Material:

Zn13Fe

ID:

MMD-1111

Explore database:

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

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)

10.7346

b (Å)

7.5861

c (Å)

5.2629

α (deg.)

90.000

β (deg.)

102.313

γ (deg.)

90.000

Volume (Å3)

418.719

Density (g/cm3)

7.187

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

74.1 meV/atom

Formation energy above hull

105.3 meV/atom

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

4.02 μB/cell

Averaged magnetic moment

0.14 μB/atom

Magnetic polarization, Js = μ0Ms

0.11 T (= 87.5 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 8j 0.085673 0.293897 0.306311 -0.01 . .
2 Zn 8j 0.085673 0.706103 0.306311 -0.01 . .
3 Zn 8j 0.914327 0.706103 0.693689 -0.01 . .
4 Zn 8j 0.914327 0.293897 0.693689 -0.01 . .
5 Zn 8j 0.727005 0.500000 0.359896 -0.01 . .
6 Zn 8j 0.272995 0.500000 0.640104 -0.01 . .
7 Zn 8j 0.169965 0.178947 0.815386 -0.01 . .
8 Zn 8j 0.169965 0.821053 0.815386 -0.01 . .
9 Zn 4i 0.830035 0.821053 0.184614 -0.01 . .
10 Zn 4i 0.830035 0.178947 0.184614 -0.01 . .
11 Zn 4i 0.107945 0.500000 0.921446 0.00 . .
12 Zn 4i 0.892055 0.500000 0.078554 0.00 . .
13 Zn 8j 0.000000 0.000000 0.500000 -0.03 . .
14 Zn 8j 0.585673 0.793897 0.306311 -0.01 . .
15 Zn 8j 0.585673 0.206103 0.306311 -0.01 . .
16 Zn 8j 0.414327 0.206103 0.693689 -0.01 . .
17 Zn 8j 0.414327 0.793897 0.693689 -0.01 . .
18 Zn 8j 0.227005 0.000000 0.359896 -0.01 . .
19 Zn 8j 0.772995 0.000000 0.640104 -0.01 . .
20 Zn 8j 0.669965 0.678947 0.815386 -0.01 . .
21 Zn 4i 0.669965 0.321053 0.815386 -0.01 . .
22 Zn 4i 0.330035 0.321053 0.184614 -0.01 . .
23 Zn 4i 0.330035 0.678947 0.184614 -0.01 . .
24 Zn 4i 0.607945 0.000000 0.921446 0.00 . .
25 Zn 2c 0.392055 0.000000 0.078554 0.00 . .
26 Zn 2c 0.500000 0.500000 0.500000 -0.03 . .
27 Fe 2a 0.000000 0.000000 0.000000 2.15 . .
28 Fe 2a 0.500000 0.500000 0.000000 2.15 . .
