Material:

MnZn13

ID:

MMD-931

Explore database:

Compounds with the same formula: MnZn13 (2 entries found)
Compounds with the same elements: Mn-Zn (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

monoclinic

Space group number

12

Hermann-Mauguin

C2/m

Hall

-C 2y

Point group

2/m

Structure data:

Normalized formula

MnZn13

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)

10.8225

b (Å)

7.6052

c (Å)

5.1782

α (deg.)

90.000

β (deg.)

100.461

γ (deg.)

90.000

Volume (Å3)

419.124

Density (g/cm3)

7.173

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-18.0 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: MnZn13

2 entries found

Compounds with the same elements: Mn-Zn

10 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

3.48 μB/cell

Averaged magnetic moment

0.12 μB/atom

Magnetic polarization, Js = μ0Ms

0.10 T (= 79.6 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 Mn 2c 0.000000 0.000000 0.500000 2.05 . .
2 Mn 2c 0.500000 0.500000 0.500000 2.05 . .
3 Zn 8j 0.176671 0.179654 0.802397 -0.02 . .
4 Zn 8j 0.823329 0.820346 0.197603 -0.02 . .
5 Zn 8j 0.823329 0.179654 0.197603 -0.02 . .
6 Zn 8j 0.176671 0.820346 0.802397 -0.02 . .
7 Zn 8j 0.922533 0.703556 0.678847 -0.02 . .
8 Zn 8j 0.077467 0.296444 0.321153 -0.02 . .
9 Zn 8j 0.077467 0.703556 0.321153 -0.02 . .
10 Zn 8j 0.922533 0.296444 0.678847 -0.02 . .
11 Zn 8j 0.000000 0.000000 0.000000 -0.04 . .
12 Zn 8j 0.112994 0.500000 0.933364 -0.01 . .
13 Zn 8j 0.887006 0.500000 0.066636 -0.01 . .
14 Zn 8j 0.279150 0.500000 0.636923 -0.02 . .
15 Zn 8j 0.720850 0.500000 0.363077 -0.02 . .
16 Zn 8j 0.676671 0.679654 0.802397 -0.02 . .
17 Zn 8j 0.323329 0.320346 0.197603 -0.02 . .
18 Zn 8j 0.323329 0.679654 0.197603 -0.02 . .
19 Zn 2a 0.676671 0.320346 0.802397 -0.02 . .
20 Zn 2a 0.422533 0.203556 0.678847 -0.02 . .
21 Zn 4i 0.577467 0.796444 0.321153 -0.02 . .
22 Zn 4i 0.577467 0.203556 0.321153 -0.02 . .
