Material:

Mn10ZnN8

ID:

MMD-2966

Explore database:

Compounds with the same formula: Mn10ZnN8 (1 entry found)
Compounds with the same elements: Mn-Zn-N (11 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

Mn10ZnN8

The number of formula units per unit cell

2

The total number of atoms per unit cell

38

The number of inequivalent sites per unit cell

10

Structure search

MP


Lattice parameters:

a (Å)

15.0544

b (Å)

4.0442

c (Å)

7.0172

α (deg.)

90.000

β (deg.)

112.813

γ (deg.)

90.000

Volume (Å3)

393.814

Density (g/cm3)

6.130

Crystal structure visualization:


Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-83.3 meV/atom

Formation energy above hull

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: Mn10ZnN8

1 entry found

Compounds with the same elements: Mn-Zn-N

11 entries found

Binary compounds in Mn-Zn system

10 entries found

Binary compounds in Mn-N system

12 entries found

Binary compounds in Zn-N system

No entries found


Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

36.53 μB/cell

Averaged magnetic moment

0.96 μB/atom

Magnetic polarization, Js = μ0Ms

1.08 T (= 859.4 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 Mn 4i 0.806074 0.000000 0.803490 -1.60 . .
2 Mn 4i 0.693926 0.500000 0.196510 -1.60 . .
3 Mn 4i 0.966174 0.000000 0.716069 2.43 . .
4 Mn 4i 0.533826 0.500000 0.283931 2.43 . .
5 Mn 4i 0.681262 0.000000 0.411291 2.27 . .
6 Mn 4i 0.818738 0.500000 0.588709 2.27 . .
7 Mn 4i 0.593301 0.000000 0.980924 2.33 . .
8 Mn 4i 0.906699 0.500000 0.019076 2.33 . .
9 Mn 4i 0.799516 0.000000 0.160836 2.43 . .
10 Mn 4i 0.700484 0.500000 0.839164 2.43 . .
11 Mn 4i 0.306074 0.500000 0.803490 -1.60 . .
12 Mn 4i 0.193926 0.000000 0.196510 -1.60 . .
13 Mn 4i 0.466174 0.500000 0.716069 2.43 . .
14 Mn 4i 0.033826 0.000000 0.283931 2.43 . .
15 Mn 4i 0.181262 0.500000 0.411291 2.27 . .
16 Mn 4i 0.318738 0.000000 0.588709 2.27 . .
17 Mn 4i 0.093301 0.500000 0.980924 2.33 . .
18 Mn 4i 0.406699 0.000000 0.019076 2.33 . .
19 Mn 4i 0.299516 0.500000 0.160836 2.43 . .
20 Mn 4i 0.200484 0.000000 0.839164 2.43 . .
21 Zn 2d 0.000000 0.500000 0.500000 -0.03 . .
22 Zn 2d 0.500000 0.000000 0.500000 -0.03 . .
23 N 4i 0.907597 0.000000 0.062308 -0.03 . .
24 N 4i 0.592403 0.500000 0.937692 -0.03 . .
25 N 4i 0.824211 0.000000 0.552146 0.02 . .
26 N 4i 0.675789 0.500000 0.447854 0.02 . .
27 N 4i 0.696650 0.000000 0.863738 -0.05 . .
28 N 4i 0.803350 0.500000 0.136262 -0.05 . .
29 N 4i 0.544870 0.000000 0.221948 -0.04 . .
30 N 4i 0.955130 0.500000 0.778052 -0.04 . .
31 N 4i 0.407597 0.500000 0.062308 -0.03 . .
32 N 4i 0.092403 0.000000 0.937692 -0.03 . .
33 N 4i 0.324211 0.500000 0.552146 0.02 . .
34 N 4i 0.175789 0.000000 0.447854 0.02 . .
35 N 4i 0.196650 0.500000 0.863738 -0.05 . .
36 N 4i 0.303350 0.000000 0.136262 -0.05 . .
37 N 4i 0.044870 0.500000 0.221948 -0.04 . .
38 N 4i 0.455130 0.000000 0.778052 -0.04 . .
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.)

Site-resolved magnetic moments:

Local magnetic moments

Pair-wise magnetic data:

site i site j distance (Å) Jij (meV)
1 Mn 4i 2 Mn 4i 4.26 .
1 Mn 4i 3 Mn 4i 2.71 .
1 Mn 4i 4 Mn 4i 4.75 .
1 Mn 4i 5 Mn 4i 2.66 .
1 Mn 4i 6 Mn 4i 2.57 .
1 Mn 4i 7 Mn 4i 3.86 .
1 Mn 4i 8 Mn 4i 2.63 .
1 Mn 4i 9 Mn 4i 2.55 .
1 Mn 4i 10 Mn 4i 2.64 .
1 Mn 4i 11 Mn 4i 7.79 .
1 Mn 4i 12 Mn 4i 5.40 .
1 Mn 4i 13 Mn 4i 5.31 .
1 Mn 4i 14 Mn 4i 3.76 .
1 Mn 4i 15 Mn 4i 5.96 .
1 Mn 4i 16 Mn 4i 6.89 .
1 Mn 4i 17 Mn 4i 4.49 .
1 Mn 4i 18 Mn 4i 6.39 .
1 Mn 4i 19 Mn 4i 7.15 .
1 Mn 4i 20 Mn 4i 5.85 .
1 Mn 4i 21 Zn 2d 4.69 .
1 Mn 4i 22 Zn 2d 4.26 .
1 Mn 4i 23 N 4i 1.87 .
1 Mn 4i 24 N 4i 4.20 .
1 Mn 4i 25 N 4i 1.89 .
1 Mn 4i 26 N 4i 3.22 .
1 Mn 4i 27 N 4i 1.85 .
1 Mn 4i 28 N 4i 3.10 .
1 Mn 4i 29 N 4i 4.44 .
1 Mn 4i 30 N 4i 3.08 .
1 Mn 4i 31 N 4i 6.55 .
1 Mn 4i 32 N 4i 4.04 .
1 Mn 4i 33 N 4i 7.06 .
1 Mn 4i 34 N 4i 5.65 .
1 Mn 4i 35 N 4i 6.08 .
1 Mn 4i 36 N 4i 6.92 .
1 Mn 4i 37 N 4i 4.18 .
1 Mn 4i 38 N 4i 5.22 .
2 Mn 4i 3 Mn 4i 4.75 .
2 Mn 4i 4 Mn 4i 2.71 .
2 Mn 4i 5 Mn 4i 2.57 .
2 Mn 4i 6 Mn 4i 2.66 .
2 Mn 4i 7 Mn 4i 2.63 .
2 Mn 4i 8 Mn 4i 3.86 .
2 Mn 4i 9 Mn 4i 2.64 .
2 Mn 4i 10 Mn 4i 2.55 .
2 Mn 4i 11 Mn 4i 5.40 .
2 Mn 4i 12 Mn 4i 7.79 .
2 Mn 4i 13 Mn 4i 3.76 .
2 Mn 4i 14 Mn 4i 5.31 .
2 Mn 4i 15 Mn 4i 6.89 .
2 Mn 4i 16 Mn 4i 5.96 .
2 Mn 4i 17 Mn 4i 6.39 .
2 Mn 4i 18 Mn 4i 4.49 .
2 Mn 4i 19 Mn 4i 5.85 .
2 Mn 4i 20 Mn 4i 7.15 .
2 Mn 4i 21 Zn 2d 4.26 .
2 Mn 4i 22 Zn 2d 4.69 .
2 Mn 4i 23 N 4i 4.20 .
2 Mn 4i 24 N 4i 1.87 .
2 Mn 4i 25 N 4i 3.22 .
2 Mn 4i 26 N 4i 1.89 .
2 Mn 4i 27 N 4i 3.10 .
2 Mn 4i 28 N 4i 1.85 .
2 Mn 4i 29 N 4i 3.08 .
2 Mn 4i 30 N 4i 4.44 .
2 Mn 4i 31 N 4i 4.04 .
2 Mn 4i 32 N 4i 6.55 .
2 Mn 4i 33 N 4i 5.65 .
2 Mn 4i 34 N 4i 7.06 .
2 Mn 4i 35 N 4i 6.92 .
2 Mn 4i 36 N 4i 6.08 .
2 Mn 4i 37 N 4i 5.22 .
2 Mn 4i 38 N 4i 4.18 .
3 Mn 4i 4 Mn 4i 6.35 .
3 Mn 4i 5 Mn 4i 3.98 .
3 Mn 4i 6 Mn 4i 2.88 .
3 Mn 4i 7 Mn 4i 5.97 .
3 Mn 4i 8 Mn 4i 3.30 .
3 Mn 4i 9 Mn 4i 3.73 .
3 Mn 4i 10 Mn 4i 4.85 .
3 Mn 4i 11 Mn 4i 5.31 .
3 Mn 4i 12 Mn 4i 3.76 .
3 Mn 4i 13 Mn 4i 7.79 .
3 Mn 4i 14 Mn 4i 3.55 .
3 Mn 4i 15 Mn 4i 4.95 .
3 Mn 4i 16 Mn 4i 5.71 .
3 Mn 4i 17 Mn 4i 2.91 .
3 Mn 4i 18 Mn 4i 6.13 .
3 Mn 4i 19 Mn 4i 5.18 .
3 Mn 4i 20 Mn 4i 3.29 .
3 Mn 4i 21 Zn 2d 2.69 .
3 Mn 4i 22 Zn 2d 6.58 .
3 Mn 4i 23 N 4i 2.89 .
3 Mn 4i 24 N 4i 6.46 .
3 Mn 4i 25 N 4i 2.00 .
3 Mn 4i 26 N 4i 4.51 .
3 Mn 4i 27 N 4i 4.56 .
3 Mn 4i 28 N 4i 4.35 .
3 Mn 4i 29 N 4i 5.93 .
3 Mn 4i 30 N 4i 2.09 .
3 Mn 4i 31 N 4i 6.45 .
