Material:

Mn10CuN8

ID:

MMD-2987

Explore database:

Compounds with the same formula: Mn10CuN8 (1 entry found)
Compounds with the same elements: Mn-Cu-N (5 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

Mn10CuN8

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)

14.8396

b (Å)

4.0519

c (Å)

6.5664

α (deg.)

90.000

β (deg.)

106.694

γ (deg.)

90.000

Volume (Å3)

378.185

Density (g/cm3)

6.366

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-179.9 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: Mn10CuN8

1 entry found

Compounds with the same elements: Mn-Cu-N

5 entries found

Binary compounds in Mn-Cu system

2 entries found

Binary compounds in Mn-N system

12 entries found

Binary compounds in Cu-N system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

36.88 μB/cell

Averaged magnetic moment

0.97 μB/atom

Magnetic polarization, Js = μ0Ms

1.14 T (= 907.2 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 4i 0.789187 0.000000 0.827304 -2.10 . .
2 Mn 4i 0.710813 0.500000 0.172696 -2.10 . .
3 Mn 4i 0.960485 0.000000 0.768720 2.54 . .
4 Mn 4i 0.539515 0.500000 0.231280 2.54 . .
5 Mn 4i 0.675283 0.000000 0.431121 2.45 . .
6 Mn 4i 0.824717 0.500000 0.568879 2.45 . .
7 Mn 4i 0.595577 0.000000 0.961340 2.54 . .
8 Mn 4i 0.904423 0.500000 0.038660 2.54 . .
9 Mn 4i 0.847828 0.000000 0.285402 2.36 . .
10 Mn 4i 0.652172 0.500000 0.714598 2.36 . .
11 Mn 4i 0.289187 0.500000 0.827304 -2.10 . .
12 Mn 4i 0.210813 0.000000 0.172696 -2.10 . .
13 Mn 4i 0.460485 0.500000 0.768720 2.54 . .
14 Mn 4i 0.039515 0.000000 0.231280 2.54 . .
15 Mn 4i 0.175283 0.500000 0.431121 2.45 . .
16 Mn 4i 0.324717 0.000000 0.568879 2.45 . .
17 Mn 4i 0.095577 0.500000 0.961340 2.54 . .
18 Mn 4i 0.404423 0.000000 0.038660 2.54 . .
19 Mn 4i 0.347828 0.500000 0.285402 2.36 . .
20 Mn 4i 0.152172 0.000000 0.714598 2.36 . .
21 Cu 2d 0.000000 0.500000 0.500000 0.10 . .
22 Cu 2d 0.500000 0.000000 0.500000 0.10 . .
23 N 4i 0.904583 0.000000 0.047680 0.04 . .
24 N 4i 0.595417 0.500000 0.952320 0.04 . .
25 N 4i 0.823303 0.000000 0.569438 0.02 . .
26 N 4i 0.676697 0.500000 0.430562 0.02 . .
27 N 4i 0.656603 0.000000 0.728579 0.04 . .
28 N 4i 0.843397 0.500000 0.271421 0.04 . .
29 N 4i 0.546610 0.000000 0.230141 0.04 . .
30 N 4i 0.953390 0.500000 0.769859 0.04 . .
31 N 4i 0.404583 0.500000 0.047680 0.04 . .
32 N 4i 0.095417 0.000000 0.952320 0.04 . .
33 N 4i 0.323303 0.500000 0.569438 0.02 . .
34 N 4i 0.176697 0.000000 0.430562 0.02 . .
35 N 4i 0.156603 0.500000 0.728579 0.04 . .
36 N 4i 0.343397 0.000000 0.271421 0.04 . .
37 N 4i 0.046610 0.500000 0.230141 0.04 . .
38 N 4i 0.453390 0.000000 0.769859 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.)
Terms and conditions