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 8j 2 Zn 8j 3.13 .
1 Zn 8j 3 Zn 8j 4.35 .
1 Zn 8j 4 Zn 8j 3.02 .
1 Zn 8j 5 Zn 8j 4.22 .
1 Zn 8j 6 Zn 8j 2.84 .
1 Zn 8j 7 Zn 8j 2.78 .
1 Zn 8j 8 Zn 8j 4.45 .
1 Zn 8j 9 Zn 4i 4.48 .
1 Zn 8j 10 Zn 4i 2.82 .
1 Zn 8j 11 Zn 4i 2.61 .
1 Zn 8j 12 Zn 4i 2.67 .
1 Zn 8j 13 Zn 8j 2.69 .
1 Zn 8j 14 Zn 8j 6.57 .
1 Zn 8j 15 Zn 8j 5.41 .
1 Zn 8j 16 Zn 8j 3.74 .
1 Zn 8j 17 Zn 8j 5.28 .
1 Zn 8j 18 Zn 8j 2.68 .
1 Zn 8j 19 Zn 8j 4.67 .
1 Zn 8j 20 Zn 8j 5.50 .
1 Zn 8j 21 Zn 4i 4.66 .
1 Zn 8j 22 Zn 4i 2.84 .
1 Zn 8j 23 Zn 4i 4.07 .
1 Zn 8j 24 Zn 4i 5.56 .
1 Zn 8j 25 Zn 2c 4.35 .
1 Zn 8j 26 Zn 2c 4.62 .
1 Zn 8j 27 Fe 2a 2.79 .
1 Zn 8j 28 Fe 2a 5.28 .
2 Zn 8j 3 Zn 8j 3.02 .
2 Zn 8j 4 Zn 8j 4.35 .
2 Zn 8j 5 Zn 8j 4.22 .
2 Zn 8j 6 Zn 8j 2.84 .
2 Zn 8j 7 Zn 8j 4.45 .
2 Zn 8j 8 Zn 8j 2.78 .
2 Zn 8j 9 Zn 4i 2.82 .
2 Zn 8j 10 Zn 4i 4.48 .
2 Zn 8j 11 Zn 4i 2.61 .
2 Zn 8j 12 Zn 4i 2.67 .
2 Zn 8j 13 Zn 8j 2.69 .
2 Zn 8j 14 Zn 8j 5.41 .
2 Zn 8j 15 Zn 8j 6.57 .
2 Zn 8j 16 Zn 8j 5.28 .
2 Zn 8j 17 Zn 8j 3.74 .
2 Zn 8j 18 Zn 8j 2.68 .
2 Zn 8j 19 Zn 8j 4.67 .
2 Zn 8j 20 Zn 8j 4.66 .
2 Zn 8j 21 Zn 4i 5.50 .
2 Zn 8j 22 Zn 4i 4.07 .
2 Zn 8j 23 Zn 4i 2.84 .
2 Zn 8j 24 Zn 4i 5.56 .
2 Zn 8j 25 Zn 2c 4.35 .
2 Zn 8j 26 Zn 2c 4.62 .
2 Zn 8j 27 Fe 2a 2.79 .
2 Zn 8j 28 Fe 2a 5.28 .
3 Zn 8j 4 Zn 8j 3.13 .
3 Zn 8j 5 Zn 8j 2.84 .
3 Zn 8j 6 Zn 8j 4.22 .
3 Zn 8j 7 Zn 8j 4.48 .
3 Zn 8j 8 Zn 8j 2.82 .
3 Zn 8j 9 Zn 4i 2.78 .
3 Zn 8j 10 Zn 4i 4.45 .
3 Zn 8j 11 Zn 4i 2.67 .
3 Zn 8j 12 Zn 4i 2.61 .
3 Zn 8j 13 Zn 8j 2.69 .
3 Zn 8j 14 Zn 8j 3.74 .
3 Zn 8j 15 Zn 8j 5.28 .
3 Zn 8j 16 Zn 8j 6.57 .
3 Zn 8j 17 Zn 8j 5.41 .
3 Zn 8j 18 Zn 8j 4.67 .
3 Zn 8j 19 Zn 8j 2.68 .
3 Zn 8j 20 Zn 8j 2.84 .
3 Zn 8j 21 Zn 4i 4.07 .
3 Zn 8j 22 Zn 4i 5.50 .
3 Zn 8j 23 Zn 4i 4.66 .
3 Zn 8j 24 Zn 4i 4.35 .
3 Zn 8j 25 Zn 2c 5.56 .
3 Zn 8j 26 Zn 2c 4.62 .