23 Zn 4i 0.422533 0.796444 0.678847 -0.02 . .
24 Zn 4i 0.500000 0.500000 -0.000000 -0.04 . .
25 Zn 4i 0.612994 0.000000 0.933364 -0.01 . .
26 Zn 4i 0.387006 0.000000 0.066636 -0.01 . .
27 Zn 4i 0.779150 0.000000 0.636923 -0.02 . .
28 Zn 4i 0.220850 0.000000 0.363077 -0.02 . .
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 Mn 2c 2 Mn 2c 6.61 .
1 Mn 2c 3 Zn 8j 2.62 .
1 Mn 2c 4 Zn 8j 2.62 .
1 Mn 2c 5 Zn 8j 2.62 .
1 Mn 2c 6 Zn 8j 2.62 .
1 Mn 2c 7 Zn 8j 2.63 .
1 Mn 2c 8 Zn 8j 2.63 .
1 Mn 2c 9 Zn 8j 2.63 .
1 Mn 2c 10 Zn 8j 2.63 .
1 Mn 2c 11 Zn 8j 2.59 .
1 Mn 2c 12 Zn 8j 4.47 .
1 Mn 2c 13 Zn 8j 4.47 .
1 Mn 2c 14 Zn 8j 4.83 .
1 Mn 2c 15 Zn 8j 4.83 .
1 Mn 2c 16 Zn 8j 4.76 .
1 Mn 2c 17 Zn 8j 4.76 .
1 Mn 2c 18 Zn 8j 4.76 .
1 Mn 2c 19 Zn 2a 4.76 .
1 Mn 2c 20 Zn 2a 4.76 .
1 Mn 2c 21 Zn 4i 4.76 .
1 Mn 2c 22 Zn 4i 4.76 .
1 Mn 2c 23 Zn 4i 4.76 .
1 Mn 2c 24 Zn 4i 6.73 .
1 Mn 2c 25 Zn 4i 4.66 .
1 Mn 2c 26 Zn 4i 4.66 .
1 Mn 2c 27 Zn 4i 2.61 .
1 Mn 2c 28 Zn 4i 2.61 .
2 Mn 2c 3 Zn 8j 4.76 .
2 Mn 2c 4 Zn 8j 4.76 .
2 Mn 2c 5 Zn 8j 4.76 .
2 Mn 2c 6 Zn 8j 4.76 .
2 Mn 2c 7 Zn 8j 4.76 .
2 Mn 2c 8 Zn 8j 4.76 .
2 Mn 2c 9 Zn 8j 4.76 .
2 Mn 2c 10 Zn 8j 4.76 .
2 Mn 2c 11 Zn 8j 6.73 .
2 Mn 2c 12 Zn 8j 4.66 .
2 Mn 2c 13 Zn 8j 4.66 .
2 Mn 2c 14 Zn 8j 2.61 .
2 Mn 2c 15 Zn 8j 2.61 .
2 Mn 2c 16 Zn 8j 2.62 .
2 Mn 2c 17 Zn 8j 2.62 .
2 Mn 2c 18 Zn 8j 2.62 .
2 Mn 2c 19 Zn 2a 2.62 .
2 Mn 2c 20 Zn 2a 2.63 .
2 Mn 2c 21 Zn 4i 2.63 .
2 Mn 2c 22 Zn 4i 2.63 .
2 Mn 2c 23 Zn 4i 2.63 .
2 Mn 2c 24 Zn 4i 2.59 .
2 Mn 2c 25 Zn 4i 4.47 .
2 Mn 2c 26 Zn 4i 4.47 .
2 Mn 2c 27 Zn 4i 4.83 .
2 Mn 2c 28 Zn 4i 4.83 .
3 Zn 8j 4 Zn 8j 5.25 .
3 Zn 8j 5 Zn 8j 4.48 .
3 Zn 8j 6 Zn 8j 2.73 .
3 Zn 8j 7 Zn 8j 4.52 .
3 Zn 8j 8 Zn 8j 2.68 .
3 Zn 8j 9 Zn 8j 4.42 .
3 Zn 8j 10 Zn 8j 2.85 .
3 Zn 8j 11 Zn 8j 2.70 .
3 Zn 8j 12 Zn 8j 2.65 .
3 Zn 8j 13 Zn 8j 4.38 .
3 Zn 8j 14 Zn 8j 2.87 .
3 Zn 8j 15 Zn 8j 5.60 .
3 Zn 8j 16 Zn 8j 6.61 .
3 Zn 8j 17 Zn 8j 2.58 .
3 Zn 8j 18 Zn 8j 4.47 .