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 3.48 .
1 Mn 4i 3 Mn 4i 2.68 .
1 Mn 4i 4 Mn 4i 4.98 .
1 Mn 4i 5 Mn 4i 2.66 .
1 Mn 4i 6 Mn 4i 2.79 .
1 Mn 4i 7 Mn 4i 3.24 .
1 Mn 4i 8 Mn 4i 2.76 .
1 Mn 4i 9 Mn 4i 2.88 .
1 Mn 4i 10 Mn 4i 2.81 .
1 Mn 4i 11 Mn 4i 7.69 .
1 Mn 4i 12 Mn 4i 6.01 .
1 Mn 4i 13 Mn 4i 5.19 .
1 Mn 4i 14 Mn 4i 3.90 .
1 Mn 4i 15 Mn 4i 6.29 .
1 Mn 4i 16 Mn 4i 6.61 .
1 Mn 4i 17 Mn 4i 4.82 .
1 Mn 4i 18 Mn 4i 6.25 .
1 Mn 4i 19 Mn 4i 6.80 .
1 Mn 4i 20 Mn 4i 5.64 .
1 Mn 4i 21 Cu 2d 4.73 .
1 Mn 4i 22 Cu 2d 4.21 .
1 Mn 4i 23 N 4i 1.90 .
1 Mn 4i 24 N 4i 3.80 .
1 Mn 4i 25 N 4i 1.90 .
1 Mn 4i 26 N 4i 3.34 .
1 Mn 4i 27 N 4i 1.89 .
1 Mn 4i 28 N 4i 3.45 .
1 Mn 4i 29 N 4i 4.50 .
1 Mn 4i 30 N 4i 3.27 .
1 Mn 4i 31 N 4i 6.60 .
1 Mn 4i 32 N 4i 4.38 .
1 Mn 4i 33 N 4i 6.93 .
1 Mn 4i 34 N 4i 5.97 .
1 Mn 4i 35 N 4i 6.02 .
1 Mn 4i 36 N 4i 6.57 .
1 Mn 4i 37 N 4i 4.46 .
1 Mn 4i 38 N 4i 4.89 .
2 Mn 4i 3 Mn 4i 4.98 .
2 Mn 4i 4 Mn 4i 2.68 .
2 Mn 4i 5 Mn 4i 2.79 .
2 Mn 4i 6 Mn 4i 2.66 .
2 Mn 4i 7 Mn 4i 2.76 .
2 Mn 4i 8 Mn 4i 3.24 .
2 Mn 4i 9 Mn 4i 2.81 .
2 Mn 4i 10 Mn 4i 2.88 .
2 Mn 4i 11 Mn 4i 6.01 .
2 Mn 4i 12 Mn 4i 7.69 .
2 Mn 4i 13 Mn 4i 3.90 .
2 Mn 4i 14 Mn 4i 5.19 .
2 Mn 4i 15 Mn 4i 6.61 .
2 Mn 4i 16 Mn 4i 6.29 .
2 Mn 4i 17 Mn 4i 6.25 .
2 Mn 4i 18 Mn 4i 4.82 .
2 Mn 4i 19 Mn 4i 5.64 .
2 Mn 4i 20 Mn 4i 6.80 .
2 Mn 4i 21 Cu 2d 4.21 .
2 Mn 4i 22 Cu 2d 4.73 .
2 Mn 4i 23 N 4i 3.80 .
2 Mn 4i 24 N 4i 1.90 .
2 Mn 4i 25 N 4i 3.34 .
2 Mn 4i 26 N 4i 1.90 .
2 Mn 4i 27 N 4i 3.45 .
2 Mn 4i 28 N 4i 1.89 .
2 Mn 4i 29 N 4i 3.27 .
2 Mn 4i 30 N 4i 4.50 .
2 Mn 4i 31 N 4i 4.38 .
2 Mn 4i 32 N 4i 6.60 .
2 Mn 4i 33 N 4i 5.97 .
2 Mn 4i 34 N 4i 6.93 .
2 Mn 4i 35 N 4i 6.57 .
2 Mn 4i 36 N 4i 6.02 .
2 Mn 4i 37 N 4i 4.89 .
2 Mn 4i 38 N 4i 4.46 .
3 Mn 4i 4 Mn 4i 6.55 .
3 Mn 4i 5 Mn 4i 4.18 .
3 Mn 4i 6 Mn 4i 2.89 .
3 Mn 4i 7 Mn 4i 5.90 .
3 Mn 4i 8 Mn 4i 2.96 .
3 Mn 4i 9 Mn 4i 3.13 .
3 Mn 4i 10 Mn 4i 4.92 .
3 Mn 4i 11 Mn 4i 5.19 .
3 Mn 4i 12 Mn 4i 3.90 .
3 Mn 4i 13 Mn 4i 7.69 .
3 Mn 4i 14 Mn 4i 2.92 .
3 Mn 4i 15 Mn 4i 4.82 .
3 Mn 4i 16 Mn 4i 5.92 .
3 Mn 4i 17 Mn 4i 2.88 .
3 Mn 4i 18 Mn 4i 6.31 .
3 Mn 4i 19 Mn 4i 6.12 .
3 Mn 4i 20 Mn 4i 2.97 .
3 Mn 4i 21 Cu 2d 2.86 .
3 Mn 4i 22 Cu 2d 6.55 .
3 Mn 4i 23 N 4i 2.22 .
3 Mn 4i 24 N 4i 6.22 .
3 Mn 4i 25 N 4i 2.08 .
3 Mn 4i 26 N 4i 4.63 .
3 Mn 4i 27 N 4i 4.44 .
3 Mn 4i 28 N 4i 3.81 .
3 Mn 4i 29 N 4i 6.14 .
3 Mn 4i 30 N 4i 2.03 .
3 Mn 4i 31 N 4i 6.63 .