3 Zn 8j 27 Fe 2a 2.79 .
3 Zn 8j 28 Fe 2a 5.28 .
4 Zn 8j 5 Zn 8j 2.84 .
4 Zn 8j 6 Zn 8j 4.22 .
4 Zn 8j 7 Zn 8j 2.82 .
4 Zn 8j 8 Zn 8j 4.48 .
4 Zn 8j 9 Zn 4i 4.45 .
4 Zn 8j 10 Zn 4i 2.78 .
4 Zn 8j 11 Zn 4i 2.67 .
4 Zn 8j 12 Zn 4i 2.61 .
4 Zn 8j 13 Zn 8j 2.69 .
4 Zn 8j 14 Zn 8j 5.28 .
4 Zn 8j 15 Zn 8j 3.74 .
4 Zn 8j 16 Zn 8j 5.41 .
4 Zn 8j 17 Zn 8j 6.57 .
4 Zn 8j 18 Zn 8j 4.67 .
4 Zn 8j 19 Zn 8j 2.68 .
4 Zn 8j 20 Zn 8j 4.07 .
4 Zn 8j 21 Zn 4i 2.84 .
4 Zn 8j 22 Zn 4i 4.66 .
4 Zn 8j 23 Zn 4i 5.50 .
4 Zn 8j 24 Zn 4i 4.35 .
4 Zn 8j 25 Zn 2c 5.56 .
4 Zn 8j 26 Zn 2c 4.62 .
4 Zn 8j 27 Fe 2a 2.79 .
4 Zn 8j 28 Fe 2a 5.28 .
5 Zn 8j 6 Zn 8j 5.38 .
5 Zn 8j 7 Zn 8j 5.42 .
5 Zn 8j 8 Zn 8j 5.42 .
5 Zn 8j 9 Zn 4i 2.91 .
5 Zn 8j 10 Zn 4i 2.91 .
5 Zn 8j 11 Zn 4i 4.51 .
5 Zn 8j 12 Zn 4i 2.54 .
5 Zn 8j 13 Zn 8j 4.75 .
5 Zn 8j 14 Zn 8j 2.68 .
5 Zn 8j 15 Zn 8j 2.68 .
5 Zn 8j 16 Zn 8j 4.67 .
5 Zn 8j 17 Zn 8j 4.67 .
5 Zn 8j 18 Zn 8j 6.57 .
5 Zn 8j 19 Zn 8j 4.06 .
5 Zn 8j 20 Zn 8j 2.93 .
5 Zn 8j 21 Zn 4i 2.93 .
5 Zn 8j 22 Zn 4i 4.38 .
5 Zn 8j 23 Zn 4i 4.38 .
5 Zn 8j 24 Zn 4i 4.48 .
5 Zn 8j 25 Zn 2c 5.22 .
5 Zn 8j 26 Zn 2c 2.69 .
5 Zn 8j 27 Fe 2a 5.38 .
5 Zn 8j 28 Fe 2a 2.75 .
6 Zn 8j 7 Zn 8j 2.91 .
6 Zn 8j 8 Zn 8j 2.91 .
6 Zn 8j 9 Zn 4i 5.42 .
6 Zn 8j 10 Zn 4i 5.42 .
6 Zn 8j 11 Zn 4i 2.54 .
6 Zn 8j 12 Zn 4i 4.51 .
6 Zn 8j 13 Zn 8j 4.75 .
6 Zn 8j 14 Zn 8j 4.67 .
6 Zn 8j 15 Zn 8j 4.67 .
6 Zn 8j 16 Zn 8j 2.68 .
6 Zn 8j 17 Zn 8j 2.68 .
6 Zn 8j 18 Zn 8j 4.06 .
6 Zn 8j 19 Zn 8j 6.57 .
6 Zn 8j 20 Zn 8j 4.38 .
6 Zn 8j 21 Zn 4i 4.38 .
6 Zn 8j 22 Zn 4i 2.93 .
6 Zn 8j 23 Zn 4i 2.93 .
6 Zn 8j 24 Zn 4i 5.22 .
6 Zn 8j 25 Zn 2c 4.48 .
6 Zn 8j 26 Zn 2c 2.69 .
6 Zn 8j 27 Fe 2a 5.38 .
6 Zn 8j 28 Fe 2a 2.75 .
7 Zn 8j 8 Zn 8j 2.72 .
7 Zn 8j 9 Zn 4i 5.15 .
7 Zn 8j 10 Zn 4i 4.38 .
7 Zn 8j 11 Zn 4i 2.62 .
7 Zn 8j 12 Zn 4i 4.30 .
7 Zn 8j 13 Zn 8j 2.58 .
7 Zn 8j 14 Zn 8j 5.50 .
7 Zn 8j 15 Zn 8j 4.66 .
7 Zn 8j 16 Zn 8j 2.84 .
7 Zn 8j 17 Zn 8j 4.07 .
7 Zn 8j 18 Zn 8j 2.93 .
7 Zn 8j 19 Zn 8j 4.38 .
7 Zn 8j 20 Zn 8j 6.57 .
7 Zn 8j 21 Zn 4i 5.47 .
7 Zn 8j 22 Zn 4i 2.54 .
7 Zn 8j 23 Zn 4i 4.44 .
7 Zn 8j 24 Zn 4i 4.81 .
7 Zn 8j 25 Zn 2c 2.83 .
7 Zn 8j 26 Zn 2c 4.87 .
7 Zn 8j 27 Fe 2a 2.62 .
7 Zn 8j 28 Fe 2a 4.24 .
8 Zn 8j 9 Zn 4i 4.38 .
8 Zn 8j 10 Zn 4i 5.15 .
8 Zn 8j 11 Zn 4i 2.62 .
8 Zn 8j 12 Zn 4i 4.30 .
8 Zn 8j 13 Zn 8j 2.58 .
8 Zn 8j 14 Zn 8j 4.66 .
8 Zn 8j 15 Zn 8j 5.50 .
8 Zn 8j 16 Zn 8j 4.07 .
8 Zn 8j 17 Zn 8j 2.84 .
8 Zn 8j 18 Zn 8j 2.93 .
8 Zn 8j 19 Zn 8j 4.38 .
8 Zn 8j 20 Zn 8j 5.47 .
8 Zn 8j 21 Zn 4i 6.57 .
8 Zn 8j 22 Zn 4i 4.44 .
8 Zn 8j 23 Zn 4i 2.54 .
8 Zn 8j 24 Zn 4i 4.81 .
8 Zn 8j 25 Zn 2c 2.83 .
8 Zn 8j 26 Zn 2c 4.87 .
8 Zn 8j 27 Fe 2a 2.62 .
8 Zn 8j 28 Fe 2a 4.24 .
9 Zn 4i 10 Zn 4i 2.72 .
9 Zn 4i 11 Zn 4i 4.30 .
9 Zn 4i 12 Zn 4i 2.62 .
9 Zn 4i 13 Zn 8j 2.58 .
9 Zn 4i 14 Zn 8j 2.84 .
9 Zn 4i 15 Zn 8j 4.07 .
9 Zn 4i 16 Zn 8j 5.50 .
9 Zn 4i 17 Zn 8j 4.66 .
9 Zn 4i 18 Zn 8j 4.38 .
9 Zn 4i 19 Zn 8j 2.93 .
9 Zn 4i 20 Zn 8j 2.54 .
9 Zn 4i 21 Zn 4i 4.44 .
9 Zn 4i 22 Zn 4i 6.57 .
9 Zn 4i 23 Zn 4i 5.47 .
9 Zn 4i 24 Zn 4i 2.83 .
9 Zn 4i 25 Zn 2c 4.81 .
9 Zn 4i 26 Zn 2c 4.87 .
9 Zn 4i 27 Fe 2a 2.62 .
9 Zn 4i 28 Fe 2a 4.24 .
10 Zn 4i 11 Zn 4i 4.30 .
10 Zn 4i 12 Zn 4i 2.62 .
10 Zn 4i 13 Zn 8j 2.58 .
10 Zn 4i 14 Zn 8j 4.07 .
10 Zn 4i 15 Zn 8j 2.84 .
10 Zn 4i 16 Zn 8j 4.66 .
10 Zn 4i 17 Zn 8j 5.50 .
10 Zn 4i 18 Zn 8j 4.38 .
10 Zn 4i 19 Zn 8j 2.93 .
10 Zn 4i 20 Zn 8j 4.44 .
10 Zn 4i 21 Zn 4i 2.54 .
10 Zn 4i 22 Zn 4i 5.47 .
10 Zn 4i 23 Zn 4i 6.57 .
10 Zn 4i 24 Zn 4i 2.83 .
10 Zn 4i 25 Zn 2c 4.81 .
10 Zn 4i 26 Zn 2c 4.87 .
10 Zn 4i 27 Fe 2a 2.62 .
10 Zn 4i 28 Fe 2a 4.24 .
11 Zn 4i 12 Zn 4i 2.62 .
11 Zn 4i 13 Zn 8j 4.42 .
11 Zn 4i 14 Zn 8j 5.56 .
11 Zn 4i 15 Zn 8j 5.56 .
11 Zn 4i 16 Zn 8j 4.35 .
11 Zn 4i 17 Zn 8j 4.35 .
11 Zn 4i 18 Zn 8j 4.48 .
11 Zn 4i 19 Zn 8j 5.22 .
11 Zn 4i 20 Zn 8j 4.81 .
11 Zn 4i 21 Zn 4i 4.81 .
11 Zn 4i 22 Zn 4i 2.83 .
11 Zn 4i 23 Zn 4i 2.83 .
11 Zn 4i 24 Zn 4i 6.57 .
11 Zn 4i 25 Zn 2c 4.83 .
11 Zn 4i 26 Zn 2c 4.64 .
11 Zn 4i 27 Fe 2a 4.01 .
11 Zn 4i 28 Fe 2a 4.14 .
12 Zn 4i 13 Zn 8j 4.42 .
12 Zn 4i 14 Zn 8j 4.35 .
12 Zn 4i 15 Zn 8j 4.35 .
12 Zn 4i 16 Zn 8j 5.56 .
12 Zn 4i 17 Zn 8j 5.56 .
12 Zn 4i 18 Zn 8j 5.22 .
12 Zn 4i 19 Zn 8j 4.48 .
12 Zn 4i 20 Zn 8j 2.83 .
12 Zn 4i 21 Zn 4i 2.83 .
12 Zn 4i 22 Zn 4i 4.81 .
12 Zn 4i 23 Zn 4i 4.81 .
12 Zn 4i 24 Zn 4i 4.83 .
12 Zn 4i 25 Zn 2c 6.57 .
12 Zn 4i 26 Zn 2c 4.64 .
12 Zn 4i 27 Fe 2a 4.01 .
12 Zn 4i 28 Fe 2a 4.14 .
13 Zn 8j 14 Zn 8j 4.62 .
13 Zn 8j 15 Zn 8j 4.62 .
13 Zn 8j 16 Zn 8j 4.62 .
13 Zn 8j 17 Zn 8j 4.62 .
13 Zn 8j 18 Zn 8j 2.69 .
13 Zn 8j 19 Zn 8j 2.69 .
13 Zn 8j 20 Zn 8j 4.87 .
13 Zn 8j 21 Zn 4i 4.87 .
13 Zn 8j 22 Zn 4i 4.87 .
13 Zn 8j 23 Zn 4i 4.87 .
13 Zn 8j 24 Zn 4i 4.64 .
13 Zn 8j 25 Zn 2c 4.64 .
13 Zn 8j 26 Zn 2c 6.57 .
13 Zn 8j 27 Fe 2a 2.63 .
13 Zn 8j 28 Fe 2a 6.64 .
14 Zn 8j 15 Zn 8j 3.13 .
14 Zn 8j 16 Zn 8j 4.35 .
14 Zn 8j 17 Zn 8j 3.02 .
14 Zn 8j 18 Zn 8j 4.22 .
14 Zn 8j 19 Zn 8j 2.84 .
14 Zn 8j 20 Zn 8j 2.78 .
14 Zn 8j 21 Zn 4i 4.45 .
14 Zn 8j 22 Zn 4i 4.48 .
14 Zn 8j 23 Zn 4i 2.82 .
14 Zn 8j 24 Zn 4i 2.61 .
14 Zn 8j 25 Zn 2c 2.67 .
14 Zn 8j 26 Zn 2c 2.69 .
14 Zn 8j 27 Fe 2a 5.28 .
14 Zn 8j 28 Fe 2a 2.79 .
15 Zn 8j 16 Zn 8j 3.02 .
15 Zn 8j 17 Zn 8j 4.35 .
15 Zn 8j 18 Zn 8j 4.22 .
15 Zn 8j 19 Zn 8j 2.84 .
15 Zn 8j 20 Zn 8j 4.45 .
15 Zn 8j 21 Zn 4i 2.78 .
15 Zn 8j 22 Zn 4i 2.82 .
15 Zn 8j 23 Zn 4i 4.48 .
15 Zn 8j 24 Zn 4i 2.61 .
15 Zn 8j 25 Zn 2c 2.67 .
15 Zn 8j 26 Zn 2c 2.69 .
15 Zn 8j 27 Fe 2a 5.28 .
15 Zn 8j 28 Fe 2a 2.79 .
16 Zn 8j 17 Zn 8j 3.13 .
16 Zn 8j 18 Zn 8j 2.84 .
16 Zn 8j 19 Zn 8j 4.22 .
16 Zn 8j 20 Zn 8j 4.48 .
16 Zn 8j 21 Zn 4i 2.82 .
16 Zn 8j 22 Zn 4i 2.78 .
16 Zn 8j 23 Zn 4i 4.45 .
