Material:

Mn10CoN8

ID:

MMD-2688

Explore database:

Compounds with the same formula: Mn10CoN8 (1 entry found)
Compounds with the same elements: Mn-Co-N (16 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

orthorhombic

Space group number

71

Hermann-Mauguin

Immm

Hall

-I 2 2

Point group

mmm

Structure data:

Normalized formula

Mn10CoN8

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

8

Structure search

MP

Lattice parameters:

a (Å)

3.9443

b (Å)

6.7474

c (Å)

15.2670

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

406.315

Density (g/cm3)

5.888

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-157.6 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: Mn10CoN8

1 entry found

Compounds with the same elements: Mn-Co-N

16 entries found

Binary compounds in Mn-Co system

4 entries found

Binary compounds in Mn-N system

12 entries found

Binary compounds in Co-N system

183 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

36.33 μB/cell

Averaged magnetic moment

0.96 μB/atom

Magnetic polarization, Js = μ0Ms

1.04 T (= 827.6 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 4i 0.000000 0.000000 0.183152 -1.22 . .
2 Mn 4i 0.500000 0.500000 0.316848 -1.22 . .
3 Mn 4i 0.500000 0.739567 0.500000 2.28 . .
4 Mn 4i 0.000000 0.760433 0.000000 2.28 . .
5 Mn 4g 0.000000 0.251930 0.374254 2.12 . .
6 Mn 4g 0.500000 0.248070 0.125746 2.12 . .
7 Mn 4g 0.000000 0.748070 0.374254 2.12 . .
8 Mn 4g 0.500000 0.751930 0.125746 2.12 . .
9 Mn 8l 0.000000 0.500000 0.195581 2.36 . .
10 Mn 8l 0.500000 0.000000 0.304419 2.36 . .
11 Mn 8l 0.500000 0.500000 0.683152 -1.22 . .
12 Mn 8l 0.000000 0.000000 0.816848 -1.22 . .
13 Mn 8l 0.000000 0.239567 0.000000 2.28 . .
14 Mn 8l 0.500000 0.260433 0.500000 2.28 . .
15 Mn 8l 0.500000 0.751930 0.874254 2.12 . .
16 Mn 8l 0.000000 0.748070 0.625746 2.12 . .
17 Mn 4j 0.500000 0.248070 0.874254 2.12 . .
18 Mn 4j 0.000000 0.251930 0.625746 2.12 . .
19 Mn 4j 0.500000 0.000000 0.695581 2.36 . .
20 Mn 4j 0.000000 0.500000 0.804419 2.36 . .
21 Co 2c 0.500000 0.500000 0.000000 -0.21 . .
22 Co 2c 0.000000 0.000000 0.500000 -0.21 . .
23 N 8l 0.000000 0.759469 0.132833 0.01 . .
24 N 8l 0.500000 0.740531 0.367167 0.01 . .
25 N 8l 0.000000 0.240531 0.132833 0.01 . .
26 N 8l 0.500000 0.259469 0.367167 0.01 . .
27 N 8l 0.000000 0.000000 0.302685 -0.02 . .
28 N 8l 0.500000 0.500000 0.197315 -0.02 . .
29 N 8l 0.500000 0.772111 0.000000 -0.05 . .