3 Mn 4i 32 N 4i 2.02 .
3 Mn 4i 33 N 4i 6.23 .
3 Mn 4i 34 N 4i 4.40 .
3 Mn 4i 35 N 4i 3.62 .
3 Mn 4i 36 N 4i 5.69 .
3 Mn 4i 37 N 4i 3.56 .
3 Mn 4i 38 N 4i 7.31 .
4 Mn 4i 5 Mn 4i 2.89 .
4 Mn 4i 6 Mn 4i 4.18 .
4 Mn 4i 7 Mn 4i 2.96 .
4 Mn 4i 8 Mn 4i 5.90 .
4 Mn 4i 9 Mn 4i 4.92 .
4 Mn 4i 10 Mn 4i 3.13 .
4 Mn 4i 11 Mn 4i 3.90 .
4 Mn 4i 12 Mn 4i 5.19 .
4 Mn 4i 13 Mn 4i 2.92 .
4 Mn 4i 14 Mn 4i 7.69 .
4 Mn 4i 15 Mn 4i 5.92 .
4 Mn 4i 16 Mn 4i 4.82 .
4 Mn 4i 17 Mn 4i 6.31 .
4 Mn 4i 18 Mn 4i 2.88 .
4 Mn 4i 19 Mn 4i 2.97 .
4 Mn 4i 20 Mn 4i 6.12 .
4 Mn 4i 21 Cu 2d 6.55 .
4 Mn 4i 22 Cu 2d 2.86 .
4 Mn 4i 23 N 4i 6.22 .
4 Mn 4i 24 N 4i 2.22 .
4 Mn 4i 25 N 4i 4.63 .
4 Mn 4i 26 N 4i 2.08 .
4 Mn 4i 27 N 4i 3.81 .
4 Mn 4i 28 N 4i 4.44 .
4 Mn 4i 29 N 4i 2.03 .
4 Mn 4i 30 N 4i 6.14 .
4 Mn 4i 31 N 4i 2.02 .
4 Mn 4i 32 N 4i 6.63 .
4 Mn 4i 33 N 4i 4.40 .
4 Mn 4i 34 N 4i 6.23 .
4 Mn 4i 35 N 4i 5.69 .
4 Mn 4i 36 N 4i 3.62 .
4 Mn 4i 37 N 4i 7.31 .
4 Mn 4i 38 N 4i 3.56 .
5 Mn 4i 6 Mn 4i 2.95 .
5 Mn 4i 7 Mn 4i 2.97 .
5 Mn 4i 8 Mn 4i 4.88 .
5 Mn 4i 9 Mn 4i 2.98 .
5 Mn 4i 10 Mn 4i 2.84 .
5 Mn 4i 11 Mn 4i 6.29 .
5 Mn 4i 12 Mn 4i 6.61 .
5 Mn 4i 13 Mn 4i 4.82 .
5 Mn 4i 14 Mn 4i 5.92 .
5 Mn 4i 15 Mn 4i 7.69 .
5 Mn 4i 16 Mn 4i 5.53 .
5 Mn 4i 17 Mn 4i 6.53 .
5 Mn 4i 18 Mn 4i 4.10 .
5 Mn 4i 19 Mn 4i 5.10 .
5 Mn 4i 20 Mn 4i 6.78 .
5 Mn 4i 21 Cu 2d 5.13 .
5 Mn 4i 22 Cu 2d 2.77 .
5 Mn 4i 23 N 4i 4.48 .
5 Mn 4i 24 N 4i 3.64 .
5 Mn 4i 25 N 4i 2.12 .
5 Mn 4i 26 N 4i 2.03 .
5 Mn 4i 27 N 4i 2.05 .
5 Mn 4i 28 N 4i 3.60 .
5 Mn 4i 29 N 4i 1.98 .
5 Mn 4i 30 N 4i 4.56 .
5 Mn 4i 31 N 4i 4.56 .
5 Mn 4i 32 N 4i 6.19 .
5 Mn 4i 33 N 4i 5.91 .
5 Mn 4i 34 N 4i 7.40 .
5 Mn 4i 35 N 4i 7.14 .
5 Mn 4i 36 N 4i 4.73 .
5 Mn 4i 37 N 4i 6.36 .
5 Mn 4i 38 N 4i 4.47 .
6 Mn 4i 7 Mn 4i 4.88 .
6 Mn 4i 8 Mn 4i 2.97 .
6 Mn 4i 9 Mn 4i 2.84 .
6 Mn 4i 10 Mn 4i 2.98 .
6 Mn 4i 11 Mn 4i 6.61 .
6 Mn 4i 12 Mn 4i 6.29 .
6 Mn 4i 13 Mn 4i 5.92 .
6 Mn 4i 14 Mn 4i 4.82 .
6 Mn 4i 15 Mn 4i 5.53 .
6 Mn 4i 16 Mn 4i 7.69 .
6 Mn 4i 17 Mn 4i 4.10 .
6 Mn 4i 18 Mn 4i 6.53 .
6 Mn 4i 19 Mn 4i 6.78 .
6 Mn 4i 20 Mn 4i 5.10 .
6 Mn 4i 21 Cu 2d 2.77 .
6 Mn 4i 22 Cu 2d 5.13 .
6 Mn 4i 23 N 4i 3.64 .
6 Mn 4i 24 N 4i 4.48 .
6 Mn 4i 25 N 4i 2.03 .
6 Mn 4i 26 N 4i 2.12 .
6 Mn 4i 27 N 4i 3.60 .
6 Mn 4i 28 N 4i 2.05 .
6 Mn 4i 29 N 4i 4.56 .
6 Mn 4i 30 N 4i 1.98 .
6 Mn 4i 31 N 4i 6.19 .
6 Mn 4i 32 N 4i 4.56 .
6 Mn 4i 33 N 4i 7.40 .
6 Mn 4i 34 N 4i 5.91 .
6 Mn 4i 35 N 4i 4.73 .
