
7 Zn 4i 25 Zn 8j 4.62 .
7 Zn 4i 26 Zn 8j 2.86 .
7 Zn 4i 27 Fe 2c 2.60 .
7 Zn 4i 28 Fe 2c 4.78 .
8 Zn 4i 9 Zn 4i 2.72 .
8 Zn 4i 10 Zn 4i 4.48 .
8 Zn 4i 11 Zn 8j 4.37 .
8 Zn 4i 12 Zn 8j 2.63 .
8 Zn 4i 13 Zn 8j 2.79 .
8 Zn 4i 14 Zn 8j 5.37 .
8 Zn 4i 15 Zn 8j 4.39 .
8 Zn 4i 16 Zn 8j 5.46 .
8 Zn 4i 17 Zn 8j 4.43 .
8 Zn 4i 18 Zn 8j 2.71 .
8 Zn 4i 19 Zn 8j 3.93 .
8 Zn 4i 20 Zn 8j 5.43 .
8 Zn 4i 21 Zn 8j 6.62 .
8 Zn 4i 22 Zn 8j 5.45 .
8 Zn 4i 23 Zn 8j 2.86 .
8 Zn 4i 24 Zn 8j 4.62 .
8 Zn 4i 25 Zn 8j 5.50 .
8 Zn 4i 26 Zn 8j 4.13 .
8 Zn 4i 27 Fe 2c 2.60 .
8 Zn 4i 28 Fe 2c 4.78 .
9 Zn 4i 10 Zn 4i 4.37 .
9 Zn 4i 11 Zn 8j 4.48 .
9 Zn 4i 12 Zn 8j 2.79 .
9 Zn 4i 13 Zn 8j 2.63 .
9 Zn 4i 14 Zn 8j 5.37 .
9 Zn 4i 15 Zn 8j 5.46 .
9 Zn 4i 16 Zn 8j 4.39 .
9 Zn 4i 17 Zn 8j 2.71 .
9 Zn 4i 18 Zn 8j 4.43 .
9 Zn 4i 19 Zn 8j 5.43 .
9 Zn 4i 20 Zn 8j 3.93 .
9 Zn 4i 21 Zn 8j 5.45 .
9 Zn 4i 22 Zn 8j 6.62 .
9 Zn 4i 23 Zn 8j 4.62 .
9 Zn 4i 24 Zn 8j 2.86 .
9 Zn 4i 25 Zn 8j 4.13 .
9 Zn 4i 26 Zn 8j 5.50 .
9 Zn 4i 27 Fe 2c 2.60 .
9 Zn 4i 28 Fe 2c 4.78 .
10 Zn 4i 11 Zn 8j 4.39 .
10 Zn 4i 12 Zn 8j 5.19 .
10 Zn 4i 13 Zn 8j 2.76 .
10 Zn 4i 14 Zn 8j 4.24 .
10 Zn 4i 15 Zn 8j 4.86 .
10 Zn 4i 16 Zn 8j 2.77 .
10 Zn 4i 17 Zn 8j 2.68 .
10 Zn 4i 18 Zn 8j 4.45 .
10 Zn 4i 19 Zn 8j 5.50 .
10 Zn 4i 20 Zn 8j 4.13 .
10 Zn 4i 21 Zn 8j 2.86 .
10 Zn 4i 22 Zn 8j 4.62 .
10 Zn 4i 23 Zn 8j 6.62 .
10 Zn 4i 24 Zn 8j 4.48 .
10 Zn 4i 25 Zn 8j 2.57 .
10 Zn 4i 26 Zn 8j 5.50 .
10 Zn 4i 27 Fe 2c 2.59 .
10 Zn 4i 28 Fe 2c 4.75 .
11 Zn 8j 12 Zn 8j 2.76 .
11 Zn 8j 13 Zn 8j 5.19 .
11 Zn 8j 14 Zn 8j 4.24 .
11 Zn 8j 15 Zn 8j 2.77 .
11 Zn 8j 16 Zn 8j 4.86 .
11 Zn 8j 17 Zn 8j 4.45 .
11 Zn 8j 18 Zn 8j 2.68 .
11 Zn 8j 19 Zn 8j 4.13 .
11 Zn 8j 20 Zn 8j 5.50 .
11 Zn 8j 21 Zn 8j 4.62 .
11 Zn 8j 22 Zn 8j 2.86 .
11 Zn 8j 23 Zn 8j 4.48 .
11 Zn 8j 24 Zn 8j 6.62 .