3 Mn 4i 32 N 4i 1.93 .
3 Mn 4i 33 N 4i 6.27 .
3 Mn 4i 34 N 4i 4.26 .
3 Mn 4i 35 N 4i 3.80 .
3 Mn 4i 36 N 4i 4.78 .
3 Mn 4i 37 N 4i 3.85 .
3 Mn 4i 38 N 4i 7.20 .
4 Mn 4i 5 Mn 4i 2.88 .
4 Mn 4i 6 Mn 4i 3.98 .
4 Mn 4i 7 Mn 4i 3.30 .
4 Mn 4i 8 Mn 4i 5.97 .
4 Mn 4i 9 Mn 4i 4.85 .
4 Mn 4i 10 Mn 4i 3.73 .
4 Mn 4i 11 Mn 4i 3.76 .
4 Mn 4i 12 Mn 4i 5.31 .
4 Mn 4i 13 Mn 4i 3.55 .
4 Mn 4i 14 Mn 4i 7.79 .
4 Mn 4i 15 Mn 4i 5.71 .
4 Mn 4i 16 Mn 4i 4.95 .
4 Mn 4i 17 Mn 4i 6.13 .
4 Mn 4i 18 Mn 4i 2.91 .
4 Mn 4i 19 Mn 4i 3.29 .
4 Mn 4i 20 Mn 4i 5.18 .
4 Mn 4i 21 Zn 2d 6.58 .
4 Mn 4i 22 Zn 2d 2.69 .
4 Mn 4i 23 N 4i 6.46 .
4 Mn 4i 24 N 4i 2.89 .
4 Mn 4i 25 N 4i 4.51 .
4 Mn 4i 26 N 4i 2.00 .
4 Mn 4i 27 N 4i 4.35 .
4 Mn 4i 28 N 4i 4.56 .
4 Mn 4i 29 N 4i 2.09 .
4 Mn 4i 30 N 4i 5.93 .
4 Mn 4i 31 N 4i 1.93 .
4 Mn 4i 32 N 4i 6.45 .
4 Mn 4i 33 N 4i 4.26 .
4 Mn 4i 34 N 4i 6.27 .
4 Mn 4i 35 N 4i 4.78 .
4 Mn 4i 36 N 4i 3.80 .
4 Mn 4i 37 N 4i 7.20 .
4 Mn 4i 38 N 4i 3.85 .
5 Mn 4i 6 Mn 4i 2.82 .
5 Mn 4i 7 Mn 4i 2.79 .
5 Mn 4i 8 Mn 4i 4.75 .
5 Mn 4i 9 Mn 4i 2.95 .
5 Mn 4i 10 Mn 4i 3.54 .
5 Mn 4i 11 Mn 4i 5.96 .
5 Mn 4i 12 Mn 4i 6.89 .
5 Mn 4i 13 Mn 4i 4.95 .
5 Mn 4i 14 Mn 4i 5.71 .
5 Mn 4i 15 Mn 4i 7.79 .
5 Mn 4i 16 Mn 4i 6.05 .
5 Mn 4i 17 Mn 4i 6.27 .
5 Mn 4i 18 Mn 4i 3.98 .
5 Mn 4i 19 Mn 4i 5.69 .
5 Mn 4i 20 Mn 4i 6.78 .
5 Mn 4i 21 Zn 2d 5.02 .
5 Mn 4i 22 Zn 2d 3.03 .
5 Mn 4i 23 N 4i 4.52 .
5 Mn 4i 24 N 4i 3.67 .
5 Mn 4i 25 N 4i 1.99 .
5 Mn 4i 26 N 4i 2.04 .
5 Mn 4i 27 N 4i 3.09 .
5 Mn 4i 28 N 4i 3.73 .
5 Mn 4i 29 N 4i 1.97 .
5 Mn 4i 30 N 4i 4.41 .
5 Mn 4i 31 N 4i 4.39 .
5 Mn 4i 32 N 4i 5.85 .
5 Mn 4i 33 N 4i 6.17 .
5 Mn 4i 34 N 4i 7.35 .
5 Mn 4i 35 N 4i 7.10 .
5 Mn 4i 36 N 4i 5.25 .
5 Mn 4i 37 N 4i 6.44 .
5 Mn 4i 38 N 4i 4.43 .
6 Mn 4i 7 Mn 4i 4.75 .
6 Mn 4i 8 Mn 4i 2.79 .
6 Mn 4i 9 Mn 4i 3.54 .
6 Mn 4i 10 Mn 4i 2.95 .
6 Mn 4i 11 Mn 4i 6.89 .
6 Mn 4i 12 Mn 4i 5.96 .
6 Mn 4i 13 Mn 4i 5.71 .
6 Mn 4i 14 Mn 4i 4.95 .
6 Mn 4i 15 Mn 4i 6.05 .
6 Mn 4i 16 Mn 4i 7.79 .
6 Mn 4i 17 Mn 4i 3.98 .
6 Mn 4i 18 Mn 4i 6.27 .
6 Mn 4i 19 Mn 4i 6.78 .
6 Mn 4i 20 Mn 4i 5.69 .
6 Mn 4i 21 Zn 2d 3.03 .
6 Mn 4i 22 Zn 2d 5.02 .
6 Mn 4i 23 N 4i 3.67 .
6 Mn 4i 24 N 4i 4.52 .
6 Mn 4i 25 N 4i 2.04 .
6 Mn 4i 26 N 4i 1.99 .
6 Mn 4i 27 N 4i 3.73 .
6 Mn 4i 28 N 4i 3.09 .
6 Mn 4i 29 N 4i 4.41 .
6 Mn 4i 30 N 4i 1.97 .
6 Mn 4i 31 N 4i 5.85 .
6 Mn 4i 32 N 4i 4.39 .
6 Mn 4i 33 N 4i 7.35 .
6 Mn 4i 34 N 4i 6.17 .
6 Mn 4i 35 N 4i 5.25 .