6 Mn 4i 36 N 4i 7.14 .
6 Mn 4i 37 N 4i 4.47 .
6 Mn 4i 38 N 4i 6.36 .
7 Mn 4i 8 Mn 4i 4.90 .
7 Mn 4i 9 Mn 4i 3.74 .
7 Mn 4i 10 Mn 4i 2.87 .
7 Mn 4i 11 Mn 4i 4.82 .
7 Mn 4i 12 Mn 4i 6.25 .
7 Mn 4i 13 Mn 4i 2.88 .
7 Mn 4i 14 Mn 4i 6.31 .
7 Mn 4i 15 Mn 4i 6.53 .
7 Mn 4i 16 Mn 4i 4.10 .
7 Mn 4i 17 Mn 4i 7.69 .
7 Mn 4i 18 Mn 4i 3.02 .
7 Mn 4i 19 Mn 4i 5.16 .
7 Mn 4i 20 Mn 4i 6.31 .
7 Mn 4i 21 Cu 2d 6.36 .
7 Mn 4i 22 Cu 2d 2.95 .
7 Mn 4i 23 N 4i 4.46 .
7 Mn 4i 24 N 4i 2.03 .
7 Mn 4i 25 N 4i 4.43 .
7 Mn 4i 26 N 4i 3.59 .
7 Mn 4i 27 N 4i 1.99 .
7 Mn 4i 28 N 4i 4.18 .
7 Mn 4i 29 N 4i 2.09 .
7 Mn 4i 30 N 4i 6.14 .
7 Mn 4i 31 N 4i 3.66 .
7 Mn 4i 32 N 4i 7.41 .
7 Mn 4i 33 N 4i 4.59 .
7 Mn 4i 34 N 4i 6.19 .
7 Mn 4i 35 N 4i 6.57 .
7 Mn 4i 36 N 4i 4.75 .
7 Mn 4i 37 N 4i 6.73 .
7 Mn 4i 38 N 4i 2.12 .
8 Mn 4i 9 Mn 4i 2.87 .
8 Mn 4i 10 Mn 4i 3.74 .
8 Mn 4i 11 Mn 4i 6.25 .
8 Mn 4i 12 Mn 4i 4.82 .
8 Mn 4i 13 Mn 4i 6.31 .
8 Mn 4i 14 Mn 4i 2.88 .
8 Mn 4i 15 Mn 4i 4.10 .
8 Mn 4i 16 Mn 4i 6.53 .
8 Mn 4i 17 Mn 4i 3.02 .
8 Mn 4i 18 Mn 4i 7.69 .
8 Mn 4i 19 Mn 4i 6.31 .
8 Mn 4i 20 Mn 4i 5.16 .
8 Mn 4i 21 Cu 2d 2.95 .
8 Mn 4i 22 Cu 2d 6.36 .
8 Mn 4i 23 N 4i 2.03 .
8 Mn 4i 24 N 4i 4.46 .
8 Mn 4i 25 N 4i 3.59 .
8 Mn 4i 26 N 4i 4.43 .
8 Mn 4i 27 N 4i 4.18 .
8 Mn 4i 28 N 4i 1.99 .
8 Mn 4i 29 N 4i 6.14 .
8 Mn 4i 30 N 4i 2.09 .
8 Mn 4i 31 N 4i 7.41 .
8 Mn 4i 32 N 4i 3.66 .
8 Mn 4i 33 N 4i 6.19 .
8 Mn 4i 34 N 4i 4.59 .
8 Mn 4i 35 N 4i 4.75 .
8 Mn 4i 36 N 4i 6.57 .
8 Mn 4i 37 N 4i 2.12 .
8 Mn 4i 38 N 4i 6.73 .
9 Mn 4i 10 Mn 4i 4.51 .
9 Mn 4i 11 Mn 4i 6.80 .
9 Mn 4i 12 Mn 4i 5.64 .
9 Mn 4i 13 Mn 4i 6.12 .
9 Mn 4i 14 Mn 4i 2.97 .
9 Mn 4i 15 Mn 4i 5.10 .
9 Mn 4i 16 Mn 4i 6.78 .
9 Mn 4i 17 Mn 4i 5.16 .
9 Mn 4i 18 Mn 4i 6.31 .
9 Mn 4i 19 Mn 4i 7.69 .
9 Mn 4i 20 Mn 4i 4.59 .
9 Mn 4i 21 Cu 2d 3.06 .
9 Mn 4i 22 Cu 2d 5.73 .
9 Mn 4i 23 N 4i 1.98 .
9 Mn 4i 24 N 4i 4.27 .
9 Mn 4i 25 N 4i 2.00 .
9 Mn 4i 26 N 4i 3.59 .
9 Mn 4i 27 N 4i 3.93 .
9 Mn 4i 28 N 4i 2.03 .
9 Mn 4i 29 N 4i 4.38 .
9 Mn 4i 30 N 4i 3.72 .
9 Mn 4i 31 N 4i 6.63 .
9 Mn 4i 32 N 4i 4.79 .
9 Mn 4i 33 N 4i 7.06 .
9 Mn 4i 34 N 4i 4.70 .
9 Mn 4i 35 N 4i 5.09 .
9 Mn 4i 36 N 4i 7.38 .
9 Mn 4i 37 N 4i 3.68 .
9 Mn 4i 38 N 4i 5.86 .
10 Mn 4i 11 Mn 4i 5.64 .
10 Mn 4i 12 Mn 4i 6.80 .
10 Mn 4i 13 Mn 4i 2.97 .
10 Mn 4i 14 Mn 4i 6.12 .
10 Mn 4i 15 Mn 4i 6.78 .
10 Mn 4i 16 Mn 4i 5.10 .
10 Mn 4i 17 Mn 4i 6.31 .
10 Mn 4i 18 Mn 4i 5.16 .
10 Mn 4i 19 Mn 4i 4.59 .
10 Mn 4i 20 Mn 4i 7.69 .