16 Zn 8j 24 Zn 4i 2.67 .
16 Zn 8j 25 Zn 2c 2.61 .
16 Zn 8j 26 Zn 2c 2.69 .
16 Zn 8j 27 Fe 2a 5.28 .
16 Zn 8j 28 Fe 2a 2.79 .
17 Zn 8j 18 Zn 8j 2.84 .
17 Zn 8j 19 Zn 8j 4.22 .
17 Zn 8j 20 Zn 8j 2.82 .
17 Zn 8j 21 Zn 4i 4.48 .
17 Zn 8j 22 Zn 4i 4.45 .
17 Zn 8j 23 Zn 4i 2.78 .
17 Zn 8j 24 Zn 4i 2.67 .
17 Zn 8j 25 Zn 2c 2.61 .
17 Zn 8j 26 Zn 2c 2.69 .
17 Zn 8j 27 Fe 2a 5.28 .
17 Zn 8j 28 Fe 2a 2.79 .
18 Zn 8j 19 Zn 8j 5.38 .
18 Zn 8j 20 Zn 8j 5.42 .
18 Zn 8j 21 Zn 4i 5.42 .
18 Zn 8j 22 Zn 4i 2.91 .
18 Zn 8j 23 Zn 4i 2.91 .
18 Zn 8j 24 Zn 4i 4.51 .
18 Zn 8j 25 Zn 2c 2.54 .
18 Zn 8j 26 Zn 2c 4.75 .
18 Zn 8j 27 Fe 2a 2.75 .
18 Zn 8j 28 Fe 2a 5.38 .
19 Zn 8j 20 Zn 8j 2.91 .
19 Zn 8j 21 Zn 4i 2.91 .
19 Zn 8j 22 Zn 4i 5.42 .
19 Zn 8j 23 Zn 4i 5.42 .
19 Zn 8j 24 Zn 4i 2.54 .
19 Zn 8j 25 Zn 2c 4.51 .
19 Zn 8j 26 Zn 2c 4.75 .
19 Zn 8j 27 Fe 2a 2.75 .
19 Zn 8j 28 Fe 2a 5.38 .
20 Zn 8j 21 Zn 4i 2.72 .
20 Zn 8j 22 Zn 4i 5.15 .
20 Zn 8j 23 Zn 4i 4.38 .
20 Zn 8j 24 Zn 4i 2.62 .
20 Zn 8j 25 Zn 2c 4.30 .
20 Zn 8j 26 Zn 2c 2.58 .
20 Zn 8j 27 Fe 2a 4.24 .
20 Zn 8j 28 Fe 2a 2.62 .
21 Zn 4i 22 Zn 4i 4.38 .
21 Zn 4i 23 Zn 4i 5.15 .
21 Zn 4i 24 Zn 4i 2.62 .
21 Zn 4i 25 Zn 2c 4.30 .
21 Zn 4i 26 Zn 2c 2.58 .
21 Zn 4i 27 Fe 2a 4.24 .
21 Zn 4i 28 Fe 2a 2.62 .
22 Zn 4i 23 Zn 4i 2.72 .
22 Zn 4i 24 Zn 4i 4.30 .
22 Zn 4i 25 Zn 2c 2.62 .
22 Zn 4i 26 Zn 2c 2.58 .
22 Zn 4i 27 Fe 2a 4.24 .
22 Zn 4i 28 Fe 2a 2.62 .
23 Zn 4i 24 Zn 4i 4.30 .
23 Zn 4i 25 Zn 2c 2.62 .
23 Zn 4i 26 Zn 2c 2.58 .
23 Zn 4i 27 Fe 2a 4.24 .
23 Zn 4i 28 Fe 2a 2.62 .
24 Zn 4i 25 Zn 2c 2.62 .
24 Zn 4i 26 Zn 2c 4.42 .
24 Zn 4i 27 Fe 2a 4.14 .
24 Zn 4i 28 Fe 2a 4.01 .
25 Zn 2c 26 Zn 2c 4.42 .
25 Zn 2c 27 Fe 2a 4.14 .
25 Zn 2c 28 Fe 2a 4.01 .
26 Zn 2c 27 Fe 2a 6.64 .
26 Zn 2c 28 Fe 2a 2.63 .
27 Fe 2a 28 Fe 2a 6.57 .
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-1215649
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