11 Zn 8j 25 Zn 8j 5.50 .
11 Zn 8j 26 Zn 8j 2.57 .
11 Zn 8j 27 Fe 2c 2.59 .
11 Zn 8j 28 Fe 2c 4.75 .
12 Zn 8j 13 Zn 8j 4.39 .
12 Zn 8j 14 Zn 8j 4.24 .
12 Zn 8j 15 Zn 8j 2.77 .
12 Zn 8j 16 Zn 8j 4.86 .
12 Zn 8j 17 Zn 8j 4.45 .
12 Zn 8j 18 Zn 8j 2.68 .
12 Zn 8j 19 Zn 8j 2.86 .
12 Zn 8j 20 Zn 8j 4.62 .
12 Zn 8j 21 Zn 8j 5.50 .
12 Zn 8j 22 Zn 8j 4.13 .
12 Zn 8j 23 Zn 8j 2.57 .
12 Zn 8j 24 Zn 8j 5.50 .
12 Zn 8j 25 Zn 8j 6.62 .
12 Zn 8j 26 Zn 8j 4.48 .
12 Zn 8j 27 Fe 2c 2.59 .
12 Zn 8j 28 Fe 2c 4.75 .
13 Zn 8j 14 Zn 8j 4.24 .
13 Zn 8j 15 Zn 8j 4.86 .
13 Zn 8j 16 Zn 8j 2.77 .
13 Zn 8j 17 Zn 8j 2.68 .
13 Zn 8j 18 Zn 8j 4.45 .
13 Zn 8j 19 Zn 8j 4.62 .
13 Zn 8j 20 Zn 8j 2.86 .
13 Zn 8j 21 Zn 8j 4.13 .
13 Zn 8j 22 Zn 8j 5.50 .
13 Zn 8j 23 Zn 8j 5.50 .
13 Zn 8j 24 Zn 8j 2.57 .
13 Zn 8j 25 Zn 8j 4.48 .
13 Zn 8j 26 Zn 8j 6.62 .
13 Zn 8j 27 Fe 2c 2.59 .
13 Zn 8j 28 Fe 2c 4.75 .
14 Zn 8j 15 Zn 8j 4.05 .
14 Zn 8j 16 Zn 8j 4.05 .
14 Zn 8j 17 Zn 8j 5.42 .
14 Zn 8j 18 Zn 8j 5.42 .
14 Zn 8j 19 Zn 8j 2.76 .
14 Zn 8j 20 Zn 8j 2.76 .
14 Zn 8j 21 Zn 8j 2.76 .
14 Zn 8j 22 Zn 8j 2.76 .
14 Zn 8j 23 Zn 8j 2.69 .
14 Zn 8j 24 Zn 8j 2.69 .
14 Zn 8j 25 Zn 8j 2.69 .
14 Zn 8j 26 Zn 8j 2.69 .
14 Zn 8j 27 Fe 2c 6.71 .
14 Zn 8j 28 Fe 2c 2.53 .
15 Zn 8j 16 Zn 8j 2.67 .
15 Zn 8j 17 Zn 8j 4.64 .
15 Zn 8j 18 Zn 8j 2.58 .
15 Zn 8j 19 Zn 8j 2.59 .
15 Zn 8j 20 Zn 8j 2.73 .
15 Zn 8j 21 Zn 8j 2.73 .
15 Zn 8j 22 Zn 8j 2.59 .
15 Zn 8j 23 Zn 8j 2.66 .
15 Zn 8j 24 Zn 8j 4.37 .
15 Zn 8j 25 Zn 8j 4.37 .
15 Zn 8j 26 Zn 8j 2.66 .
15 Zn 8j 27 Fe 2c 4.58 .
15 Zn 8j 28 Fe 2c 4.48 .
16 Zn 8j 17 Zn 8j 2.58 .
16 Zn 8j 18 Zn 8j 4.64 .
16 Zn 8j 19 Zn 8j 2.73 .
16 Zn 8j 20 Zn 8j 2.59 .
16 Zn 8j 21 Zn 8j 2.59 .
16 Zn 8j 22 Zn 8j 2.73 .
16 Zn 8j 23 Zn 8j 4.37 .
16 Zn 8j 24 Zn 8j 2.66 .
16 Zn 8j 25 Zn 8j 2.66 .
16 Zn 8j 26 Zn 8j 4.37 .