10 Mn 4i 21 Cu 2d 5.73 .
10 Mn 4i 22 Cu 2d 3.06 .
10 Mn 4i 23 N 4i 4.27 .
10 Mn 4i 24 N 4i 1.98 .
10 Mn 4i 25 N 4i 3.59 .
10 Mn 4i 26 N 4i 2.00 .
10 Mn 4i 27 N 4i 2.03 .
10 Mn 4i 28 N 4i 3.93 .
10 Mn 4i 29 N 4i 3.72 .
10 Mn 4i 30 N 4i 4.38 .
10 Mn 4i 31 N 4i 4.79 .
10 Mn 4i 32 N 4i 6.63 .
10 Mn 4i 33 N 4i 4.70 .
10 Mn 4i 34 N 4i 7.06 .
10 Mn 4i 35 N 4i 7.38 .
10 Mn 4i 36 N 4i 5.09 .
10 Mn 4i 37 N 4i 5.86 .
10 Mn 4i 38 N 4i 3.68 .
11 Mn 4i 12 Mn 4i 3.48 .
11 Mn 4i 13 Mn 4i 2.68 .
11 Mn 4i 14 Mn 4i 4.98 .
11 Mn 4i 15 Mn 4i 2.66 .
11 Mn 4i 16 Mn 4i 2.79 .
11 Mn 4i 17 Mn 4i 3.24 .
11 Mn 4i 18 Mn 4i 2.76 .
11 Mn 4i 19 Mn 4i 2.88 .
11 Mn 4i 20 Mn 4i 2.81 .
11 Mn 4i 21 Cu 2d 4.21 .
11 Mn 4i 22 Cu 2d 4.73 .
11 Mn 4i 23 N 4i 6.60 .
11 Mn 4i 24 N 4i 4.38 .
11 Mn 4i 25 N 4i 6.93 .
11 Mn 4i 26 N 4i 5.97 .
11 Mn 4i 27 N 4i 6.02 .
11 Mn 4i 28 N 4i 6.57 .
11 Mn 4i 29 N 4i 4.46 .
11 Mn 4i 30 N 4i 4.89 .
11 Mn 4i 31 N 4i 1.90 .
11 Mn 4i 32 N 4i 3.80 .
11 Mn 4i 33 N 4i 1.90 .
11 Mn 4i 34 N 4i 3.34 .
11 Mn 4i 35 N 4i 1.89 .
11 Mn 4i 36 N 4i 3.45 .
11 Mn 4i 37 N 4i 4.50 .
11 Mn 4i 38 N 4i 3.27 .
12 Mn 4i 13 Mn 4i 4.98 .
12 Mn 4i 14 Mn 4i 2.68 .
12 Mn 4i 15 Mn 4i 2.79 .
12 Mn 4i 16 Mn 4i 2.66 .
12 Mn 4i 17 Mn 4i 2.76 .
12 Mn 4i 18 Mn 4i 3.24 .
12 Mn 4i 19 Mn 4i 2.81 .
12 Mn 4i 20 Mn 4i 2.88 .
12 Mn 4i 21 Cu 2d 4.73 .
12 Mn 4i 22 Cu 2d 4.21 .
12 Mn 4i 23 N 4i 4.38 .
12 Mn 4i 24 N 4i 6.60 .
12 Mn 4i 25 N 4i 5.97 .
12 Mn 4i 26 N 4i 6.93 .
12 Mn 4i 27 N 4i 6.57 .
12 Mn 4i 28 N 4i 6.02 .
12 Mn 4i 29 N 4i 4.89 .
12 Mn 4i 30 N 4i 4.46 .
12 Mn 4i 31 N 4i 3.80 .
12 Mn 4i 32 N 4i 1.90 .
12 Mn 4i 33 N 4i 3.34 .
12 Mn 4i 34 N 4i 1.90 .
12 Mn 4i 35 N 4i 3.45 .
12 Mn 4i 36 N 4i 1.89 .
12 Mn 4i 37 N 4i 3.27 .
12 Mn 4i 38 N 4i 4.50 .
13 Mn 4i 14 Mn 4i 6.55 .
13 Mn 4i 15 Mn 4i 4.18 .
13 Mn 4i 16 Mn 4i 2.89 .
13 Mn 4i 17 Mn 4i 5.90 .
13 Mn 4i 18 Mn 4i 2.96 .
13 Mn 4i 19 Mn 4i 3.13 .
13 Mn 4i 20 Mn 4i 4.92 .
13 Mn 4i 21 Cu 2d 6.55 .
13 Mn 4i 22 Cu 2d 2.86 .
13 Mn 4i 23 N 4i 6.63 .
13 Mn 4i 24 N 4i 2.02 .
13 Mn 4i 25 N 4i 6.23 .
13 Mn 4i 26 N 4i 4.40 .
13 Mn 4i 27 N 4i 3.62 .
13 Mn 4i 28 N 4i 5.69 .
13 Mn 4i 29 N 4i 3.56 .
13 Mn 4i 30 N 4i 7.31 .
13 Mn 4i 31 N 4i 2.22 .
13 Mn 4i 32 N 4i 6.22 .
13 Mn 4i 33 N 4i 2.08 .
13 Mn 4i 34 N 4i 4.63 .
13 Mn 4i 35 N 4i 4.44 .
13 Mn 4i 36 N 4i 3.81 .
13 Mn 4i 37 N 4i 6.14 .
13 Mn 4i 38 N 4i 2.03 .
14 Mn 4i 15 Mn 4i 2.89 .
14 Mn 4i 16 Mn 4i 4.18 .