3 Zn 8j 19 Zn 2a 5.52 .
3 Zn 8j 20 Zn 2a 2.85 .
3 Zn 8j 21 Zn 4i 5.50 .
3 Zn 8j 22 Zn 4i 4.67 .
3 Zn 8j 23 Zn 4i 4.07 .
3 Zn 8j 24 Zn 4i 4.23 .
3 Zn 8j 25 Zn 4i 4.84 .
3 Zn 8j 26 Zn 4i 2.79 .
3 Zn 8j 27 Zn 4i 4.45 .
3 Zn 8j 28 Zn 4i 2.77 .
4 Zn 8j 5 Zn 8j 2.73 .
4 Zn 8j 6 Zn 8j 4.48 .
4 Zn 8j 7 Zn 8j 2.68 .
4 Zn 8j 8 Zn 8j 4.52 .
4 Zn 8j 9 Zn 8j 2.85 .
4 Zn 8j 10 Zn 8j 4.42 .
4 Zn 8j 11 Zn 8j 2.70 .
4 Zn 8j 12 Zn 8j 4.38 .
4 Zn 8j 13 Zn 8j 2.65 .
4 Zn 8j 14 Zn 8j 5.60 .
4 Zn 8j 15 Zn 8j 2.87 .
4 Zn 8j 16 Zn 8j 2.58 .
4 Zn 8j 17 Zn 8j 6.61 .
4 Zn 8j 18 Zn 8j 5.52 .
4 Zn 8j 19 Zn 2a 4.47 .
4 Zn 8j 20 Zn 2a 5.50 .
4 Zn 8j 21 Zn 4i 2.85 .
4 Zn 8j 22 Zn 4i 4.07 .
4 Zn 8j 23 Zn 4i 4.67 .
4 Zn 8j 24 Zn 4i 4.23 .
4 Zn 8j 25 Zn 4i 2.79 .
4 Zn 8j 26 Zn 4i 4.84 .
4 Zn 8j 27 Zn 4i 2.77 .
4 Zn 8j 28 Zn 4i 4.45 .
5 Zn 8j 6 Zn 8j 5.25 .
5 Zn 8j 7 Zn 8j 4.42 .
5 Zn 8j 8 Zn 8j 2.85 .
5 Zn 8j 9 Zn 8j 4.52 .
5 Zn 8j 10 Zn 8j 2.68 .
5 Zn 8j 11 Zn 8j 2.70 .
5 Zn 8j 12 Zn 8j 4.38 .
5 Zn 8j 13 Zn 8j 2.65 .
5 Zn 8j 14 Zn 8j 5.60 .
5 Zn 8j 15 Zn 8j 2.87 .
5 Zn 8j 16 Zn 8j 4.47 .
5 Zn 8j 17 Zn 8j 5.52 .
5 Zn 8j 18 Zn 8j 6.61 .
5 Zn 8j 19 Zn 2a 2.58 .
5 Zn 8j 20 Zn 2a 4.67 .
5 Zn 8j 21 Zn 4i 4.07 .
5 Zn 8j 22 Zn 4i 2.85 .
5 Zn 8j 23 Zn 4i 5.50 .
5 Zn 8j 24 Zn 4i 4.23 .
5 Zn 8j 25 Zn 4i 2.79 .
5 Zn 8j 26 Zn 4i 4.84 .
5 Zn 8j 27 Zn 4i 2.77 .
5 Zn 8j 28 Zn 4i 4.45 .
6 Zn 8j 7 Zn 8j 2.85 .
6 Zn 8j 8 Zn 8j 4.42 .
6 Zn 8j 9 Zn 8j 2.68 .
6 Zn 8j 10 Zn 8j 4.52 .
6 Zn 8j 11 Zn 8j 2.70 .
6 Zn 8j 12 Zn 8j 2.65 .
6 Zn 8j 13 Zn 8j 4.38 .
6 Zn 8j 14 Zn 8j 2.87 .
6 Zn 8j 15 Zn 8j 5.60 .
6 Zn 8j 16 Zn 8j 5.52 .
6 Zn 8j 17 Zn 8j 4.47 .
6 Zn 8j 18 Zn 8j 2.58 .
6 Zn 8j 19 Zn 2a 6.61 .
6 Zn 8j 20 Zn 2a 4.07 .
6 Zn 8j 21 Zn 4i 4.67 .
6 Zn 8j 22 Zn 4i 5.50 .
6 Zn 8j 23 Zn 4i 2.85 .
6 Zn 8j 24 Zn 4i 4.23 .
6 Zn 8j 25 Zn 4i 4.84 .
6 Zn 8j 26 Zn 4i 2.79 .
6 Zn 8j 27 Zn 4i 4.45 .
6 Zn 8j 28 Zn 4i 2.77 .
7 Zn 8j 8 Zn 8j 4.12 .
7 Zn 8j 9 Zn 8j 2.71 .
