Material:

MnZn13

ID:

MMD-932

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)

10.6147

b (Å)

7.6053

c (Å)

5.4538

α (deg.)

90.000

β (deg.)

102.009

γ (deg.)

90.000

Volume (Å3)

430.636

Density (g/cm3)

6.981

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

73.4 meV/atom

Formation energy above hull

91.3 meV/atom

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

7.01 μB/cell

Averaged magnetic moment

0.25 μB/atom

Magnetic polarization, Js = μ0Ms

0.19 T (= 151.2 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 2a 0.000000 0.000000 0.000000 3.46 . .
2 Mn 2a 0.500000 0.500000 -0.000000 3.46 . .
3 Zn 4i 0.112897 0.500000 0.934375 0.01 . .
4 Zn 4i 0.887103 0.500000 0.065625 0.01 . .
5 Zn 4i 0.268491 0.500000 0.628496 -0.01 . .
6 Zn 4i 0.731509 0.500000 0.371504 -0.01 . .
7 Zn 4i 0.916770 0.701340 0.688550 -0.01 . .
8 Zn 4i 0.083230 0.298660 0.311450 -0.01 . .
9 Zn 4i 0.083230 0.701340 0.311450 -0.01 . .
10 Zn 4i 0.916770 0.298660 0.688550 -0.01 . .
11 Zn 8j 0.176076 0.183513 0.802966 -0.01 . .
12 Zn 8j 0.823924 0.816487 0.197034 -0.01 . .
13 Zn 8j 0.823924 0.183513 0.197034 -0.01 . .
14 Zn 8j 0.176076 0.816487 0.802966 -0.01 . .
15 Zn 8j 0.000000 0.000000 0.500000 -0.02 . .
16 Zn 8j 0.612897 0.000000 0.934375 0.01 . .
17 Zn 8j 0.387103 0.000000 0.065625 0.01 . .
18 Zn 8j 0.768491 0.000000 0.628496 -0.01 . .
19 Zn 8j 0.231509 0.000000 0.371504 -0.01 . .
20 Zn 8j 0.416770 0.201340 0.688550 -0.01 . .
21 Zn 8j 0.583230 0.798660 0.311450 -0.01 . .
22 Zn 8j 0.583230 0.201340 0.311450 -0.01 . .
23 Zn 8j 0.416770 0.798660 0.688550 -0.01 . .
24 Zn 8j 0.676076 0.683513 0.802966 -0.01 . .
25 Zn 8j 0.323924 0.316487 0.197034 -0.01 . .
26 Zn 8j 0.323924 0.683513 0.197034 -0.01 . .
27 Zn 2c 0.676076 0.316487 0.802966 -0.01 . .
28 Zn 2c 0.500000 0.500000 0.500000 -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 2a 2 Mn 2a 6.53 .