14 Mn 4i 17 Mn 4i 2.96 .
14 Mn 4i 18 Mn 4i 5.90 .
14 Mn 4i 19 Mn 4i 4.92 .
14 Mn 4i 20 Mn 4i 3.13 .
14 Mn 4i 21 Cu 2d 2.86 .
14 Mn 4i 22 Cu 2d 6.55 .
14 Mn 4i 23 N 4i 2.02 .
14 Mn 4i 24 N 4i 6.63 .
14 Mn 4i 25 N 4i 4.40 .
14 Mn 4i 26 N 4i 6.23 .
14 Mn 4i 27 N 4i 5.69 .
14 Mn 4i 28 N 4i 3.62 .
14 Mn 4i 29 N 4i 7.31 .
14 Mn 4i 30 N 4i 3.56 .
14 Mn 4i 31 N 4i 6.22 .
14 Mn 4i 32 N 4i 2.22 .
14 Mn 4i 33 N 4i 4.63 .
14 Mn 4i 34 N 4i 2.08 .
14 Mn 4i 35 N 4i 3.81 .
14 Mn 4i 36 N 4i 4.44 .
14 Mn 4i 37 N 4i 2.03 .
14 Mn 4i 38 N 4i 6.14 .
15 Mn 4i 16 Mn 4i 2.95 .
15 Mn 4i 17 Mn 4i 2.97 .
15 Mn 4i 18 Mn 4i 4.88 .
15 Mn 4i 19 Mn 4i 2.98 .
15 Mn 4i 20 Mn 4i 2.84 .
15 Mn 4i 21 Cu 2d 2.77 .
15 Mn 4i 22 Cu 2d 5.13 .
15 Mn 4i 23 N 4i 4.56 .
15 Mn 4i 24 N 4i 6.19 .
15 Mn 4i 25 N 4i 5.91 .
15 Mn 4i 26 N 4i 7.40 .
15 Mn 4i 27 N 4i 7.14 .
15 Mn 4i 28 N 4i 4.73 .
15 Mn 4i 29 N 4i 6.36 .
15 Mn 4i 30 N 4i 4.47 .
15 Mn 4i 31 N 4i 4.48 .
15 Mn 4i 32 N 4i 3.64 .
15 Mn 4i 33 N 4i 2.12 .
15 Mn 4i 34 N 4i 2.03 .
15 Mn 4i 35 N 4i 2.05 .
15 Mn 4i 36 N 4i 3.60 .
15 Mn 4i 37 N 4i 1.98 .
15 Mn 4i 38 N 4i 4.56 .
16 Mn 4i 17 Mn 4i 4.88 .
16 Mn 4i 18 Mn 4i 2.97 .
16 Mn 4i 19 Mn 4i 2.84 .
16 Mn 4i 20 Mn 4i 2.98 .
16 Mn 4i 21 Cu 2d 5.13 .
16 Mn 4i 22 Cu 2d 2.77 .
16 Mn 4i 23 N 4i 6.19 .
16 Mn 4i 24 N 4i 4.56 .
16 Mn 4i 25 N 4i 7.40 .
16 Mn 4i 26 N 4i 5.91 .
16 Mn 4i 27 N 4i 4.73 .
16 Mn 4i 28 N 4i 7.14 .
16 Mn 4i 29 N 4i 4.47 .
16 Mn 4i 30 N 4i 6.36 .
16 Mn 4i 31 N 4i 3.64 .
16 Mn 4i 32 N 4i 4.48 .
16 Mn 4i 33 N 4i 2.03 .
16 Mn 4i 34 N 4i 2.12 .
16 Mn 4i 35 N 4i 3.60 .
16 Mn 4i 36 N 4i 2.05 .
16 Mn 4i 37 N 4i 4.56 .
16 Mn 4i 38 N 4i 1.98 .
17 Mn 4i 18 Mn 4i 4.90 .
17 Mn 4i 19 Mn 4i 3.74 .
17 Mn 4i 20 Mn 4i 2.87 .
17 Mn 4i 21 Cu 2d 2.95 .
17 Mn 4i 22 Cu 2d 6.36 .
17 Mn 4i 23 N 4i 3.66 .
17 Mn 4i 24 N 4i 7.41 .
17 Mn 4i 25 N 4i 4.59 .
17 Mn 4i 26 N 4i 6.19 .
17 Mn 4i 27 N 4i 6.57 .
17 Mn 4i 28 N 4i 4.75 .
17 Mn 4i 29 N 4i 6.73 .
17 Mn 4i 30 N 4i 2.12 .
17 Mn 4i 31 N 4i 4.46 .
17 Mn 4i 32 N 4i 2.03 .
17 Mn 4i 33 N 4i 4.43 .
17 Mn 4i 34 N 4i 3.59 .
17 Mn 4i 35 N 4i 1.99 .
17 Mn 4i 36 N 4i 4.18 .
17 Mn 4i 37 N 4i 2.09 .
17 Mn 4i 38 N 4i 6.14 .
18 Mn 4i 19 Mn 4i 2.87 .
18 Mn 4i 20 Mn 4i 3.74 .
18 Mn 4i 21 Cu 2d 6.36 .
18 Mn 4i 22 Cu 2d 2.95 .
18 Mn 4i 23 N 4i 7.41 .
18 Mn 4i 24 N 4i 3.66 .
18 Mn 4i 25 N 4i 6.19 .
18 Mn 4i 26 N 4i 4.59 .
18 Mn 4i 27 N 4i 4.75 .
18 Mn 4i 28 N 4i 6.57 .
18 Mn 4i 29 N 4i 2.12 .
18 Mn 4i 30 N 4i 6.73 .