30 N 8l 0.000000 0.727889 0.500000 -0.05 . .
31 N 4i 0.500000 0.259469 0.632833 0.01 . .
32 N 4i 0.000000 0.240531 0.867167 0.01 . .
33 N 4i 0.500000 0.740531 0.632833 0.01 . .
34 N 4i 0.000000 0.759469 0.867167 0.01 . .
35 N 4h 0.500000 0.500000 0.802685 -0.02 . .
36 N 4h 0.000000 0.000000 0.697315 -0.02 . .
37 N 4h 0.000000 0.272111 0.500000 -0.05 . .
38 N 4h 0.500000 0.227889 0.000000 -0.05 . .
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 4.41 .
1 Mn 4i 3 Mn 4i 5.51 .
1 Mn 4i 4 Mn 4i 3.23 .
1 Mn 4i 5 Mn 4g 3.38 .
1 Mn 4i 6 Mn 4g 2.73 .
1 Mn 4i 7 Mn 4g 3.38 .
1 Mn 4i 8 Mn 4g 2.73 .
1 Mn 4i 9 Mn 8l 3.38 .
1 Mn 4i 10 Mn 8l 2.70 .
1 Mn 4i 11 Mn 8l 8.58 .
1 Mn 4i 12 Mn 8l 5.59 .
1 Mn 4i 13 Mn 8l 3.23 .
1 Mn 4i 14 Mn 8l 5.51 .
1 Mn 4i 15 Mn 8l 5.38 .
1 Mn 4i 16 Mn 8l 6.97 .
1 Mn 4i 17 Mn 4j 5.38 .
1 Mn 4i 18 Mn 4j 6.97 .
1 Mn 4i 19 Mn 4j 7.70 .
1 Mn 4i 20 Mn 4j 6.69 .
1 Mn 4i 21 Co 2c 4.81 .
1 Mn 4i 22 Co 2c 4.84 .
1 Mn 4i 23 N 8l 1.80 .
1 Mn 4i 24 N 8l 3.85 .
1 Mn 4i 25 N 8l 1.80 .
1 Mn 4i 26 N 8l 3.85 .
1 Mn 4i 27 N 8l 1.82 .
1 Mn 4i 28 N 8l 3.91 .
1 Mn 4i 29 N 8l 3.75 .
1 Mn 4i 30 N 8l 5.17 .
1 Mn 4i 31 N 4i 7.35 .
1 Mn 4i 32 N 4i 5.09 .
1 Mn 4i 33 N 4i 7.35 .
1 Mn 4i 34 N 4i 5.09 .
1 Mn 4i 35 N 4h 7.00 .
1 Mn 4i 36 N 4h 7.42 .
1 Mn 4i 37 N 4h 5.17 .
1 Mn 4i 38 N 4h 3.75 .
2 Mn 4i 3 Mn 4i 3.23 .
2 Mn 4i 4 Mn 4i 5.51 .
2 Mn 4i 5 Mn 4g 2.73 .
2 Mn 4i 6 Mn 4g 3.38 .
2 Mn 4i 7 Mn 4g 2.73 .
2 Mn 4i 8 Mn 4g 3.38 .
2 Mn 4i 9 Mn 8l 2.70 .
2 Mn 4i 10 Mn 8l 3.38 .
2 Mn 4i 11 Mn 8l 5.59 .
2 Mn 4i 12 Mn 8l 8.58 .
2 Mn 4i 13 Mn 8l 5.51 .
2 Mn 4i 14 Mn 8l 3.23 .
2 Mn 4i 15 Mn 8l 6.97 .
2 Mn 4i 16 Mn 8l 5.38 .
2 Mn 4i 17 Mn 4j 6.97 .
2 Mn 4i 18 Mn 4j 5.38 .
2 Mn 4i 19 Mn 4j 6.69 .
2 Mn 4i 20 Mn 4j 7.70 .
2 Mn 4i 21 Co 2c 4.84 .
2 Mn 4i 22 Co 2c 4.81 .
2 Mn 4i 23 N 8l 3.85 .
2 Mn 4i 24 N 8l 1.80 .
2 Mn 4i 25 N 8l 3.85 .
2 Mn 4i 26 N 8l 1.80 .
2 Mn 4i 27 N 8l 3.91 .
2 Mn 4i 28 N 8l 1.82 .
2 Mn 4i 29 N 8l 5.17 .
2 Mn 4i 30 N 8l 3.75 .
2 Mn 4i 31 N 4i 5.09 .
2 Mn 4i 32 N 4i 7.35 .
2 Mn 4i 33 N 4i 5.09 .
2 Mn 4i 34 N 4i 7.35 .
2 Mn 4i 35 N 4h 7.42 .
2 Mn 4i 36 N 4h 7.00 .
2 Mn 4i 37 N 4h 3.75 .
2 Mn 4i 38 N 4h 5.17 .
3 Mn 4i 4 Mn 4i 7.89 .
3 Mn 4i 5 Mn 4g 4.29 .
3 Mn 4i 6 Mn 4g 6.61 .
3 Mn 4i 7 Mn 4g 2.75 .
3 Mn 4i 8 Mn 4g 5.71 .
3 Mn 4i 9 Mn 8l 5.30 .
3 Mn 4i 10 Mn 8l 3.46 .
3 Mn 4i 11 Mn 8l 3.23 .
3 Mn 4i 12 Mn 8l 5.51 .
3 Mn 4i 13 Mn 8l 8.58 .
3 Mn 4i 14 Mn 8l 3.23 .
3 Mn 4i 15 Mn 8l 5.71 .
3 Mn 4i 16 Mn 8l 2.75 .
3 Mn 4i 17 Mn 4j 6.61 .