6 Mn 4i 36 N 4i 7.10 .
6 Mn 4i 37 N 4i 4.43 .
6 Mn 4i 38 N 4i 6.44 .
7 Mn 4i 8 Mn 4i 5.04 .
7 Mn 4i 9 Mn 4i 2.86 .
7 Mn 4i 10 Mn 4i 2.99 .
7 Mn 4i 11 Mn 4i 4.49 .
7 Mn 4i 12 Mn 4i 6.39 .
7 Mn 4i 13 Mn 4i 2.91 .
7 Mn 4i 14 Mn 4i 6.13 .
7 Mn 4i 15 Mn 4i 6.27 .
7 Mn 4i 16 Mn 4i 3.98 .
7 Mn 4i 17 Mn 4i 7.79 .
7 Mn 4i 18 Mn 4i 2.92 .
7 Mn 4i 19 Mn 4i 5.44 .
7 Mn 4i 20 Mn 4i 5.60 .
7 Mn 4i 21 Zn 2d 6.13 .
7 Mn 4i 22 Zn 2d 3.11 .
7 Mn 4i 23 N 4i 4.54 .
7 Mn 4i 24 N 4i 2.04 .
7 Mn 4i 25 N 4i 4.16 .
7 Mn 4i 26 N 4i 3.63 .
7 Mn 4i 27 N 4i 2.02 .
7 Mn 4i 28 N 4i 3.55 .
7 Mn 4i 29 N 4i 2.09 .
7 Mn 4i 30 N 4i 6.44 .
7 Mn 4i 31 N 4i 3.67 .
7 Mn 4i 32 N 4i 7.43 .
7 Mn 4i 33 N 4i 4.48 .
7 Mn 4i 34 N 4i 5.94 .
7 Mn 4i 35 N 4i 6.05 .
7 Mn 4i 36 N 4i 4.89 .
7 Mn 4i 37 N 4i 6.65 .
7 Mn 4i 38 N 4i 2.01 .
8 Mn 4i 9 Mn 4i 2.99 .
8 Mn 4i 10 Mn 4i 2.86 .
8 Mn 4i 11 Mn 4i 6.39 .
8 Mn 4i 12 Mn 4i 4.49 .
8 Mn 4i 13 Mn 4i 6.13 .
8 Mn 4i 14 Mn 4i 2.91 .
8 Mn 4i 15 Mn 4i 3.98 .
8 Mn 4i 16 Mn 4i 6.27 .
8 Mn 4i 17 Mn 4i 2.92 .
8 Mn 4i 18 Mn 4i 7.79 .
8 Mn 4i 19 Mn 4i 5.60 .
8 Mn 4i 20 Mn 4i 5.44 .
8 Mn 4i 21 Zn 2d 3.11 .
8 Mn 4i 22 Zn 2d 6.13 .
8 Mn 4i 23 N 4i 2.04 .
8 Mn 4i 24 N 4i 4.54 .
8 Mn 4i 25 N 4i 3.63 .
8 Mn 4i 26 N 4i 4.16 .
8 Mn 4i 27 N 4i 3.55 .
8 Mn 4i 28 N 4i 2.02 .
8 Mn 4i 29 N 4i 6.44 .
8 Mn 4i 30 N 4i 2.09 .
8 Mn 4i 31 N 4i 7.43 .
8 Mn 4i 32 N 4i 3.67 .
8 Mn 4i 33 N 4i 5.94 .
8 Mn 4i 34 N 4i 4.48 .
8 Mn 4i 35 N 4i 4.89 .
8 Mn 4i 36 N 4i 6.05 .
8 Mn 4i 37 N 4i 2.01 .
8 Mn 4i 38 N 4i 6.65 .
9 Mn 4i 10 Mn 4i 2.97 .
9 Mn 4i 11 Mn 4i 7.15 .
9 Mn 4i 12 Mn 4i 5.85 .
9 Mn 4i 13 Mn 4i 5.18 .
9 Mn 4i 14 Mn 4i 3.29 .
9 Mn 4i 15 Mn 4i 5.69 .
9 Mn 4i 16 Mn 4i 6.78 .
9 Mn 4i 17 Mn 4i 5.44 .
9 Mn 4i 18 Mn 4i 5.60 .
9 Mn 4i 19 Mn 4i 7.79 .
9 Mn 4i 20 Mn 4i 6.07 .
9 Mn 4i 21 Zn 2d 3.65 .
9 Mn 4i 22 Zn 2d 5.06 .
9 Mn 4i 23 N 4i 2.00 .
9 Mn 4i 24 N 4i 3.53 .
9 Mn 4i 25 N 4i 2.62 .
9 Mn 4i 26 N 4i 3.81 .
9 Mn 4i 27 N 4i 2.06 .
9 Mn 4i 28 N 4i 2.03 .
9 Mn 4i 29 N 4i 4.02 .
9 Mn 4i 30 N 4i 4.52 .
9 Mn 4i 31 N 4i 6.02 .
9 Mn 4i 32 N 4i 5.22 .
9 Mn 4i 33 N 4i 7.06 .
9 Mn 4i 34 N 4i 5.22 .
9 Mn 4i 35 N 4i 6.43 .
9 Mn 4i 36 N 4i 7.40 .
9 Mn 4i 37 N 4i 4.09 .
9 Mn 4i 38 N 4i 4.83 .
10 Mn 4i 11 Mn 4i 5.85 .
10 Mn 4i 12 Mn 4i 7.15 .
10 Mn 4i 13 Mn 4i 3.29 .
10 Mn 4i 14 Mn 4i 5.18 .
10 Mn 4i 15 Mn 4i 6.78 .
10 Mn 4i 16 Mn 4i 5.69 .
10 Mn 4i 17 Mn 4i 5.60 .
10 Mn 4i 18 Mn 4i 5.44 .
10 Mn 4i 19 Mn 4i 6.07 .
10 Mn 4i 20 Mn 4i 7.79 .