7 Zn 8j 10 Zn 8j 3.10 .
7 Zn 8j 11 Zn 8j 2.84 .
7 Zn 8j 12 Zn 8j 2.72 .
7 Zn 8j 13 Zn 8j 2.62 .
7 Zn 8j 14 Zn 8j 4.20 .
7 Zn 8j 15 Zn 8j 2.92 .
7 Zn 8j 16 Zn 8j 2.85 .
7 Zn 8j 17 Zn 8j 5.50 .
7 Zn 8j 18 Zn 8j 4.67 .
7 Zn 8j 19 Zn 2a 4.07 .
7 Zn 8j 20 Zn 2a 6.61 .
7 Zn 8j 21 Zn 4i 3.92 .
7 Zn 8j 22 Zn 4i 5.42 .
7 Zn 8j 23 Zn 4i 5.46 .
7 Zn 8j 24 Zn 4i 5.37 .
7 Zn 8j 25 Zn 4i 4.43 .
7 Zn 8j 26 Zn 4i 5.54 .
7 Zn 8j 27 Zn 4i 2.72 .
7 Zn 8j 28 Zn 4i 4.48 .
8 Zn 8j 9 Zn 8j 3.10 .
8 Zn 8j 10 Zn 8j 2.71 .
8 Zn 8j 11 Zn 8j 2.84 .
8 Zn 8j 12 Zn 8j 2.62 .
8 Zn 8j 13 Zn 8j 2.72 .
8 Zn 8j 14 Zn 8j 2.92 .
8 Zn 8j 15 Zn 8j 4.20 .
8 Zn 8j 16 Zn 8j 5.50 .
8 Zn 8j 17 Zn 8j 2.85 .
8 Zn 8j 18 Zn 8j 4.07 .
8 Zn 8j 19 Zn 2a 4.67 .
8 Zn 8j 20 Zn 2a 3.92 .
8 Zn 8j 21 Zn 4i 6.61 .
8 Zn 8j 22 Zn 4i 5.46 .
8 Zn 8j 23 Zn 4i 5.42 .
8 Zn 8j 24 Zn 4i 5.37 .
8 Zn 8j 25 Zn 4i 5.54 .
8 Zn 8j 26 Zn 4i 4.43 .
8 Zn 8j 27 Zn 4i 4.48 .
8 Zn 8j 28 Zn 4i 2.72 .
9 Zn 8j 10 Zn 8j 4.12 .
9 Zn 8j 11 Zn 8j 2.84 .
9 Zn 8j 12 Zn 8j 2.62 .
9 Zn 8j 13 Zn 8j 2.72 .
9 Zn 8j 14 Zn 8j 2.92 .
9 Zn 8j 15 Zn 8j 4.20 .
9 Zn 8j 16 Zn 8j 4.67 .
9 Zn 8j 17 Zn 8j 4.07 .
9 Zn 8j 18 Zn 8j 2.85 .
9 Zn 8j 19 Zn 2a 5.50 .
9 Zn 8j 20 Zn 2a 5.42 .
9 Zn 8j 21 Zn 4i 5.46 .
9 Zn 8j 22 Zn 4i 6.61 .
9 Zn 8j 23 Zn 4i 3.92 .
9 Zn 8j 24 Zn 4i 5.37 .
9 Zn 8j 25 Zn 4i 5.54 .
9 Zn 8j 26 Zn 4i 4.43 .
9 Zn 8j 27 Zn 4i 4.48 .
9 Zn 8j 28 Zn 4i 2.72 .
10 Zn 8j 11 Zn 8j 2.84 .
10 Zn 8j 12 Zn 8j 2.72 .
10 Zn 8j 13 Zn 8j 2.62 .
10 Zn 8j 14 Zn 8j 4.20 .
10 Zn 8j 15 Zn 8j 2.92 .
10 Zn 8j 16 Zn 8j 4.07 .
10 Zn 8j 17 Zn 8j 4.67 .
10 Zn 8j 18 Zn 8j 5.50 .
10 Zn 8j 19 Zn 2a 2.85 .
10 Zn 8j 20 Zn 2a 5.46 .
10 Zn 8j 21 Zn 4i 5.42 .
10 Zn 8j 22 Zn 4i 3.92 .
10 Zn 8j 23 Zn 4i 6.61 .
10 Zn 8j 24 Zn 4i 5.37 .
10 Zn 8j 25 Zn 4i 4.43 .
10 Zn 8j 26 Zn 4i 5.54 .
10 Zn 8j 27 Zn 4i 2.72 .
10 Zn 8j 28 Zn 4i 4.48 .
11 Zn 8j 12 Zn 8j 4.03 .
11 Zn 8j 13 Zn 8j 4.03 .
11 Zn 8j 14 Zn 8j 5.40 .