1 Mn 2a 3 Zn 4i 4.03 .
1 Mn 2a 4 Zn 4i 4.03 .
1 Mn 2a 5 Zn 4i 5.39 .
1 Mn 2a 6 Zn 4i 5.39 .
1 Mn 2a 7 Zn 4i 2.86 .
1 Mn 2a 8 Zn 4i 2.86 .
1 Mn 2a 9 Zn 4i 2.86 .
1 Mn 2a 10 Zn 4i 2.86 .
1 Mn 2a 11 Zn 8j 2.73 .
1 Mn 2a 12 Zn 8j 2.73 .
1 Mn 2a 13 Zn 8j 2.73 .
1 Mn 2a 14 Zn 8j 2.73 .
1 Mn 2a 15 Zn 8j 2.73 .
1 Mn 2a 16 Zn 8j 4.05 .
1 Mn 2a 17 Zn 8j 4.05 .
1 Mn 2a 18 Zn 8j 2.84 .
1 Mn 2a 19 Zn 8j 2.84 .
1 Mn 2a 20 Zn 8j 5.28 .
1 Mn 2a 21 Zn 8j 5.28 .
1 Mn 2a 22 Zn 8j 5.28 .
1 Mn 2a 23 Zn 8j 5.28 .
1 Mn 2a 24 Zn 8j 4.15 .
1 Mn 2a 25 Zn 8j 4.15 .
1 Mn 2a 26 Zn 8j 4.15 .
1 Mn 2a 27 Zn 2c 4.15 .
1 Mn 2a 28 Zn 2c 6.64 .
2 Mn 2a 3 Zn 4i 4.05 .
2 Mn 2a 4 Zn 4i 4.05 .
2 Mn 2a 5 Zn 4i 2.84 .
2 Mn 2a 6 Zn 4i 2.84 .
2 Mn 2a 7 Zn 4i 5.28 .
2 Mn 2a 8 Zn 4i 5.28 .
2 Mn 2a 9 Zn 4i 5.28 .
2 Mn 2a 10 Zn 4i 5.28 .
2 Mn 2a 11 Zn 8j 4.15 .
2 Mn 2a 12 Zn 8j 4.15 .
2 Mn 2a 13 Zn 8j 4.15 .
2 Mn 2a 14 Zn 8j 4.15 .
2 Mn 2a 15 Zn 8j 6.64 .
2 Mn 2a 16 Zn 8j 4.03 .
2 Mn 2a 17 Zn 8j 4.03 .
2 Mn 2a 18 Zn 8j 5.39 .
2 Mn 2a 19 Zn 8j 5.39 .
2 Mn 2a 20 Zn 8j 2.86 .
2 Mn 2a 21 Zn 8j 2.86 .
2 Mn 2a 22 Zn 8j 2.86 .
2 Mn 2a 23 Zn 8j 2.86 .
2 Mn 2a 24 Zn 8j 2.73 .
2 Mn 2a 25 Zn 8j 2.73 .
2 Mn 2a 26 Zn 8j 2.73 .
2 Mn 2a 27 Zn 2c 2.73 .
2 Mn 2a 28 Zn 2c 2.73 .
3 Zn 4i 4 Zn 4i 2.64 .
3 Zn 4i 5 Zn 4i 2.58 .
3 Zn 4i 6 Zn 4i 4.54 .
3 Zn 4i 7 Zn 4i 2.70 .
3 Zn 4i 8 Zn 4i 2.63 .
3 Zn 4i 9 Zn 4i 2.63 .
3 Zn 4i 10 Zn 4i 2.70 .
3 Zn 4i 11 Zn 8j 2.64 .
3 Zn 4i 12 Zn 8j 4.37 .
3 Zn 4i 13 Zn 8j 4.37 .
3 Zn 4i 14 Zn 8j 2.64 .
3 Zn 4i 15 Zn 8j 4.51 .
3 Zn 4i 16 Zn 8j 6.53 .
3 Zn 4i 17 Zn 8j 4.75 .
3 Zn 4i 18 Zn 8j 5.30 .
3 Zn 4i 19 Zn 8j 4.53 .
3 Zn 4i 20 Zn 8j 4.38 .
3 Zn 4i 21 Zn 8j 5.48 .
3 Zn 4i 22 Zn 8j 5.48 .
3 Zn 4i 23 Zn 8j 4.38 .
3 Zn 4i 24 Zn 8j 4.75 .
3 Zn 4i 25 Zn 8j 2.77 .
3 Zn 4i 26 Zn 8j 2.77 .
3 Zn 4i 27 Zn 2c 4.75 .
3 Zn 4i 28 Zn 2c 4.60 .
4 Zn 4i 5 Zn 4i 4.54 .