10 Mn 4i 21 Zn 2d 5.06 .
10 Mn 4i 22 Zn 2d 3.65 .
10 Mn 4i 23 N 4i 3.53 .
10 Mn 4i 24 N 4i 2.00 .
10 Mn 4i 25 N 4i 3.81 .
10 Mn 4i 26 N 4i 2.62 .
10 Mn 4i 27 N 4i 2.03 .
10 Mn 4i 28 N 4i 2.06 .
10 Mn 4i 29 N 4i 4.52 .
10 Mn 4i 30 N 4i 4.02 .
10 Mn 4i 31 N 4i 5.22 .
10 Mn 4i 32 N 4i 6.02 .
10 Mn 4i 33 N 4i 5.22 .
10 Mn 4i 34 N 4i 7.06 .
10 Mn 4i 35 N 4i 7.40 .
10 Mn 4i 36 N 4i 6.43 .
10 Mn 4i 37 N 4i 4.83 .
10 Mn 4i 38 N 4i 4.09 .
11 Mn 4i 12 Mn 4i 4.26 .
11 Mn 4i 13 Mn 4i 2.71 .
11 Mn 4i 14 Mn 4i 4.75 .
11 Mn 4i 15 Mn 4i 2.66 .
11 Mn 4i 16 Mn 4i 2.57 .
11 Mn 4i 17 Mn 4i 3.86 .
11 Mn 4i 18 Mn 4i 2.63 .
11 Mn 4i 19 Mn 4i 2.55 .
11 Mn 4i 20 Mn 4i 2.64 .
11 Mn 4i 21 Zn 2d 4.26 .
11 Mn 4i 22 Zn 2d 4.69 .
11 Mn 4i 23 N 4i 6.55 .
11 Mn 4i 24 N 4i 4.04 .
11 Mn 4i 25 N 4i 7.06 .
11 Mn 4i 26 N 4i 5.65 .
11 Mn 4i 27 N 4i 6.08 .
11 Mn 4i 28 N 4i 6.92 .
11 Mn 4i 29 N 4i 4.18 .
11 Mn 4i 30 N 4i 5.22 .
11 Mn 4i 31 N 4i 1.87 .
11 Mn 4i 32 N 4i 4.20 .
11 Mn 4i 33 N 4i 1.89 .
11 Mn 4i 34 N 4i 3.22 .
11 Mn 4i 35 N 4i 1.85 .
11 Mn 4i 36 N 4i 3.10 .
11 Mn 4i 37 N 4i 4.44 .
11 Mn 4i 38 N 4i 3.08 .
12 Mn 4i 13 Mn 4i 4.75 .
12 Mn 4i 14 Mn 4i 2.71 .
12 Mn 4i 15 Mn 4i 2.57 .
12 Mn 4i 16 Mn 4i 2.66 .
12 Mn 4i 17 Mn 4i 2.63 .
12 Mn 4i 18 Mn 4i 3.86 .
12 Mn 4i 19 Mn 4i 2.64 .
12 Mn 4i 20 Mn 4i 2.55 .
12 Mn 4i 21 Zn 2d 4.69 .
12 Mn 4i 22 Zn 2d 4.26 .
12 Mn 4i 23 N 4i 4.04 .
12 Mn 4i 24 N 4i 6.55 .
12 Mn 4i 25 N 4i 5.65 .
12 Mn 4i 26 N 4i 7.06 .
12 Mn 4i 27 N 4i 6.92 .
12 Mn 4i 28 N 4i 6.08 .
12 Mn 4i 29 N 4i 5.22 .
12 Mn 4i 30 N 4i 4.18 .
12 Mn 4i 31 N 4i 4.20 .
12 Mn 4i 32 N 4i 1.87 .
12 Mn 4i 33 N 4i 3.22 .
12 Mn 4i 34 N 4i 1.89 .
12 Mn 4i 35 N 4i 3.10 .
12 Mn 4i 36 N 4i 1.85 .
12 Mn 4i 37 N 4i 3.08 .
12 Mn 4i 38 N 4i 4.44 .
13 Mn 4i 14 Mn 4i 6.35 .
13 Mn 4i 15 Mn 4i 3.98 .
13 Mn 4i 16 Mn 4i 2.88 .
13 Mn 4i 17 Mn 4i 5.97 .
13 Mn 4i 18 Mn 4i 3.30 .
13 Mn 4i 19 Mn 4i 3.73 .
13 Mn 4i 20 Mn 4i 4.85 .
13 Mn 4i 21 Zn 2d 6.58 .
13 Mn 4i 22 Zn 2d 2.69 .
13 Mn 4i 23 N 4i 6.45 .
13 Mn 4i 24 N 4i 1.93 .
13 Mn 4i 25 N 4i 6.27 .
13 Mn 4i 26 N 4i 4.26 .
13 Mn 4i 27 N 4i 3.80 .
13 Mn 4i 28 N 4i 4.78 .
13 Mn 4i 29 N 4i 3.85 .
13 Mn 4i 30 N 4i 7.20 .
13 Mn 4i 31 N 4i 2.89 .
13 Mn 4i 32 N 4i 6.46 .
13 Mn 4i 33 N 4i 2.00 .
13 Mn 4i 34 N 4i 4.51 .
13 Mn 4i 35 N 4i 4.56 .
13 Mn 4i 36 N 4i 4.35 .
13 Mn 4i 37 N 4i 5.93 .
13 Mn 4i 38 N 4i 2.09 .
14 Mn 4i 15 Mn 4i 2.88 .
14 Mn 4i 16 Mn 4i 3.98 .