3 Mn 4i 18 Mn 4j 4.29 .
3 Mn 4i 19 Mn 4j 3.46 .
3 Mn 4i 20 Mn 4j 5.30 .
3 Mn 4i 21 Co 2c 7.80 .
3 Mn 4i 22 Co 2c 2.64 .
3 Mn 4i 23 N 8l 5.94 .
3 Mn 4i 24 N 8l 2.03 .
3 Mn 4i 25 N 8l 6.83 .
3 Mn 4i 26 N 8l 3.82 .
3 Mn 4i 27 N 8l 4.01 .
3 Mn 4i 28 N 8l 4.90 .
3 Mn 4i 29 N 8l 7.64 .
3 Mn 4i 30 N 8l 1.97 .
3 Mn 4i 31 N 4i 3.82 .
3 Mn 4i 32 N 4i 6.83 .
3 Mn 4i 33 N 4i 2.03 .
3 Mn 4i 34 N 4i 5.94 .
3 Mn 4i 35 N 4h 4.90 .
3 Mn 4i 36 N 4h 4.01 .
3 Mn 4i 37 N 4h 3.72 .
3 Mn 4i 38 N 4h 8.31 .
4 Mn 4i 5 Mn 4g 6.61 .
4 Mn 4i 6 Mn 4g 4.29 .
4 Mn 4i 7 Mn 4g 5.71 .
4 Mn 4i 8 Mn 4g 2.75 .
4 Mn 4i 9 Mn 8l 3.46 .
4 Mn 4i 10 Mn 8l 5.30 .
4 Mn 4i 11 Mn 8l 5.51 .
4 Mn 4i 12 Mn 8l 3.23 .
4 Mn 4i 13 Mn 8l 3.23 .
4 Mn 4i 14 Mn 8l 8.58 .
4 Mn 4i 15 Mn 8l 2.75 .
4 Mn 4i 16 Mn 8l 5.71 .
4 Mn 4i 17 Mn 4j 4.29 .
4 Mn 4i 18 Mn 4j 6.61 .
4 Mn 4i 19 Mn 4j 5.30 .
4 Mn 4i 20 Mn 4j 3.46 .
4 Mn 4i 21 Co 2c 2.64 .
4 Mn 4i 22 Co 2c 7.80 .
4 Mn 4i 23 N 8l 2.03 .
4 Mn 4i 24 N 8l 5.94 .
4 Mn 4i 25 N 8l 3.82 .
4 Mn 4i 26 N 8l 6.83 .
4 Mn 4i 27 N 8l 4.90 .
4 Mn 4i 28 N 8l 4.01 .
4 Mn 4i 29 N 8l 1.97 .
4 Mn 4i 30 N 8l 7.64 .
4 Mn 4i 31 N 4i 6.83 .
4 Mn 4i 32 N 4i 3.82 .
4 Mn 4i 33 N 4i 5.94 .
4 Mn 4i 34 N 4i 2.03 .
4 Mn 4i 35 N 4h 4.01 .
4 Mn 4i 36 N 4h 4.90 .
4 Mn 4i 37 N 4h 8.31 .
4 Mn 4i 38 N 4h 3.72 .
5 Mn 4g 6 Mn 4g 4.28 .
5 Mn 4g 7 Mn 4g 3.35 .
5 Mn 4g 8 Mn 4g 5.45 .
5 Mn 4g 9 Mn 8l 3.20 .
5 Mn 4g 10 Mn 8l 2.81 .
5 Mn 4g 11 Mn 8l 5.38 .
5 Mn 4g 12 Mn 8l 6.97 .
5 Mn 4g 13 Mn 8l 5.71 .
5 Mn 4g 14 Mn 8l 2.75 .
5 Mn 4g 15 Mn 8l 8.58 .
5 Mn 4g 16 Mn 8l 5.09 .
5 Mn 4g 17 Mn 4j 7.88 .
5 Mn 4g 18 Mn 4j 3.84 .
5 Mn 4g 19 Mn 4j 5.55 .
5 Mn 4g 20 Mn 4j 6.78 .
5 Mn 4g 21 Co 2c 6.27 .
5 Mn 4g 22 Co 2c 2.56 .
5 Mn 4g 23 N 8l 4.96 .
5 Mn 4g 24 N 8l 3.84 .
5 Mn 4g 25 N 8l 3.69 .
5 Mn 4g 26 N 8l 1.98 .
5 Mn 4g 27 N 8l 2.02 .
5 Mn 4g 28 N 8l 3.74 .
5 Mn 4g 29 N 8l 6.86 .
5 Mn 4g 30 N 8l 3.74 .
5 Mn 4g 31 N 4i 4.41 .
5 Mn 4g 32 N 4i 7.53 .
5 Mn 4g 33 N 4i 5.51 .
5 Mn 4g 34 N 4i 8.23 .
5 Mn 4g 35 N 4h 7.03 .
5 Mn 4g 36 N 4h 5.22 .
5 Mn 4g 37 N 4h 1.92 .
5 Mn 4g 38 N 4h 6.05 .
6 Mn 4g 7 Mn 4g 5.45 .
6 Mn 4g 8 Mn 4g 3.35 .
6 Mn 4g 9 Mn 8l 2.81 .
6 Mn 4g 10 Mn 8l 3.20 .
6 Mn 4g 11 Mn 8l 6.97 .
6 Mn 4g 12 Mn 8l 5.38 .
6 Mn 4g 13 Mn 8l 2.75 .
6 Mn 4g 14 Mn 8l 5.71 .
6 Mn 4g 15 Mn 8l 5.09 .
6 Mn 4g 16 Mn 8l 8.58 .
6 Mn 4g 17 Mn 4j 3.84 .
6 Mn 4g 18 Mn 4j 7.88 .
6 Mn 4g 19 Mn 4j 6.78 .
6 Mn 4g 20 Mn 4j 5.55 .
6 Mn 4g 21 Co 2c 2.56 .
6 Mn 4g 22 Co 2c 6.27 .
6 Mn 4g 23 N 8l 3.84 .