4 Zn 4i 6 Zn 4i 2.58 .
4 Zn 4i 7 Zn 4i 2.63 .
4 Zn 4i 8 Zn 4i 2.70 .
4 Zn 4i 9 Zn 4i 2.70 .
4 Zn 4i 10 Zn 4i 2.63 .
4 Zn 4i 11 Zn 8j 4.37 .
4 Zn 4i 12 Zn 8j 2.64 .
4 Zn 4i 13 Zn 8j 2.64 .
4 Zn 4i 14 Zn 8j 4.37 .
4 Zn 4i 15 Zn 8j 4.51 .
4 Zn 4i 16 Zn 8j 4.75 .
4 Zn 4i 17 Zn 8j 6.53 .
4 Zn 4i 18 Zn 8j 4.53 .
4 Zn 4i 19 Zn 8j 5.30 .
4 Zn 4i 20 Zn 8j 5.48 .
4 Zn 4i 21 Zn 8j 4.38 .
4 Zn 4i 22 Zn 8j 4.38 .
4 Zn 4i 23 Zn 8j 5.48 .
4 Zn 4i 24 Zn 8j 2.77 .
4 Zn 4i 25 Zn 8j 4.75 .
4 Zn 4i 26 Zn 8j 4.75 .
4 Zn 4i 27 Zn 2c 2.77 .
4 Zn 4i 28 Zn 2c 4.60 .
5 Zn 4i 6 Zn 4i 5.38 .
5 Zn 4i 7 Zn 4i 4.11 .
5 Zn 4i 8 Zn 4i 2.79 .
5 Zn 4i 9 Zn 4i 2.79 .
5 Zn 4i 10 Zn 4i 4.11 .
5 Zn 4i 11 Zn 8j 2.84 .
5 Zn 4i 12 Zn 8j 5.38 .
5 Zn 4i 13 Zn 8j 5.38 .
5 Zn 4i 14 Zn 8j 2.84 .
5 Zn 4i 15 Zn 8j 4.72 .
5 Zn 4i 16 Zn 8j 5.30 .
5 Zn 4i 17 Zn 8j 4.53 .
5 Zn 4i 18 Zn 8j 6.53 .
5 Zn 4i 19 Zn 8j 4.04 .
5 Zn 4i 20 Zn 8j 2.74 .
5 Zn 4i 21 Zn 8j 4.66 .
5 Zn 4i 22 Zn 8j 4.66 .
5 Zn 4i 23 Zn 8j 2.74 .
5 Zn 4i 24 Zn 8j 4.46 .
5 Zn 4i 25 Zn 8j 2.90 .
5 Zn 4i 26 Zn 8j 2.90 .
5 Zn 4i 27 Zn 2c 4.46 .
5 Zn 4i 28 Zn 2c 2.69 .
6 Zn 4i 7 Zn 4i 2.79 .
6 Zn 4i 8 Zn 4i 4.11 .
6 Zn 4i 9 Zn 4i 4.11 .
6 Zn 4i 10 Zn 4i 2.79 .
6 Zn 4i 11 Zn 8j 5.38 .
6 Zn 4i 12 Zn 8j 2.84 .
6 Zn 4i 13 Zn 8j 2.84 .
6 Zn 4i 14 Zn 8j 5.38 .
6 Zn 4i 15 Zn 8j 4.72 .
6 Zn 4i 16 Zn 8j 4.53 .
6 Zn 4i 17 Zn 8j 5.30 .
6 Zn 4i 18 Zn 8j 4.04 .
6 Zn 4i 19 Zn 8j 6.53 .
6 Zn 4i 20 Zn 8j 4.66 .
6 Zn 4i 21 Zn 8j 2.74 .
6 Zn 4i 22 Zn 8j 2.74 .
6 Zn 4i 23 Zn 8j 4.66 .
6 Zn 4i 24 Zn 8j 2.90 .
6 Zn 4i 25 Zn 8j 4.46 .
6 Zn 4i 26 Zn 8j 4.46 .
6 Zn 4i 27 Zn 2c 2.90 .
6 Zn 4i 28 Zn 2c 2.69 .
7 Zn 4i 8 Zn 4i 4.27 .
7 Zn 4i 9 Zn 4i 2.98 .
7 Zn 4i 10 Zn 4i 3.06 .
7 Zn 4i 11 Zn 8j 4.55 .
7 Zn 4i 12 Zn 8j 2.80 .
7 Zn 4i 13 Zn 8j 4.53 .
7 Zn 4i 14 Zn 8j 2.83 .
7 Zn 4i 15 Zn 8j 2.72 .
7 Zn 4i 16 Zn 8j 4.38 .
7 Zn 4i 17 Zn 8j 5.48 .