14 Mn 4i 17 Mn 4i 3.30 .
14 Mn 4i 18 Mn 4i 5.97 .
14 Mn 4i 19 Mn 4i 4.85 .
14 Mn 4i 20 Mn 4i 3.73 .
14 Mn 4i 21 Zn 2d 2.69 .
14 Mn 4i 22 Zn 2d 6.58 .
14 Mn 4i 23 N 4i 1.93 .
14 Mn 4i 24 N 4i 6.45 .
14 Mn 4i 25 N 4i 4.26 .
14 Mn 4i 26 N 4i 6.27 .
14 Mn 4i 27 N 4i 4.78 .
14 Mn 4i 28 N 4i 3.80 .
14 Mn 4i 29 N 4i 7.20 .
14 Mn 4i 30 N 4i 3.85 .
14 Mn 4i 31 N 4i 6.46 .
14 Mn 4i 32 N 4i 2.89 .
14 Mn 4i 33 N 4i 4.51 .
14 Mn 4i 34 N 4i 2.00 .
14 Mn 4i 35 N 4i 4.35 .
14 Mn 4i 36 N 4i 4.56 .
14 Mn 4i 37 N 4i 2.09 .
14 Mn 4i 38 N 4i 5.93 .
15 Mn 4i 16 Mn 4i 2.82 .
15 Mn 4i 17 Mn 4i 2.79 .
15 Mn 4i 18 Mn 4i 4.75 .
15 Mn 4i 19 Mn 4i 2.95 .
15 Mn 4i 20 Mn 4i 3.54 .
15 Mn 4i 21 Zn 2d 3.03 .
15 Mn 4i 22 Zn 2d 5.02 .
15 Mn 4i 23 N 4i 4.39 .
15 Mn 4i 24 N 4i 5.85 .
15 Mn 4i 25 N 4i 6.17 .
15 Mn 4i 26 N 4i 7.35 .
15 Mn 4i 27 N 4i 7.10 .
15 Mn 4i 28 N 4i 5.25 .
15 Mn 4i 29 N 4i 6.44 .
15 Mn 4i 30 N 4i 4.43 .
15 Mn 4i 31 N 4i 4.52 .
15 Mn 4i 32 N 4i 3.67 .
15 Mn 4i 33 N 4i 1.99 .
15 Mn 4i 34 N 4i 2.04 .
15 Mn 4i 35 N 4i 3.09 .
15 Mn 4i 36 N 4i 3.73 .
15 Mn 4i 37 N 4i 1.97 .
15 Mn 4i 38 N 4i 4.41 .
16 Mn 4i 17 Mn 4i 4.75 .
16 Mn 4i 18 Mn 4i 2.79 .
16 Mn 4i 19 Mn 4i 3.54 .
16 Mn 4i 20 Mn 4i 2.95 .
16 Mn 4i 21 Zn 2d 5.02 .
16 Mn 4i 22 Zn 2d 3.03 .
16 Mn 4i 23 N 4i 5.85 .
16 Mn 4i 24 N 4i 4.39 .
16 Mn 4i 25 N 4i 7.35 .
16 Mn 4i 26 N 4i 6.17 .
16 Mn 4i 27 N 4i 5.25 .
16 Mn 4i 28 N 4i 7.10 .
16 Mn 4i 29 N 4i 4.43 .
16 Mn 4i 30 N 4i 6.44 .
16 Mn 4i 31 N 4i 3.67 .
16 Mn 4i 32 N 4i 4.52 .
16 Mn 4i 33 N 4i 2.04 .
16 Mn 4i 34 N 4i 1.99 .
16 Mn 4i 35 N 4i 3.73 .
16 Mn 4i 36 N 4i 3.09 .
16 Mn 4i 37 N 4i 4.41 .
16 Mn 4i 38 N 4i 1.97 .
17 Mn 4i 18 Mn 4i 5.04 .
17 Mn 4i 19 Mn 4i 2.86 .
17 Mn 4i 20 Mn 4i 2.99 .
17 Mn 4i 21 Zn 2d 3.11 .
17 Mn 4i 22 Zn 2d 6.13 .
17 Mn 4i 23 N 4i 3.67 .
17 Mn 4i 24 N 4i 7.43 .
17 Mn 4i 25 N 4i 4.48 .
17 Mn 4i 26 N 4i 5.94 .
17 Mn 4i 27 N 4i 6.05 .
17 Mn 4i 28 N 4i 4.89 .
17 Mn 4i 29 N 4i 6.65 .
17 Mn 4i 30 N 4i 2.01 .
17 Mn 4i 31 N 4i 4.54 .
17 Mn 4i 32 N 4i 2.04 .
17 Mn 4i 33 N 4i 4.16 .
17 Mn 4i 34 N 4i 3.63 .
17 Mn 4i 35 N 4i 2.02 .
17 Mn 4i 36 N 4i 3.55 .
17 Mn 4i 37 N 4i 2.09 .
17 Mn 4i 38 N 4i 6.44 .
18 Mn 4i 19 Mn 4i 2.99 .
18 Mn 4i 20 Mn 4i 2.86 .
18 Mn 4i 21 Zn 2d 6.13 .
18 Mn 4i 22 Zn 2d 3.11 .
18 Mn 4i 23 N 4i 7.43 .
18 Mn 4i 24 N 4i 3.67 .
18 Mn 4i 25 N 4i 5.94 .
18 Mn 4i 26 N 4i 4.48 .
18 Mn 4i 27 N 4i 4.89 .
18 Mn 4i 28 N 4i 6.05 .
18 Mn 4i 29 N 4i 2.01 .
18 Mn 4i 30 N 4i 6.65 .