6 Mn 4g 24 N 8l 4.96 .
6 Mn 4g 25 N 8l 1.98 .
6 Mn 4g 26 N 8l 3.69 .
6 Mn 4g 27 N 8l 3.74 .
6 Mn 4g 28 N 8l 2.02 .
6 Mn 4g 29 N 8l 3.74 .
6 Mn 4g 30 N 8l 6.86 .
6 Mn 4g 31 N 4i 7.53 .
6 Mn 4g 32 N 4i 4.41 .
6 Mn 4g 33 N 4i 8.23 .
6 Mn 4g 34 N 4i 5.51 .
6 Mn 4g 35 N 4h 5.22 .
6 Mn 4g 36 N 4h 7.03 .
6 Mn 4g 37 N 4h 6.05 .
6 Mn 4g 38 N 4h 1.92 .
7 Mn 4g 8 Mn 4g 4.28 .
7 Mn 4g 9 Mn 8l 3.20 .
7 Mn 4g 10 Mn 8l 2.81 .
7 Mn 4g 11 Mn 8l 5.38 .
7 Mn 4g 12 Mn 8l 6.97 .
7 Mn 4g 13 Mn 8l 6.61 .
7 Mn 4g 14 Mn 8l 4.29 .
7 Mn 4g 15 Mn 8l 7.88 .
7 Mn 4g 16 Mn 8l 3.84 .
7 Mn 4g 17 Mn 4j 8.58 .
7 Mn 4g 18 Mn 4j 5.09 .
7 Mn 4g 19 Mn 4j 5.55 .
7 Mn 4g 20 Mn 4j 6.78 .
7 Mn 4g 21 Co 2c 6.27 .
7 Mn 4g 22 Co 2c 2.56 .
7 Mn 4g 23 N 8l 3.69 .
7 Mn 4g 24 N 8l 1.98 .
7 Mn 4g 25 N 8l 4.96 .
7 Mn 4g 26 N 8l 3.84 .
7 Mn 4g 27 N 8l 2.02 .
7 Mn 4g 28 N 8l 3.74 .
7 Mn 4g 29 N 8l 6.05 .
7 Mn 4g 30 N 8l 1.92 .
7 Mn 4g 31 N 4i 5.51 .
7 Mn 4g 32 N 4i 8.23 .
7 Mn 4g 33 N 4i 4.41 .
7 Mn 4g 34 N 4i 7.53 .
7 Mn 4g 35 N 4h 7.03 .
7 Mn 4g 36 N 4h 5.22 .
7 Mn 4g 37 N 4h 3.74 .
7 Mn 4g 38 N 4h 6.86 .
8 Mn 4g 9 Mn 8l 2.81 .
8 Mn 4g 10 Mn 8l 3.20 .
8 Mn 4g 11 Mn 8l 6.97 .
8 Mn 4g 12 Mn 8l 5.38 .
8 Mn 4g 13 Mn 8l 4.29 .
8 Mn 4g 14 Mn 8l 6.61 .
8 Mn 4g 15 Mn 8l 3.84 .
8 Mn 4g 16 Mn 8l 7.88 .
8 Mn 4g 17 Mn 4j 5.09 .
8 Mn 4g 18 Mn 4j 8.58 .
8 Mn 4g 19 Mn 4j 6.78 .
8 Mn 4g 20 Mn 4j 5.55 .
8 Mn 4g 21 Co 2c 2.56 .
8 Mn 4g 22 Co 2c 6.27 .
8 Mn 4g 23 N 8l 1.98 .
8 Mn 4g 24 N 8l 3.69 .
8 Mn 4g 25 N 8l 3.84 .
8 Mn 4g 26 N 8l 4.96 .
8 Mn 4g 27 N 8l 3.74 .
8 Mn 4g 28 N 8l 2.02 .
8 Mn 4g 29 N 8l 1.92 .
8 Mn 4g 30 N 8l 6.05 .
8 Mn 4g 31 N 4i 8.23 .
8 Mn 4g 32 N 4i 5.51 .
8 Mn 4g 33 N 4i 7.53 .
8 Mn 4g 34 N 4i 4.41 .
8 Mn 4g 35 N 4h 5.22 .
8 Mn 4g 36 N 4h 7.03 .
8 Mn 4g 37 N 4h 6.86 .
8 Mn 4g 38 N 4h 3.74 .
9 Mn 8l 10 Mn 8l 4.25 .
9 Mn 8l 11 Mn 8l 7.70 .
9 Mn 8l 12 Mn 8l 6.69 .
9 Mn 8l 13 Mn 8l 3.46 .
9 Mn 8l 14 Mn 8l 5.30 .
9 Mn 8l 15 Mn 8l 5.55 .
9 Mn 8l 16 Mn 8l 6.78 .
9 Mn 8l 17 Mn 4j 5.55 .
9 Mn 8l 18 Mn 4j 6.78 .
9 Mn 8l 19 Mn 4j 8.58 .
9 Mn 8l 20 Mn 4j 5.97 .
9 Mn 8l 21 Co 2c 3.58 .
9 Mn 8l 22 Co 2c 5.74 .
9 Mn 8l 23 N 8l 2.00 .
9 Mn 8l 24 N 8l 3.66 .
9 Mn 8l 25 N 8l 2.00 .
9 Mn 8l 26 N 8l 3.66 .
9 Mn 8l 27 N 8l 3.75 .
9 Mn 8l 28 N 8l 1.97 .
9 Mn 8l 29 N 8l 4.02 .
9 Mn 8l 30 N 8l 4.90 .
9 Mn 8l 31 N 4i 7.15 .
9 Mn 8l 32 N 4i 5.31 .
9 Mn 8l 33 N 4i 7.15 .
9 Mn 8l 34 N 4i 5.31 .
9 Mn 8l 35 N 4h 6.31 .
9 Mn 8l 36 N 4h 8.32 .
9 Mn 8l 37 N 4h 4.90 .
9 Mn 8l 38 N 4h 4.02 .
10 Mn 8l 11 Mn 8l 6.69 .
10 Mn 8l 12 Mn 8l 7.70 .
10 Mn 8l 13 Mn 8l 5.30 .
10 Mn 8l 14 Mn 8l 3.46 .
10 Mn 8l 15 Mn 8l 6.78 .
10 Mn 8l 16 Mn 8l 5.55 .
10 Mn 8l 17 Mn 4j 6.78 .
10 Mn 8l 18 Mn 4j 5.55 .
10 Mn 8l 19 Mn 4j 5.97 .
10 Mn 8l 20 Mn 4j 8.58 .
10 Mn 8l 21 Co 2c 5.74 .
10 Mn 8l 22 Co 2c 3.58 .
10 Mn 8l 23 N 8l 3.66 .
10 Mn 8l 24 N 8l 2.00 .
10 Mn 8l 25 N 8l 3.66 .
10 Mn 8l 26 N 8l 2.00 .
10 Mn 8l 27 N 8l 1.97 .
10 Mn 8l 28 N 8l 3.75 .
10 Mn 8l 29 N 8l 4.90 .
10 Mn 8l 30 N 8l 4.02 .
10 Mn 8l 31 N 4i 5.31 .
10 Mn 8l 32 N 4i 7.15 .
10 Mn 8l 33 N 4i 5.31 .
10 Mn 8l 34 N 4i 7.15 .
10 Mn 8l 35 N 4h 8.32 .
10 Mn 8l 36 N 4h 6.31 .
10 Mn 8l 37 N 4h 4.02 .
10 Mn 8l 38 N 4h 4.90 .
11 Mn 8l 12 Mn 8l 4.41 .
11 Mn 8l 13 Mn 8l 5.51 .
11 Mn 8l 14 Mn 8l 3.23 .
11 Mn 8l 15 Mn 8l 3.38 .
11 Mn 8l 16 Mn 8l 2.73 .
11 Mn 8l 17 Mn 4j 3.38 .
11 Mn 8l 18 Mn 4j 2.73 .
11 Mn 8l 19 Mn 4j 3.38 .
11 Mn 8l 20 Mn 4j 2.70 .
11 Mn 8l 21 Co 2c 4.84 .
11 Mn 8l 22 Co 2c 4.81 .
11 Mn 8l 23 N 8l 7.35 .
11 Mn 8l 24 N 8l 5.09 .
11 Mn 8l 25 N 8l 7.35 .
11 Mn 8l 26 N 8l 5.09 .
11 Mn 8l 27 N 8l 7.00 .
11 Mn 8l 28 N 8l 7.42 .
11 Mn 8l 29 N 8l 5.17 .
11 Mn 8l 30 N 8l 3.75 .
11 Mn 8l 31 N 4i 1.80 .
11 Mn 8l 32 N 4i 3.85 .
11 Mn 8l 33 N 4i 1.80 .
11 Mn 8l 34 N 4i 3.85 .
11 Mn 8l 35 N 4h 1.82 .
11 Mn 8l 36 N 4h 3.91 .
11 Mn 8l 37 N 4h 3.75 .
11 Mn 8l 38 N 4h 5.17 .
12 Mn 8l 13 Mn 8l 3.23 .
12 Mn 8l 14 Mn 8l 5.51 .
12 Mn 8l 15 Mn 8l 2.73 .
12 Mn 8l 16 Mn 8l 3.38 .
12 Mn 8l 17 Mn 4j 2.73 .
12 Mn 8l 18 Mn 4j 3.38 .
12 Mn 8l 19 Mn 4j 2.70 .
12 Mn 8l 20 Mn 4j 3.38 .
12 Mn 8l 21 Co 2c 4.81 .
12 Mn 8l 22 Co 2c 4.84 .
12 Mn 8l 23 N 8l 5.09 .
12 Mn 8l 24 N 8l 7.35 .
12 Mn 8l 25 N 8l 5.09 .
12 Mn 8l 26 N 8l 7.35 .
12 Mn 8l 27 N 8l 7.42 .
12 Mn 8l 28 N 8l 7.00 .
12 Mn 8l 29 N 8l 3.75 .
12 Mn 8l 30 N 8l 5.17 .
12 Mn 8l 31 N 4i 3.85 .
12 Mn 8l 32 N 4i 1.80 .
12 Mn 8l 33 N 4i 3.85 .
12 Mn 8l 34 N 4i 1.80 .
12 Mn 8l 35 N 4h 3.91 .
12 Mn 8l 36 N 4h 1.82 .
12 Mn 8l 37 N 4h 5.17 .
12 Mn 8l 38 N 4h 3.75 .
13 Mn 8l 14 Mn 8l 7.89 .
13 Mn 8l 15 Mn 8l 4.29 .
13 Mn 8l 16 Mn 8l 6.61 .
13 Mn 8l 17 Mn 4j 2.75 .
13 Mn 8l 18 Mn 4j 5.71 .
13 Mn 8l 19 Mn 4j 5.30 .
13 Mn 8l 20 Mn 4j 3.46 .
13 Mn 8l 21 Co 2c 2.64 .
13 Mn 8l 22 Co 2c 7.80 .
13 Mn 8l 23 N 8l 3.82 .
13 Mn 8l 24 N 8l 6.83 .
13 Mn 8l 25 N 8l 2.03 .
13 Mn 8l 26 N 8l 5.94 .
13 Mn 8l 27 N 8l 4.90 .
13 Mn 8l 28 N 8l 4.01 .
13 Mn 8l 29 N 8l 3.72 .
13 Mn 8l 30 N 8l 8.31 .
13 Mn 8l 31 N 4i 5.94 .
13 Mn 8l 32 N 4i 2.03 .