7 Zn 4i 18 Zn 8j 2.74 .
7 Zn 4i 19 Zn 8j 4.66 .
7 Zn 4i 20 Zn 8j 6.53 .
7 Zn 4i 21 Zn 8j 3.78 .
7 Zn 4i 22 Zn 8j 5.31 .
7 Zn 4i 23 Zn 8j 5.36 .
7 Zn 4i 24 Zn 8j 2.76 .
7 Zn 4i 25 Zn 8j 5.47 .
7 Zn 4i 26 Zn 8j 4.63 .
7 Zn 4i 27 Zn 2c 4.02 .
7 Zn 4i 28 Zn 2c 4.59 .
8 Zn 4i 9 Zn 4i 3.06 .
8 Zn 4i 10 Zn 4i 2.98 .
8 Zn 4i 11 Zn 8j 2.80 .
8 Zn 4i 12 Zn 8j 4.55 .
8 Zn 4i 13 Zn 8j 2.83 .
8 Zn 4i 14 Zn 8j 4.53 .
8 Zn 4i 15 Zn 8j 2.72 .
8 Zn 4i 16 Zn 8j 5.48 .
8 Zn 4i 17 Zn 8j 4.38 .
8 Zn 4i 18 Zn 8j 4.66 .
8 Zn 4i 19 Zn 8j 2.74 .
8 Zn 4i 20 Zn 8j 3.78 .
8 Zn 4i 21 Zn 8j 6.53 .
8 Zn 4i 22 Zn 8j 5.36 .
8 Zn 4i 23 Zn 8j 5.31 .
8 Zn 4i 24 Zn 8j 5.47 .
8 Zn 4i 25 Zn 8j 2.76 .
8 Zn 4i 26 Zn 8j 4.02 .
8 Zn 4i 27 Zn 2c 4.63 .
8 Zn 4i 28 Zn 2c 4.59 .
9 Zn 4i 10 Zn 4i 4.27 .
9 Zn 4i 11 Zn 8j 4.53 .
9 Zn 4i 12 Zn 8j 2.83 .
9 Zn 4i 13 Zn 8j 4.55 .
9 Zn 4i 14 Zn 8j 2.80 .
9 Zn 4i 15 Zn 8j 2.72 .
9 Zn 4i 16 Zn 8j 5.48 .
9 Zn 4i 17 Zn 8j 4.38 .
9 Zn 4i 18 Zn 8j 4.66 .
9 Zn 4i 19 Zn 8j 2.74 .
9 Zn 4i 20 Zn 8j 5.31 .
9 Zn 4i 21 Zn 8j 5.36 .
9 Zn 4i 22 Zn 8j 6.53 .
9 Zn 4i 23 Zn 8j 3.78 .
9 Zn 4i 24 Zn 8j 4.63 .
9 Zn 4i 25 Zn 8j 4.02 .
9 Zn 4i 26 Zn 8j 2.76 .
9 Zn 4i 27 Zn 2c 5.47 .
9 Zn 4i 28 Zn 2c 4.59 .
10 Zn 4i 11 Zn 8j 2.83 .
10 Zn 4i 12 Zn 8j 4.53 .
10 Zn 4i 13 Zn 8j 2.80 .
10 Zn 4i 14 Zn 8j 4.55 .
10 Zn 4i 15 Zn 8j 2.72 .
10 Zn 4i 16 Zn 8j 4.38 .
10 Zn 4i 17 Zn 8j 5.48 .
10 Zn 4i 18 Zn 8j 2.74 .
10 Zn 4i 19 Zn 8j 4.66 .
10 Zn 4i 20 Zn 8j 5.36 .
10 Zn 4i 21 Zn 8j 5.31 .
10 Zn 4i 22 Zn 8j 3.78 .
10 Zn 4i 23 Zn 8j 6.53 .
10 Zn 4i 24 Zn 8j 4.02 .
10 Zn 4i 25 Zn 8j 4.63 .
10 Zn 4i 26 Zn 8j 5.47 .
10 Zn 4i 27 Zn 2c 2.76 .
10 Zn 4i 28 Zn 2c 4.59 .
11 Zn 8j 12 Zn 8j 5.25 .
11 Zn 8j 13 Zn 8j 4.44 .
11 Zn 8j 14 Zn 8j 2.79 .
11 Zn 8j 15 Zn 8j 2.62 .
11 Zn 8j 16 Zn 8j 4.75 .
11 Zn 8j 17 Zn 8j 2.77 .
11 Zn 8j 18 Zn 8j 4.46 .
11 Zn 8j 19 Zn 8j 2.90 .