18 Mn 4i 31 N 4i 2.04 .
18 Mn 4i 32 N 4i 4.54 .
18 Mn 4i 33 N 4i 3.63 .
18 Mn 4i 34 N 4i 4.16 .
18 Mn 4i 35 N 4i 3.55 .
18 Mn 4i 36 N 4i 2.02 .
18 Mn 4i 37 N 4i 6.44 .
18 Mn 4i 38 N 4i 2.09 .
19 Mn 4i 20 Mn 4i 2.97 .
19 Mn 4i 21 Zn 2d 5.06 .
19 Mn 4i 22 Zn 2d 3.65 .
19 Mn 4i 23 N 4i 6.02 .
19 Mn 4i 24 N 4i 5.22 .
19 Mn 4i 25 N 4i 7.06 .
19 Mn 4i 26 N 4i 5.22 .
19 Mn 4i 27 N 4i 6.43 .
19 Mn 4i 28 N 4i 7.40 .
19 Mn 4i 29 N 4i 4.09 .
19 Mn 4i 30 N 4i 4.83 .
19 Mn 4i 31 N 4i 2.00 .
19 Mn 4i 32 N 4i 3.53 .
19 Mn 4i 33 N 4i 2.62 .
19 Mn 4i 34 N 4i 3.81 .
19 Mn 4i 35 N 4i 2.06 .
19 Mn 4i 36 N 4i 2.03 .
19 Mn 4i 37 N 4i 4.02 .
19 Mn 4i 38 N 4i 4.52 .
20 Mn 4i 21 Zn 2d 3.65 .
20 Mn 4i 22 Zn 2d 5.06 .
20 Mn 4i 23 N 4i 5.22 .
20 Mn 4i 24 N 4i 6.02 .
20 Mn 4i 25 N 4i 5.22 .
20 Mn 4i 26 N 4i 7.06 .
20 Mn 4i 27 N 4i 7.40 .
20 Mn 4i 28 N 4i 6.43 .
20 Mn 4i 29 N 4i 4.83 .
20 Mn 4i 30 N 4i 4.09 .
20 Mn 4i 31 N 4i 3.53 .
20 Mn 4i 32 N 4i 2.00 .
20 Mn 4i 33 N 4i 3.81 .
20 Mn 4i 34 N 4i 2.62 .
20 Mn 4i 35 N 4i 2.03 .
20 Mn 4i 36 N 4i 2.06 .
20 Mn 4i 37 N 4i 4.52 .
20 Mn 4i 38 N 4i 4.02 .
21 Zn 2d 22 Zn 2d 7.79 .
21 Zn 2d 23 N 4i 3.48 .
21 Zn 2d 24 N 4i 5.87 .
21 Zn 2d 25 N 4i 3.46 .
21 Zn 2d 26 N 4i 4.75 .
21 Zn 2d 27 N 4i 5.39 .
21 Zn 2d 28 N 4i 3.07 .
21 Zn 2d 29 N 4i 6.67 .
21 Zn 2d 30 N 4i 2.30 .
21 Zn 2d 31 N 4i 5.87 .
21 Zn 2d 32 N 4i 3.48 .
21 Zn 2d 33 N 4i 4.75 .
21 Zn 2d 34 N 4i 3.46 .
21 Zn 2d 35 N 4i 3.07 .
21 Zn 2d 36 N 4i 5.39 .
21 Zn 2d 37 N 4i 2.30 .
21 Zn 2d 38 N 4i 6.67 .
22 Zn 2d 23 N 4i 5.87 .
22 Zn 2d 24 N 4i 3.48 .
22 Zn 2d 25 N 4i 4.75 .
22 Zn 2d 26 N 4i 3.46 .
22 Zn 2d 27 N 4i 3.07 .
22 Zn 2d 28 N 4i 5.39 .
22 Zn 2d 29 N 4i 2.30 .
22 Zn 2d 30 N 4i 6.67 .
22 Zn 2d 31 N 4i 3.48 .
22 Zn 2d 32 N 4i 5.87 .
22 Zn 2d 33 N 4i 3.46 .
22 Zn 2d 34 N 4i 4.75 .
22 Zn 2d 35 N 4i 5.39 .
22 Zn 2d 36 N 4i 3.07 .
22 Zn 2d 37 N 4i 6.67 .
22 Zn 2d 38 N 4i 2.30 .
23 N 4i 24 N 4i 4.91 .
23 N 4i 25 N 4i 3.30 .
23 N 4i 26 N 4i 4.82 .
23 N 4i 27 N 4i 2.93 .
23 N 4i 28 N 4i 2.73 .
23 N 4i 29 N 4i 5.98 .
23 N 4i 30 N 4i 3.11 .
23 N 4i 31 N 4i 7.79 .
23 N 4i 32 N 4i 3.22 .
23 N 4i 33 N 4i 6.21 .
23 N 4i 34 N 4i 3.89 .
23 N 4i 35 N 4i 5.45 .
23 N 4i 36 N 4i 5.78 .
23 N 4i 37 N 4i 2.80 .
23 N 4i 38 N 4i 6.31 .
24 N 4i 25 N 4i 4.82 .
24 N 4i 26 N 4i 3.30 .
24 N 4i 27 N 4i 2.73 .
24 N 4i 28 N 4i 2.93 .
24 N 4i 29 N 4i 3.11 .
24 N 4i 30 N 4i 5.98 .
24 N 4i 31 N 4i 3.22 .
24 N 4i 32 N 4i 7.79 .