13 Mn 8l 33 N 4i 6.83 .
13 Mn 8l 34 N 4i 3.82 .
13 Mn 8l 35 N 4h 4.01 .
13 Mn 8l 36 N 4h 4.90 .
13 Mn 8l 37 N 4h 7.64 .
13 Mn 8l 38 N 4h 1.97 .
14 Mn 8l 15 Mn 8l 6.61 .
14 Mn 8l 16 Mn 8l 4.29 .
14 Mn 8l 17 Mn 4j 5.71 .
14 Mn 8l 18 Mn 4j 2.75 .
14 Mn 8l 19 Mn 4j 3.46 .
14 Mn 8l 20 Mn 4j 5.30 .
14 Mn 8l 21 Co 2c 7.80 .
14 Mn 8l 22 Co 2c 2.64 .
14 Mn 8l 23 N 8l 6.83 .
14 Mn 8l 24 N 8l 3.82 .
14 Mn 8l 25 N 8l 5.94 .
14 Mn 8l 26 N 8l 2.03 .
14 Mn 8l 27 N 8l 4.01 .
14 Mn 8l 28 N 8l 4.90 .
14 Mn 8l 29 N 8l 8.31 .
14 Mn 8l 30 N 8l 3.72 .
14 Mn 8l 31 N 4i 2.03 .
14 Mn 8l 32 N 4i 5.94 .
14 Mn 8l 33 N 4i 3.82 .
14 Mn 8l 34 N 4i 6.83 .
14 Mn 8l 35 N 4h 4.90 .
14 Mn 8l 36 N 4h 4.01 .
14 Mn 8l 37 N 4h 1.97 .
14 Mn 8l 38 N 4h 7.64 .
15 Mn 8l 16 Mn 8l 4.28 .
15 Mn 8l 17 Mn 4j 3.35 .
15 Mn 8l 18 Mn 4j 5.45 .
15 Mn 8l 19 Mn 4j 3.20 .
15 Mn 8l 20 Mn 4j 2.81 .
15 Mn 8l 21 Co 2c 2.56 .
15 Mn 8l 22 Co 2c 6.27 .
15 Mn 8l 23 N 8l 4.41 .
15 Mn 8l 24 N 8l 7.53 .
15 Mn 8l 25 N 8l 5.51 .
15 Mn 8l 26 N 8l 8.23 .
15 Mn 8l 27 N 8l 7.03 .
15 Mn 8l 28 N 8l 5.22 .
15 Mn 8l 29 N 8l 1.92 .
15 Mn 8l 30 N 8l 6.05 .
15 Mn 8l 31 N 4i 4.96 .
15 Mn 8l 32 N 4i 3.84 .
15 Mn 8l 33 N 4i 3.69 .
15 Mn 8l 34 N 4i 1.98 .
15 Mn 8l 35 N 4h 2.02 .
15 Mn 8l 36 N 4h 3.74 .
15 Mn 8l 37 N 4h 6.86 .
15 Mn 8l 38 N 4h 3.74 .
16 Mn 8l 17 Mn 4j 5.45 .
16 Mn 8l 18 Mn 4j 3.35 .
16 Mn 8l 19 Mn 4j 2.81 .
16 Mn 8l 20 Mn 4j 3.20 .
16 Mn 8l 21 Co 2c 6.27 .
16 Mn 8l 22 Co 2c 2.56 .
16 Mn 8l 23 N 8l 7.53 .
16 Mn 8l 24 N 8l 4.41 .
16 Mn 8l 25 N 8l 8.23 .
16 Mn 8l 26 N 8l 5.51 .
16 Mn 8l 27 N 8l 5.22 .
16 Mn 8l 28 N 8l 7.03 .
16 Mn 8l 29 N 8l 6.05 .
16 Mn 8l 30 N 8l 1.92 .
16 Mn 8l 31 N 4i 3.84 .
16 Mn 8l 32 N 4i 4.96 .
16 Mn 8l 33 N 4i 1.98 .
16 Mn 8l 34 N 4i 3.69 .
16 Mn 8l 35 N 4h 3.74 .
16 Mn 8l 36 N 4h 2.02 .
16 Mn 8l 37 N 4h 3.74 .
16 Mn 8l 38 N 4h 6.86 .
17 Mn 4j 18 Mn 4j 4.28 .
17 Mn 4j 19 Mn 4j 3.20 .
17 Mn 4j 20 Mn 4j 2.81 .
17 Mn 4j 21 Co 2c 2.56 .
17 Mn 4j 22 Co 2c 6.27 .
17 Mn 4j 23 N 8l 5.51 .
17 Mn 4j 24 N 8l 8.23 .
17 Mn 4j 25 N 8l 4.41 .
17 Mn 4j 26 N 8l 7.53 .
17 Mn 4j 27 N 8l 7.03 .
17 Mn 4j 28 N 8l 5.22 .
17 Mn 4j 29 N 8l 3.74 .
17 Mn 4j 30 N 8l 6.86 .
17 Mn 4j 31 N 4i 3.69 .
17 Mn 4j 32 N 4i 1.98 .
17 Mn 4j 33 N 4i 4.96 .
17 Mn 4j 34 N 4i 3.84 .
17 Mn 4j 35 N 4h 2.02 .
17 Mn 4j 36 N 4h 3.74 .
17 Mn 4j 37 N 4h 6.05 .
17 Mn 4j 38 N 4h 1.92 .
18 Mn 4j 19 Mn 4j 2.81 .
18 Mn 4j 20 Mn 4j 3.20 .
18 Mn 4j 21 Co 2c 6.27 .
18 Mn 4j 22 Co 2c 2.56 .
18 Mn 4j 23 N 8l 8.23 .