16 Zn 8j 27 Fe 2c 4.58 .
16 Zn 8j 28 Fe 2c 4.48 .
17 Zn 8j 18 Zn 8j 5.20 .
17 Zn 8j 19 Zn 8j 4.20 .
17 Zn 8j 20 Zn 8j 2.92 .
17 Zn 8j 21 Zn 8j 2.92 .
17 Zn 8j 22 Zn 8j 4.20 .
17 Zn 8j 23 Zn 8j 5.53 .
17 Zn 8j 24 Zn 8j 2.89 .
17 Zn 8j 25 Zn 8j 2.89 .
17 Zn 8j 26 Zn 8j 5.53 .
17 Zn 8j 27 Fe 2c 2.60 .
17 Zn 8j 28 Fe 2c 4.83 .
18 Zn 8j 19 Zn 8j 2.92 .
18 Zn 8j 20 Zn 8j 4.20 .
18 Zn 8j 21 Zn 8j 4.20 .
18 Zn 8j 22 Zn 8j 2.92 .
18 Zn 8j 23 Zn 8j 2.89 .
18 Zn 8j 24 Zn 8j 5.53 .
18 Zn 8j 25 Zn 8j 5.53 .
18 Zn 8j 26 Zn 8j 2.89 .
18 Zn 8j 27 Fe 2c 2.60 .
18 Zn 8j 28 Fe 2c 4.83 .
19 Zn 8j 20 Zn 8j 2.72 .
19 Zn 8j 21 Zn 8j 4.22 .
19 Zn 8j 22 Zn 8j 3.22 .
19 Zn 8j 23 Zn 8j 2.63 .
19 Zn 8j 24 Zn 8j 2.79 .
19 Zn 8j 25 Zn 8j 4.48 .
19 Zn 8j 26 Zn 8j 4.37 .
19 Zn 8j 27 Fe 2c 4.78 .
19 Zn 8j 28 Fe 2c 2.60 .
20 Zn 8j 21 Zn 8j 3.22 .
20 Zn 8j 22 Zn 8j 4.22 .
20 Zn 8j 23 Zn 8j 2.79 .
20 Zn 8j 24 Zn 8j 2.63 .
20 Zn 8j 25 Zn 8j 4.37 .
20 Zn 8j 26 Zn 8j 4.48 .
20 Zn 8j 27 Fe 2c 4.78 .
20 Zn 8j 28 Fe 2c 2.60 .
21 Zn 8j 22 Zn 8j 2.72 .
21 Zn 8j 23 Zn 8j 4.48 .
21 Zn 8j 24 Zn 8j 4.37 .
21 Zn 8j 25 Zn 8j 2.63 .
21 Zn 8j 26 Zn 8j 2.79 .
21 Zn 8j 27 Fe 2c 4.78 .
21 Zn 8j 28 Fe 2c 2.60 .
22 Zn 8j 23 Zn 8j 4.37 .
22 Zn 8j 24 Zn 8j 4.48 .
22 Zn 8j 25 Zn 8j 2.79 .
22 Zn 8j 26 Zn 8j 2.63 .
22 Zn 8j 27 Fe 2c 4.78 .
22 Zn 8j 28 Fe 2c 2.60 .
23 Zn 8j 24 Zn 8j 4.39 .
23 Zn 8j 25 Zn 8j 5.19 .
23 Zn 8j 26 Zn 8j 2.76 .
23 Zn 8j 27 Fe 2c 4.75 .
23 Zn 8j 28 Fe 2c 2.59 .
24 Zn 8j 25 Zn 8j 2.76 .
24 Zn 8j 26 Zn 8j 5.19 .
24 Zn 8j 27 Fe 2c 4.75 .
24 Zn 8j 28 Fe 2c 2.59 .
25 Zn 8j 26 Zn 8j 4.39 .
25 Zn 8j 27 Fe 2c 4.75 .
25 Zn 8j 28 Fe 2c 2.59 .
26 Zn 8j 27 Fe 2c 4.75 .
26 Zn 8j 28 Fe 2c 2.59 .
27 Fe 2c 28 Fe 2c 6.62 .
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-1722
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