18 Mn 4i 31 N 4i 2.03 .
18 Mn 4i 32 N 4i 4.46 .
18 Mn 4i 33 N 4i 3.59 .
18 Mn 4i 34 N 4i 4.43 .
18 Mn 4i 35 N 4i 4.18 .
18 Mn 4i 36 N 4i 1.99 .
18 Mn 4i 37 N 4i 6.14 .
18 Mn 4i 38 N 4i 2.09 .
19 Mn 4i 20 Mn 4i 4.51 .
19 Mn 4i 21 Cu 2d 5.73 .
19 Mn 4i 22 Cu 2d 3.06 .
19 Mn 4i 23 N 4i 6.63 .
19 Mn 4i 24 N 4i 4.79 .
19 Mn 4i 25 N 4i 7.06 .
19 Mn 4i 26 N 4i 4.70 .
19 Mn 4i 27 N 4i 5.09 .
19 Mn 4i 28 N 4i 7.38 .
19 Mn 4i 29 N 4i 3.68 .
19 Mn 4i 30 N 4i 5.86 .
19 Mn 4i 31 N 4i 1.98 .
19 Mn 4i 32 N 4i 4.27 .
19 Mn 4i 33 N 4i 2.00 .
19 Mn 4i 34 N 4i 3.59 .
19 Mn 4i 35 N 4i 3.93 .
19 Mn 4i 36 N 4i 2.03 .
19 Mn 4i 37 N 4i 4.38 .
19 Mn 4i 38 N 4i 3.72 .
20 Mn 4i 21 Cu 2d 3.06 .
20 Mn 4i 22 Cu 2d 5.73 .
20 Mn 4i 23 N 4i 4.79 .
20 Mn 4i 24 N 4i 6.63 .
20 Mn 4i 25 N 4i 4.70 .
20 Mn 4i 26 N 4i 7.06 .
20 Mn 4i 27 N 4i 7.38 .
20 Mn 4i 28 N 4i 5.09 .
20 Mn 4i 29 N 4i 5.86 .
20 Mn 4i 30 N 4i 3.68 .
20 Mn 4i 31 N 4i 4.27 .
20 Mn 4i 32 N 4i 1.98 .
20 Mn 4i 33 N 4i 3.59 .
20 Mn 4i 34 N 4i 2.00 .
20 Mn 4i 35 N 4i 2.03 .
20 Mn 4i 36 N 4i 3.93 .
20 Mn 4i 37 N 4i 3.72 .
20 Mn 4i 38 N 4i 4.38 .
21 Cu 2d 22 Cu 2d 7.69 .
21 Cu 2d 23 N 4i 3.54 .
21 Cu 2d 24 N 4i 6.05 .
21 Cu 2d 25 N 4i 3.45 .
21 Cu 2d 26 N 4i 4.69 .
21 Cu 2d 27 N 4i 6.06 .
21 Cu 2d 28 N 4i 2.38 .
21 Cu 2d 29 N 4i 6.76 .
21 Cu 2d 30 N 4i 2.08 .
21 Cu 2d 31 N 4i 6.05 .
21 Cu 2d 32 N 4i 3.54 .
21 Cu 2d 33 N 4i 4.69 .
21 Cu 2d 34 N 4i 3.45 .
21 Cu 2d 35 N 4i 2.38 .
21 Cu 2d 36 N 4i 6.06 .
21 Cu 2d 37 N 4i 2.08 .
21 Cu 2d 38 N 4i 6.76 .
22 Cu 2d 23 N 4i 6.05 .
22 Cu 2d 24 N 4i 3.54 .
22 Cu 2d 25 N 4i 4.69 .
22 Cu 2d 26 N 4i 3.45 .
22 Cu 2d 27 N 4i 2.38 .
22 Cu 2d 28 N 4i 6.06 .
22 Cu 2d 29 N 4i 2.08 .
22 Cu 2d 30 N 4i 6.76 .
22 Cu 2d 31 N 4i 3.54 .
22 Cu 2d 32 N 4i 6.05 .
22 Cu 2d 33 N 4i 3.45 .
22 Cu 2d 34 N 4i 4.69 .
22 Cu 2d 35 N 4i 6.06 .
22 Cu 2d 36 N 4i 2.38 .
22 Cu 2d 37 N 4i 6.76 .
22 Cu 2d 38 N 4i 2.08 .
23 N 4i 24 N 4i 4.89 .
23 N 4i 25 N 4i 3.02 .
23 N 4i 26 N 4i 4.91 .
23 N 4i 27 N 4i 3.67 .
23 N 4i 28 N 4i 2.80 .
23 N 4i 29 N 4i 5.77 .
23 N 4i 30 N 4i 2.95 .
23 N 4i 31 N 4i 7.69 .
23 N 4i 32 N 4i 3.07 .
23 N 4i 33 N 4i 6.50 .
23 N 4i 34 N 4i 4.10 .
23 N 4i 35 N 4i 5.19 .
23 N 4i 36 N 4i 6.25 .
23 N 4i 37 N 4i 2.92 .
23 N 4i 38 N 4i 6.41 .
24 N 4i 25 N 4i 4.91 .
24 N 4i 26 N 4i 3.02 .
24 N 4i 27 N 4i 2.80 .
24 N 4i 28 N 4i 3.67 .
24 N 4i 29 N 4i 2.95 .
24 N 4i 30 N 4i 5.77 .
24 N 4i 31 N 4i 3.07 .
24 N 4i 32 N 4i 7.69 .