18 Mn 4j 24 N 8l 5.51 .
18 Mn 4j 25 N 8l 7.53 .
18 Mn 4j 26 N 8l 4.41 .
18 Mn 4j 27 N 8l 5.22 .
18 Mn 4j 28 N 8l 7.03 .
18 Mn 4j 29 N 8l 6.86 .
18 Mn 4j 30 N 8l 3.74 .
18 Mn 4j 31 N 4i 1.98 .
18 Mn 4j 32 N 4i 3.69 .
18 Mn 4j 33 N 4i 3.84 .
18 Mn 4j 34 N 4i 4.96 .
18 Mn 4j 35 N 4h 3.74 .
18 Mn 4j 36 N 4h 2.02 .
18 Mn 4j 37 N 4h 1.92 .
18 Mn 4j 38 N 4h 6.05 .
19 Mn 4j 20 Mn 4j 4.25 .
19 Mn 4j 21 Co 2c 5.74 .
19 Mn 4j 22 Co 2c 3.58 .
19 Mn 4j 23 N 8l 7.15 .
19 Mn 4j 24 N 8l 5.31 .
19 Mn 4j 25 N 8l 7.15 .
19 Mn 4j 26 N 8l 5.31 .
19 Mn 4j 27 N 8l 6.31 .
19 Mn 4j 28 N 8l 8.32 .
19 Mn 4j 29 N 8l 4.90 .
19 Mn 4j 30 N 8l 4.02 .
19 Mn 4j 31 N 4i 2.00 .
19 Mn 4j 32 N 4i 3.66 .
19 Mn 4j 33 N 4i 2.00 .
19 Mn 4j 34 N 4i 3.66 .
19 Mn 4j 35 N 4h 3.75 .
19 Mn 4j 36 N 4h 1.97 .
19 Mn 4j 37 N 4h 4.02 .
19 Mn 4j 38 N 4h 4.90 .
20 Mn 4j 21 Co 2c 3.58 .
20 Mn 4j 22 Co 2c 5.74 .
20 Mn 4j 23 N 8l 5.31 .
20 Mn 4j 24 N 8l 7.15 .
20 Mn 4j 25 N 8l 5.31 .
20 Mn 4j 26 N 8l 7.15 .
20 Mn 4j 27 N 8l 8.32 .
20 Mn 4j 28 N 8l 6.31 .
20 Mn 4j 29 N 8l 4.02 .
20 Mn 4j 30 N 8l 4.90 .
20 Mn 4j 31 N 4i 3.66 .
20 Mn 4j 32 N 4i 2.00 .
20 Mn 4j 33 N 4i 3.66 .
20 Mn 4j 34 N 4i 2.00 .
20 Mn 4j 35 N 4h 1.97 .
20 Mn 4j 36 N 4h 3.75 .
20 Mn 4j 37 N 4h 4.90 .
20 Mn 4j 38 N 4h 4.02 .
21 Co 2c 22 Co 2c 8.58 .
21 Co 2c 23 N 8l 3.33 .
21 Co 2c 24 N 8l 5.84 .
21 Co 2c 25 N 8l 3.33 .
21 Co 2c 26 N 8l 5.84 .
21 Co 2c 27 N 8l 6.05 .
21 Co 2c 28 N 8l 3.01 .
21 Co 2c 29 N 8l 1.84 .
21 Co 2c 30 N 8l 8.03 .
21 Co 2c 31 N 4i 5.84 .
21 Co 2c 32 N 4i 3.33 .
21 Co 2c 33 N 4i 5.84 .
21 Co 2c 34 N 4i 3.33 .
21 Co 2c 35 N 4h 3.01 .
21 Co 2c 36 N 4h 6.05 .
21 Co 2c 37 N 4h 8.03 .
21 Co 2c 38 N 4h 1.84 .
22 Co 2c 23 N 8l 5.84 .
22 Co 2c 24 N 8l 3.33 .
22 Co 2c 25 N 8l 5.84 .
22 Co 2c 26 N 8l 3.33 .
22 Co 2c 27 N 8l 3.01 .
22 Co 2c 28 N 8l 6.05 .
22 Co 2c 29 N 8l 8.03 .
22 Co 2c 30 N 8l 1.84 .
22 Co 2c 31 N 4i 3.33 .
22 Co 2c 32 N 4i 5.84 .
22 Co 2c 33 N 4i 3.33 .
22 Co 2c 34 N 4i 5.84 .
22 Co 2c 35 N 4h 6.05 .
22 Co 2c 36 N 4h 3.01 .
22 Co 2c 37 N 4h 1.84 .
22 Co 2c 38 N 4h 8.03 .
23 N 8l 24 N 8l 4.09 .
23 N 8l 25 N 8l 3.25 .
23 N 8l 26 N 8l 5.30 .
23 N 8l 27 N 8l 3.06 .
23 N 8l 28 N 8l 2.81 .
23 N 8l 29 N 8l 2.83 .
23 N 8l 30 N 8l 5.61 .
23 N 8l 31 N 4i 8.58 .
23 N 8l 32 N 4i 5.19 .
23 N 8l 33 N 4i 7.89 .
23 N 8l 34 N 4i 4.06 .
23 N 8l 35 N 4h 5.69 .
23 N 8l 36 N 4h 6.84 .
23 N 8l 37 N 4h 6.50 .
23 N 8l 38 N 4h 4.24 .
24 N 8l 25 N 8l 5.30 .
24 N 8l 26 N 8l 3.25 .
24 N 8l 27 N 8l 2.81 .