24 N 4i 33 N 4i 3.89 .
24 N 4i 34 N 4i 6.21 .
24 N 4i 35 N 4i 5.78 .
24 N 4i 36 N 4i 5.45 .
24 N 4i 37 N 4i 6.31 .
24 N 4i 38 N 4i 2.80 .
25 N 4i 26 N 4i 2.89 .
25 N 4i 27 N 4i 3.42 .
25 N 4i 28 N 4i 3.46 .
25 N 4i 29 N 4i 3.94 .
25 N 4i 30 N 4i 2.84 .
25 N 4i 31 N 4i 6.21 .
25 N 4i 32 N 4i 3.89 .
25 N 4i 33 N 4i 7.79 .
25 N 4i 34 N 4i 5.62 .
25 N 4i 35 N 4i 5.55 .
25 N 4i 36 N 4i 6.78 .
25 N 4i 37 N 4i 5.01 .
25 N 4i 38 N 4i 6.08 .
26 N 4i 27 N 4i 3.46 .
26 N 4i 28 N 4i 3.42 .
26 N 4i 29 N 4i 2.84 .
26 N 4i 30 N 4i 3.94 .
26 N 4i 31 N 4i 3.89 .
26 N 4i 32 N 4i 6.21 .
26 N 4i 33 N 4i 5.62 .
26 N 4i 34 N 4i 7.79 .
26 N 4i 35 N 4i 6.78 .
26 N 4i 36 N 4i 5.55 .
26 N 4i 37 N 4i 6.08 .
26 N 4i 38 N 4i 5.01 .
27 N 4i 28 N 4i 2.82 .
27 N 4i 29 N 4i 4.00 .
27 N 4i 30 N 4i 4.63 .
27 N 4i 31 N 4i 5.45 .
27 N 4i 32 N 4i 5.78 .
27 N 4i 33 N 4i 5.55 .
27 N 4i 34 N 4i 6.78 .
27 N 4i 35 N 4i 7.79 .
27 N 4i 36 N 4i 6.14 .
27 N 4i 37 N 4i 5.26 .
27 N 4i 38 N 4i 3.45 .
28 N 4i 29 N 4i 4.63 .
28 N 4i 30 N 4i 4.00 .
28 N 4i 31 N 4i 5.78 .
28 N 4i 32 N 4i 5.45 .
28 N 4i 33 N 4i 6.78 .
28 N 4i 34 N 4i 5.55 .
28 N 4i 35 N 4i 6.14 .
28 N 4i 36 N 4i 7.79 .
28 N 4i 37 N 4i 3.45 .
28 N 4i 38 N 4i 5.26 .
29 N 4i 30 N 4i 6.23 .
29 N 4i 31 N 4i 2.80 .
29 N 4i 32 N 4i 6.31 .
29 N 4i 33 N 4i 5.01 .
29 N 4i 34 N 4i 6.08 .
29 N 4i 35 N 4i 5.26 .
29 N 4i 36 N 4i 3.45 .
29 N 4i 37 N 4i 7.79 .
29 N 4i 38 N 4i 2.87 .
30 N 4i 31 N 4i 6.31 .
30 N 4i 32 N 4i 2.80 .
30 N 4i 33 N 4i 6.08 .
30 N 4i 34 N 4i 5.01 .
30 N 4i 35 N 4i 3.45 .
30 N 4i 36 N 4i 5.26 .
30 N 4i 37 N 4i 2.87 .
30 N 4i 38 N 4i 7.79 .
31 N 4i 32 N 4i 4.91 .
31 N 4i 33 N 4i 3.30 .
31 N 4i 34 N 4i 4.82 .
31 N 4i 35 N 4i 2.93 .
31 N 4i 36 N 4i 2.73 .
31 N 4i 37 N 4i 5.98 .
31 N 4i 38 N 4i 3.11 .
32 N 4i 33 N 4i 4.82 .
32 N 4i 34 N 4i 3.30 .
32 N 4i 35 N 4i 2.73 .
32 N 4i 36 N 4i 2.93 .
32 N 4i 37 N 4i 3.11 .
32 N 4i 38 N 4i 5.98 .
33 N 4i 34 N 4i 2.89 .
33 N 4i 35 N 4i 3.42 .
33 N 4i 36 N 4i 3.46 .
33 N 4i 37 N 4i 3.94 .
33 N 4i 38 N 4i 2.84 .
34 N 4i 35 N 4i 3.46 .
34 N 4i 36 N 4i 3.42 .
34 N 4i 37 N 4i 2.84 .
34 N 4i 38 N 4i 3.94 .
35 N 4i 36 N 4i 2.82 .
35 N 4i 37 N 4i 4.00 .
35 N 4i 38 N 4i 4.63 .
36 N 4i 37 N 4i 4.63 .
36 N 4i 38 N 4i 4.00 .
37 N 4i 38 N 4i 6.23 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
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-1246108


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