24 N 4i 33 N 4i 4.10 .
24 N 4i 34 N 4i 6.50 .
24 N 4i 35 N 4i 6.25 .
24 N 4i 36 N 4i 5.19 .
24 N 4i 37 N 4i 6.41 .
24 N 4i 38 N 4i 2.92 .
25 N 4i 26 N 4i 2.92 .
25 N 4i 27 N 4i 2.95 .
25 N 4i 28 N 4i 2.89 .
25 N 4i 29 N 4i 4.07 .
25 N 4i 30 N 4i 2.85 .
25 N 4i 31 N 4i 6.50 .
25 N 4i 32 N 4i 4.10 .
25 N 4i 33 N 4i 7.69 .
25 N 4i 34 N 4i 5.58 .
25 N 4i 35 N 4i 5.17 .
25 N 4i 36 N 4i 6.82 .
25 N 4i 37 N 4i 4.93 .
25 N 4i 38 N 4i 6.00 .
26 N 4i 27 N 4i 2.89 .
26 N 4i 28 N 4i 2.95 .
26 N 4i 29 N 4i 2.85 .
26 N 4i 30 N 4i 4.07 .
26 N 4i 31 N 4i 4.10 .
26 N 4i 32 N 4i 6.50 .
26 N 4i 33 N 4i 5.58 .
26 N 4i 34 N 4i 7.69 .
26 N 4i 35 N 4i 6.82 .
26 N 4i 36 N 4i 5.17 .
26 N 4i 37 N 4i 6.00 .
26 N 4i 38 N 4i 4.93 .
27 N 4i 28 N 4i 4.34 .
27 N 4i 29 N 4i 3.21 .
27 N 4i 30 N 4i 4.78 .
27 N 4i 31 N 4i 5.19 .
27 N 4i 32 N 4i 6.25 .
27 N 4i 33 N 4i 5.17 .
27 N 4i 34 N 4i 6.82 .
27 N 4i 35 N 4i 7.69 .
27 N 4i 36 N 4i 4.75 .
27 N 4i 37 N 4i 6.12 .
27 N 4i 38 N 4i 3.10 .
28 N 4i 29 N 4i 4.78 .
28 N 4i 30 N 4i 3.21 .
28 N 4i 31 N 4i 6.25 .
28 N 4i 32 N 4i 5.19 .
28 N 4i 33 N 4i 6.82 .
28 N 4i 34 N 4i 5.17 .
28 N 4i 35 N 4i 4.75 .
28 N 4i 36 N 4i 7.69 .
28 N 4i 37 N 4i 3.10 .
28 N 4i 38 N 4i 6.12 .
29 N 4i 30 N 4i 6.39 .
29 N 4i 31 N 4i 2.92 .
29 N 4i 32 N 4i 6.41 .
29 N 4i 33 N 4i 4.93 .
29 N 4i 34 N 4i 6.00 .
29 N 4i 35 N 4i 6.12 .
29 N 4i 36 N 4i 3.10 .
29 N 4i 37 N 4i 7.69 .
29 N 4i 38 N 4i 2.94 .
30 N 4i 31 N 4i 6.41 .
30 N 4i 32 N 4i 2.92 .
30 N 4i 33 N 4i 6.00 .
30 N 4i 34 N 4i 4.93 .
30 N 4i 35 N 4i 3.10 .
30 N 4i 36 N 4i 6.12 .
30 N 4i 37 N 4i 2.94 .
30 N 4i 38 N 4i 7.69 .
31 N 4i 32 N 4i 4.89 .
31 N 4i 33 N 4i 3.02 .
31 N 4i 34 N 4i 4.91 .
31 N 4i 35 N 4i 3.67 .
31 N 4i 36 N 4i 2.80 .
31 N 4i 37 N 4i 5.77 .
31 N 4i 38 N 4i 2.95 .
32 N 4i 33 N 4i 4.91 .
32 N 4i 34 N 4i 3.02 .
32 N 4i 35 N 4i 2.80 .
32 N 4i 36 N 4i 3.67 .
32 N 4i 37 N 4i 2.95 .
32 N 4i 38 N 4i 5.77 .
33 N 4i 34 N 4i 2.92 .
33 N 4i 35 N 4i 2.95 .
33 N 4i 36 N 4i 2.89 .
33 N 4i 37 N 4i 4.07 .
33 N 4i 38 N 4i 2.85 .
34 N 4i 35 N 4i 2.89 .
34 N 4i 36 N 4i 2.95 .
34 N 4i 37 N 4i 2.85 .
34 N 4i 38 N 4i 4.07 .
35 N 4i 36 N 4i 4.34 .
35 N 4i 37 N 4i 3.21 .
35 N 4i 38 N 4i 4.78 .
36 N 4i 37 N 4i 4.78 .
36 N 4i 38 N 4i 3.21 .
37 N 4i 38 N 4i 6.39 .
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:

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-1247185
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