24 N 8l 28 N 8l 3.06 .
24 N 8l 29 N 8l 5.61 .
24 N 8l 30 N 8l 2.83 .
24 N 8l 31 N 4i 5.19 .
24 N 8l 32 N 4i 8.58 .
24 N 8l 33 N 4i 4.06 .
24 N 8l 34 N 4i 7.89 .
24 N 8l 35 N 4h 6.84 .
24 N 8l 36 N 4h 5.69 .
24 N 8l 37 N 4h 4.24 .
24 N 8l 38 N 4h 6.50 .
25 N 8l 26 N 8l 4.09 .
25 N 8l 27 N 8l 3.06 .
25 N 8l 28 N 8l 2.81 .
25 N 8l 29 N 8l 4.24 .
25 N 8l 30 N 8l 6.50 .
25 N 8l 31 N 4i 7.89 .
25 N 8l 32 N 4i 4.06 .
25 N 8l 33 N 4i 8.58 .
25 N 8l 34 N 4i 5.19 .
25 N 8l 35 N 4h 5.69 .
25 N 8l 36 N 4h 6.84 .
25 N 8l 37 N 4h 5.61 .
25 N 8l 38 N 4h 2.83 .
26 N 8l 27 N 8l 2.81 .
26 N 8l 28 N 8l 3.06 .
26 N 8l 29 N 8l 6.50 .
26 N 8l 30 N 8l 4.24 .
26 N 8l 31 N 4i 4.06 .
26 N 8l 32 N 4i 7.89 .
26 N 8l 33 N 4i 5.19 .
26 N 8l 34 N 4i 8.58 .
26 N 8l 35 N 4h 6.84 .
26 N 8l 36 N 4h 5.69 .
26 N 8l 37 N 4h 2.83 .
26 N 8l 38 N 4h 5.61 .
27 N 8l 28 N 8l 4.23 .
27 N 8l 29 N 8l 5.25 .
27 N 8l 30 N 8l 3.53 .
27 N 8l 31 N 4i 5.69 .
27 N 8l 32 N 4i 6.84 .
27 N 8l 33 N 4i 5.69 .
27 N 8l 34 N 4i 6.84 .
27 N 8l 35 N 4h 8.58 .
27 N 8l 36 N 4h 6.02 .
27 N 8l 37 N 4h 3.53 .
27 N 8l 38 N 4h 5.25 .
28 N 8l 29 N 8l 3.53 .
28 N 8l 30 N 8l 5.25 .
28 N 8l 31 N 4i 6.84 .
28 N 8l 32 N 4i 5.69 .
28 N 8l 33 N 4i 6.84 .
28 N 8l 34 N 4i 5.69 .
28 N 8l 35 N 4h 6.02 .
28 N 8l 36 N 4h 8.58 .
28 N 8l 37 N 4h 5.25 .
28 N 8l 38 N 4h 3.53 .
29 N 8l 30 N 8l 7.89 .
29 N 8l 31 N 4i 6.50 .
29 N 8l 32 N 4i 4.24 .
29 N 8l 33 N 4i 5.61 .
29 N 8l 34 N 4i 2.83 .
29 N 8l 35 N 4h 3.53 .
29 N 8l 36 N 4h 5.25 .
29 N 8l 37 N 4h 8.58 .
29 N 8l 38 N 4h 3.08 .
30 N 8l 31 N 4i 4.24 .
30 N 8l 32 N 4i 6.50 .
30 N 8l 33 N 4i 2.83 .
30 N 8l 34 N 4i 5.61 .
30 N 8l 35 N 4h 5.25 .
30 N 8l 36 N 4h 3.53 .
30 N 8l 37 N 4h 3.08 .
30 N 8l 38 N 4h 8.58 .
31 N 4i 32 N 4i 4.09 .
31 N 4i 33 N 4i 3.25 .
31 N 4i 34 N 4i 5.30 .
31 N 4i 35 N 4h 3.06 .
31 N 4i 36 N 4h 2.81 .
31 N 4i 37 N 4h 2.83 .
31 N 4i 38 N 4h 5.61 .
32 N 4i 33 N 4i 5.30 .
32 N 4i 34 N 4i 3.25 .
32 N 4i 35 N 4h 2.81 .
32 N 4i 36 N 4h 3.06 .
32 N 4i 37 N 4h 5.61 .
32 N 4i 38 N 4h 2.83 .
33 N 4i 34 N 4i 4.09 .
33 N 4i 35 N 4h 3.06 .
33 N 4i 36 N 4h 2.81 .
33 N 4i 37 N 4h 4.24 .
33 N 4i 38 N 4h 6.50 .
34 N 4i 35 N 4h 2.81 .
34 N 4i 36 N 4h 3.06 .
34 N 4i 37 N 4h 6.50 .
34 N 4i 38 N 4h 4.24 .
35 N 4h 36 N 4h 4.23 .
35 N 4h 37 N 4h 5.25 .
35 N 4h 38 N 4h 3.53 .
36 N 4h 37 N 4h 3.53 .
36 N 4h 38 N 4h 5.25 .
37 N 4h 38 N 4h 7.89 .
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-1245992
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