11 Zn 8j 20 Zn 8j 2.76 .
11 Zn 8j 21 Zn 8j 5.47 .
11 Zn 8j 22 Zn 8j 4.63 .
11 Zn 8j 23 Zn 8j 4.02 .
11 Zn 8j 24 Zn 8j 6.53 .
11 Zn 8j 25 Zn 8j 2.59 .
11 Zn 8j 26 Zn 8j 4.49 .
11 Zn 8j 27 Zn 2c 5.40 .
11 Zn 8j 28 Zn 2c 4.77 .
12 Zn 8j 13 Zn 8j 2.79 .
12 Zn 8j 14 Zn 8j 4.44 .
12 Zn 8j 15 Zn 8j 2.62 .
12 Zn 8j 16 Zn 8j 2.77 .
12 Zn 8j 17 Zn 8j 4.75 .
12 Zn 8j 18 Zn 8j 2.90 .
12 Zn 8j 19 Zn 8j 4.46 .
12 Zn 8j 20 Zn 8j 5.47 .
12 Zn 8j 21 Zn 8j 2.76 .
12 Zn 8j 22 Zn 8j 4.02 .
12 Zn 8j 23 Zn 8j 4.63 .
12 Zn 8j 24 Zn 8j 2.59 .
12 Zn 8j 25 Zn 8j 6.53 .
12 Zn 8j 26 Zn 8j 5.40 .
12 Zn 8j 27 Zn 2c 4.49 .
12 Zn 8j 28 Zn 2c 4.77 .
13 Zn 8j 14 Zn 8j 5.25 .
13 Zn 8j 15 Zn 8j 2.62 .
13 Zn 8j 16 Zn 8j 2.77 .
13 Zn 8j 17 Zn 8j 4.75 .
13 Zn 8j 18 Zn 8j 2.90 .
13 Zn 8j 19 Zn 8j 4.46 .
13 Zn 8j 20 Zn 8j 4.63 .
13 Zn 8j 21 Zn 8j 4.02 .
13 Zn 8j 22 Zn 8j 2.76 .
13 Zn 8j 23 Zn 8j 5.47 .
13 Zn 8j 24 Zn 8j 4.49 .
13 Zn 8j 25 Zn 8j 5.40 .
13 Zn 8j 26 Zn 8j 6.53 .
13 Zn 8j 27 Zn 2c 2.59 .
13 Zn 8j 28 Zn 2c 4.77 .
14 Zn 8j 15 Zn 8j 2.62 .
14 Zn 8j 16 Zn 8j 4.75 .
14 Zn 8j 17 Zn 8j 2.77 .
14 Zn 8j 18 Zn 8j 4.46 .
14 Zn 8j 19 Zn 8j 2.90 .
14 Zn 8j 20 Zn 8j 4.02 .
14 Zn 8j 21 Zn 8j 4.63 .
14 Zn 8j 22 Zn 8j 5.47 .
14 Zn 8j 23 Zn 8j 2.76 .
14 Zn 8j 24 Zn 8j 5.40 .
14 Zn 8j 25 Zn 8j 4.49 .
14 Zn 8j 26 Zn 8j 2.59 .
14 Zn 8j 27 Zn 2c 6.53 .
14 Zn 8j 28 Zn 2c 4.77 .
15 Zn 8j 16 Zn 8j 4.60 .
15 Zn 8j 17 Zn 8j 4.60 .
15 Zn 8j 18 Zn 8j 2.69 .
15 Zn 8j 19 Zn 8j 2.69 .
15 Zn 8j 20 Zn 8j 4.59 .
15 Zn 8j 21 Zn 8j 4.59 .
15 Zn 8j 22 Zn 8j 4.59 .
15 Zn 8j 23 Zn 8j 4.59 .
15 Zn 8j 24 Zn 8j 4.77 .
15 Zn 8j 25 Zn 8j 4.77 .
15 Zn 8j 26 Zn 8j 4.77 .
15 Zn 8j 27 Zn 2c 4.77 .
15 Zn 8j 28 Zn 2c 6.53 .
16 Zn 8j 17 Zn 8j 2.64 .
16 Zn 8j 18 Zn 8j 2.58 .
16 Zn 8j 19 Zn 8j 4.54 .
16 Zn 8j 20 Zn 8j 2.70 .
16 Zn 8j 21 Zn 8j 2.63 .
16 Zn 8j 22 Zn 8j 2.63 .
16 Zn 8j 23 Zn 8j 2.70 .
16 Zn 8j 24 Zn 8j 2.64 .