11 Zn 8j 15 Zn 8j 5.40 .
11 Zn 8j 16 Zn 8j 4.23 .
11 Zn 8j 17 Zn 8j 4.23 .
11 Zn 8j 18 Zn 8j 4.23 .
11 Zn 8j 19 Zn 2a 4.23 .
11 Zn 8j 20 Zn 2a 5.37 .
11 Zn 8j 21 Zn 4i 5.37 .
11 Zn 8j 22 Zn 4i 5.37 .
11 Zn 8j 23 Zn 4i 5.37 .
11 Zn 8j 24 Zn 4i 6.61 .
11 Zn 8j 25 Zn 4i 4.14 .
11 Zn 8j 26 Zn 4i 4.14 .
11 Zn 8j 27 Zn 4i 2.76 .
11 Zn 8j 28 Zn 4i 2.76 .
12 Zn 8j 13 Zn 8j 2.66 .
12 Zn 8j 14 Zn 8j 2.57 .
12 Zn 8j 15 Zn 8j 4.71 .
12 Zn 8j 16 Zn 8j 4.84 .
12 Zn 8j 17 Zn 8j 2.79 .
12 Zn 8j 18 Zn 8j 2.79 .
12 Zn 8j 19 Zn 2a 4.84 .
12 Zn 8j 20 Zn 2a 4.43 .
12 Zn 8j 21 Zn 4i 5.54 .
12 Zn 8j 22 Zn 4i 5.54 .
12 Zn 8j 23 Zn 4i 4.43 .
12 Zn 8j 24 Zn 4i 4.14 .
12 Zn 8j 25 Zn 4i 6.61 .
12 Zn 8j 26 Zn 4i 4.79 .
12 Zn 8j 27 Zn 4i 5.28 .
12 Zn 8j 28 Zn 4i 4.45 .
13 Zn 8j 14 Zn 8j 4.71 .
13 Zn 8j 15 Zn 8j 2.57 .
13 Zn 8j 16 Zn 8j 2.79 .
13 Zn 8j 17 Zn 8j 4.84 .
13 Zn 8j 18 Zn 8j 4.84 .
13 Zn 8j 19 Zn 2a 2.79 .
13 Zn 8j 20 Zn 2a 5.54 .
13 Zn 8j 21 Zn 4i 4.43 .
13 Zn 8j 22 Zn 4i 4.43 .
13 Zn 8j 23 Zn 4i 5.54 .
13 Zn 8j 24 Zn 4i 4.14 .
13 Zn 8j 25 Zn 4i 4.79 .
13 Zn 8j 26 Zn 4i 6.61 .
13 Zn 8j 27 Zn 4i 4.45 .
13 Zn 8j 28 Zn 4i 5.28 .
14 Zn 8j 15 Zn 8j 5.23 .
14 Zn 8j 16 Zn 8j 4.45 .
14 Zn 8j 17 Zn 8j 2.77 .
14 Zn 8j 18 Zn 8j 2.77 .
14 Zn 8j 19 Zn 2a 4.45 .
14 Zn 8j 20 Zn 2a 2.72 .
14 Zn 8j 21 Zn 4i 4.48 .
14 Zn 8j 22 Zn 4i 4.48 .
14 Zn 8j 23 Zn 4i 2.72 .
14 Zn 8j 24 Zn 4i 2.76 .
14 Zn 8j 25 Zn 4i 5.28 .
14 Zn 8j 26 Zn 4i 4.45 .
14 Zn 8j 27 Zn 4i 6.61 .
14 Zn 8j 28 Zn 4i 4.07 .
15 Zn 8j 16 Zn 8j 2.77 .
15 Zn 8j 17 Zn 8j 4.45 .
15 Zn 8j 18 Zn 8j 4.45 .
15 Zn 8j 19 Zn 2a 2.77 .
15 Zn 8j 20 Zn 2a 4.48 .
15 Zn 8j 21 Zn 4i 2.72 .
15 Zn 8j 22 Zn 4i 2.72 .
15 Zn 8j 23 Zn 4i 4.48 .
15 Zn 8j 24 Zn 4i 2.76 .
15 Zn 8j 25 Zn 4i 4.45 .
15 Zn 8j 26 Zn 4i 5.28 .
15 Zn 8j 27 Zn 4i 4.07 .
15 Zn 8j 28 Zn 4i 6.61 .
16 Zn 8j 17 Zn 8j 5.25 .
16 Zn 8j 18 Zn 8j 4.48 .
16 Zn 8j 19 Zn 2a 2.73 .
16 Zn 8j 20 Zn 2a 4.52 .
16 Zn 8j 21 Zn 4i 2.68 .
16 Zn 8j 22 Zn 4i 4.42 .
16 Zn 8j 23 Zn 4i 2.85 .
16 Zn 8j 24 Zn 4i 2.70 .
16 Zn 8j 25 Zn 4i 2.65 .
16 Zn 8j 26 Zn 4i 4.38 .
16 Zn 8j 27 Zn 4i 2.87 .
16 Zn 8j 28 Zn 4i 5.60 .
17 Zn 8j 18 Zn 8j 2.73 .
17 Zn 8j 19 Zn 2a 4.48 .
17 Zn 8j 20 Zn 2a 2.68 .
17 Zn 8j 21 Zn 4i 4.52 .
17 Zn 8j 22 Zn 4i 2.85 .
17 Zn 8j 23 Zn 4i 4.42 .
17 Zn 8j 24 Zn 4i 2.70 .
17 Zn 8j 25 Zn 4i 4.38 .
17 Zn 8j 26 Zn 4i 2.65 .
17 Zn 8j 27 Zn 4i 5.60 .
17 Zn 8j 28 Zn 4i 2.87 .
18 Zn 8j 19 Zn 2a 5.25 .
18 Zn 8j 20 Zn 2a 4.42 .
18 Zn 8j 21 Zn 4i 2.85 .
18 Zn 8j 22 Zn 4i 4.52 .
18 Zn 8j 23 Zn 4i 2.68 .
18 Zn 8j 24 Zn 4i 2.70 .
18 Zn 8j 25 Zn 4i 4.38 .
18 Zn 8j 26 Zn 4i 2.65 .
18 Zn 8j 27 Zn 4i 5.60 .
18 Zn 8j 28 Zn 4i 2.87 .
19 Zn 2a 20 Zn 2a 2.85 .
19 Zn 2a 21 Zn 4i 4.42 .
19 Zn 2a 22 Zn 4i 2.68 .
19 Zn 2a 23 Zn 4i 4.52 .
19 Zn 2a 24 Zn 4i 2.70 .
19 Zn 2a 25 Zn 4i 2.65 .
19 Zn 2a 26 Zn 4i 4.38 .
19 Zn 2a 27 Zn 4i 2.87 .
19 Zn 2a 28 Zn 4i 5.60 .
20 Zn 2a 21 Zn 4i 4.12 .
20 Zn 2a 22 Zn 4i 2.71 .
20 Zn 2a 23 Zn 4i 3.10 .
20 Zn 2a 24 Zn 4i 2.84 .
20 Zn 2a 25 Zn 4i 2.72 .
20 Zn 2a 26 Zn 4i 2.62 .
20 Zn 2a 27 Zn 4i 4.20 .
20 Zn 2a 28 Zn 4i 2.92 .
21 Zn 4i 22 Zn 4i 3.10 .
21 Zn 4i 23 Zn 4i 2.71 .
21 Zn 4i 24 Zn 4i 2.84 .
21 Zn 4i 25 Zn 4i 2.62 .
21 Zn 4i 26 Zn 4i 2.72 .
21 Zn 4i 27 Zn 4i 2.92 .
21 Zn 4i 28 Zn 4i 4.20 .
22 Zn 4i 23 Zn 4i 4.12 .
22 Zn 4i 24 Zn 4i 2.84 .
22 Zn 4i 25 Zn 4i 2.62 .
22 Zn 4i 26 Zn 4i 2.72 .
22 Zn 4i 27 Zn 4i 2.92 .
22 Zn 4i 28 Zn 4i 4.20 .
23 Zn 4i 24 Zn 4i 2.84 .
23 Zn 4i 25 Zn 4i 2.72 .
23 Zn 4i 26 Zn 4i 2.62 .
23 Zn 4i 27 Zn 4i 4.20 .
23 Zn 4i 28 Zn 4i 2.92 .
24 Zn 4i 25 Zn 4i 4.03 .
24 Zn 4i 26 Zn 4i 4.03 .
24 Zn 4i 27 Zn 4i 5.40 .
24 Zn 4i 28 Zn 4i 5.40 .
25 Zn 4i 26 Zn 4i 2.66 .
25 Zn 4i 27 Zn 4i 2.57 .
25 Zn 4i 28 Zn 4i 4.71 .
26 Zn 4i 27 Zn 4i 4.71 .
26 Zn 4i 28 Zn 4i 2.57 .
27 Zn 4i 28 Zn 4i 5.23 .
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-1210567
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