16 Zn 8j 25 Zn 8j 4.37 .
16 Zn 8j 26 Zn 8j 4.37 .
16 Zn 8j 27 Zn 2c 2.64 .
16 Zn 8j 28 Zn 2c 4.51 .
17 Zn 8j 18 Zn 8j 4.54 .
17 Zn 8j 19 Zn 8j 2.58 .
17 Zn 8j 20 Zn 8j 2.63 .
17 Zn 8j 21 Zn 8j 2.70 .
17 Zn 8j 22 Zn 8j 2.70 .
17 Zn 8j 23 Zn 8j 2.63 .
17 Zn 8j 24 Zn 8j 4.37 .
17 Zn 8j 25 Zn 8j 2.64 .
17 Zn 8j 26 Zn 8j 2.64 .
17 Zn 8j 27 Zn 2c 4.37 .
17 Zn 8j 28 Zn 2c 4.51 .
18 Zn 8j 19 Zn 8j 5.38 .
18 Zn 8j 20 Zn 8j 4.11 .
18 Zn 8j 21 Zn 8j 2.79 .
18 Zn 8j 22 Zn 8j 2.79 .
18 Zn 8j 23 Zn 8j 4.11 .
18 Zn 8j 24 Zn 8j 2.84 .
18 Zn 8j 25 Zn 8j 5.38 .
18 Zn 8j 26 Zn 8j 5.38 .
18 Zn 8j 27 Zn 2c 2.84 .
18 Zn 8j 28 Zn 2c 4.72 .
19 Zn 8j 20 Zn 8j 2.79 .
19 Zn 8j 21 Zn 8j 4.11 .
19 Zn 8j 22 Zn 8j 4.11 .
19 Zn 8j 23 Zn 8j 2.79 .
19 Zn 8j 24 Zn 8j 5.38 .
19 Zn 8j 25 Zn 8j 2.84 .
19 Zn 8j 26 Zn 8j 2.84 .
19 Zn 8j 27 Zn 2c 5.38 .
19 Zn 8j 28 Zn 2c 4.72 .
20 Zn 8j 21 Zn 8j 4.27 .
20 Zn 8j 22 Zn 8j 2.98 .
20 Zn 8j 23 Zn 8j 3.06 .
20 Zn 8j 24 Zn 8j 4.55 .
20 Zn 8j 25 Zn 8j 2.80 .
20 Zn 8j 26 Zn 8j 4.53 .
20 Zn 8j 27 Zn 2c 2.83 .
20 Zn 8j 28 Zn 2c 2.72 .
21 Zn 8j 22 Zn 8j 3.06 .
21 Zn 8j 23 Zn 8j 2.98 .
21 Zn 8j 24 Zn 8j 2.80 .
21 Zn 8j 25 Zn 8j 4.55 .
21 Zn 8j 26 Zn 8j 2.83 .
21 Zn 8j 27 Zn 2c 4.53 .
21 Zn 8j 28 Zn 2c 2.72 .
22 Zn 8j 23 Zn 8j 4.27 .
22 Zn 8j 24 Zn 8j 4.53 .
22 Zn 8j 25 Zn 8j 2.83 .
22 Zn 8j 26 Zn 8j 4.55 .
22 Zn 8j 27 Zn 2c 2.80 .
22 Zn 8j 28 Zn 2c 2.72 .
23 Zn 8j 24 Zn 8j 2.83 .
23 Zn 8j 25 Zn 8j 4.53 .
23 Zn 8j 26 Zn 8j 2.80 .
23 Zn 8j 27 Zn 2c 4.55 .
23 Zn 8j 28 Zn 2c 2.72 .
24 Zn 8j 25 Zn 8j 5.25 .
24 Zn 8j 26 Zn 8j 4.44 .
24 Zn 8j 27 Zn 2c 2.79 .
24 Zn 8j 28 Zn 2c 2.62 .
25 Zn 8j 26 Zn 8j 2.79 .
25 Zn 8j 27 Zn 2c 4.44 .
25 Zn 8j 28 Zn 2c 2.62 .
26 Zn 8j 27 Zn 2c 5.25 .
26 Zn 8j 28 Zn 2c 2.62 .
27 Zn 2c 28 Zn 2c 2.62 .
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-1210582
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: