Material:

Mn10FeN8

ID:

MMD-2714

Explore database:

Compounds with the same formula: Mn10FeN8 (1 entry found)
Compounds with the same elements: Mn-Fe-N (15 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

Mn10FeN8

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)

3.9460

b (Å)

7.1615

c (Å)

14.4200

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

407.498

Density (g/cm3)

5.846

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-156.5 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: Mn10FeN8

1 entry found

Compounds with the same elements: Mn-Fe-N

15 entries found

Binary compounds in Mn-Fe system

6 entries found

Binary compounds in Mn-N system

12 entries found

Binary compounds in Fe-N system

38 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

38.61 μB/cell

Averaged magnetic moment

1.02 μB/atom

Magnetic polarization, Js = μ0Ms

1.10 T (= 875.4 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.57 MJ/m3 (= 1.46 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.06 MJ/m3 (= -0.15 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.63 MJ/m3 (= -1.61 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

0.77

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 0.194987 -1.79 . .
2 Mn 4i 0.500000 0.500000 0.305013 -1.79 . .
3 Mn 4i 0.500000 0.733730 0.500000 2.23 . .
4 Mn 4i 0.000000 0.766270 0.000000 2.23 . .
5 Mn 4g 0.000000 0.270313 0.367603 2.35 . .
6 Mn 4g 0.500000 0.229687 0.132397 2.35 . .
7 Mn 4g 0.000000 0.729687 0.367603 2.35 . .
8 Mn 4g 0.500000 0.770313 0.132397 2.35 . .
9 Mn 8l 0.000000 0.500000 0.166023 2.26 . .
10 Mn 8l 0.500000 0.000000 0.333977 2.26 . .
11 Mn 8l 0.500000 0.500000 0.694987 -1.79 . .
12 Mn 8l 0.000000 0.000000 0.805013 -1.79 . .
13 Mn 8l 0.000000 0.233730 0.000000 2.23 . .
14 Mn 8l 0.500000 0.266270 0.500000 2.23 . .
15 Mn 8l 0.500000 0.770313 0.867603 2.35 . .
16 Mn 8l 0.000000 0.729687 0.632397 2.35 . .
17 Mn 4j 0.500000 0.229687 0.867603 2.35 . .
18 Mn 4j 0.000000 0.270313 0.632397 2.35 . .
19 Mn 4j 0.500000 0.000000 0.666023 2.26 . .
20 Mn 4j 0.000000 0.500000 0.833977 2.26 . .
21 Fe 2c 0.500000 0.500000 0.000000 1.59 . .
22 Fe 2c 0.000000 0.000000 0.500000 1.59 . .
23 N 8l 0.000000 0.767101 0.140409 0.02 . .
24 N 8l 0.500000 0.732899 0.359591 0.02 . .
25 N 8l 0.000000 0.232899 0.140409 0.02 . .
26 N 8l 0.500000 0.267101 0.359591 0.02 . .
27 N 8l 0.000000 0.000000 0.323152 0.03 . .
28 N 8l 0.500000 0.500000 0.176848 0.03 . .
29 N 8l 0.500000 0.766655 0.000000 -0.07 . .
30 N 8l 0.000000 0.733345 0.500000 -0.07 . .
31 N 4i 0.500000 0.267101 0.640409 0.02 . .
32 N 4i 0.000000 0.232899 0.859591 0.02 . .
33 N 4i 0.500000 0.732899 0.640409 0.02 . .
34 N 4i 0.000000 0.767101 0.859591 0.02 . .
35 N 4h 0.500000 0.500000 0.823152 0.03 . .
36 N 4h 0.000000 0.000000 0.676848 0.03 . .
37 N 4h 0.000000 0.266655 0.500000 -0.07 . .
38 N 4h 0.500000 0.233345 0.000000 -0.07 . .
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 4.39 .
1 Mn 4i 3 Mn 4i 5.18 .
1 Mn 4i 4 Mn 4i 3.27 .
1 Mn 4i 5 Mn 4g 3.15 .
1 Mn 4i 6 Mn 4g 2.72 .
1 Mn 4i 7 Mn 4g 3.15 .
1 Mn 4i 8 Mn 4g 2.72 .
1 Mn 4i 9 Mn 8l 3.61 .
1 Mn 4i 10 Mn 8l 2.81 .
1 Mn 4i 11 Mn 8l 8.29 .
1 Mn 4i 12 Mn 8l 5.62 .
1 Mn 4i 13 Mn 8l 3.27 .
1 Mn 4i 14 Mn 8l 5.18 .
1 Mn 4i 15 Mn 8l 5.37 .
1 Mn 4i 16 Mn 8l 6.60 .
1 Mn 4i 17 Mn 4j 5.37 .
1 Mn 4i 18 Mn 4j 6.60 .
1 Mn 4i 19 Mn 4j 7.07 .
1 Mn 4i 20 Mn 4j 6.32 .
1 Mn 4i 21 Fe 2c 4.96 .
1 Mn 4i 22 Fe 2c 4.40 .
1 Mn 4i 23 N 8l 1.84 .
1 Mn 4i 24 N 8l 3.63 .
1 Mn 4i 25 N 8l 1.84 .
1 Mn 4i 26 N 8l 3.63 .
1 Mn 4i 27 N 8l 1.85 .
1 Mn 4i 28 N 8l 4.10 .
1 Mn 4i 29 N 8l 3.82 .
1 Mn 4i 30 N 8l 4.79 .
1 Mn 4i 31 N 4i 6.99 .
1 Mn 4i 32 N 4i 5.12 .
1 Mn 4i 33 N 4i 6.99 .
1 Mn 4i 34 N 4i 5.12 .
1 Mn 4i 35 N 4h 6.74 .
1 Mn 4i 36 N 4h 6.95 .
1 Mn 4i 37 N 4h 4.79 .
1 Mn 4i 38 N 4h 3.82 .
2 Mn 4i 3 Mn 4i 3.27 .
2 Mn 4i 4 Mn 4i 5.18 .
2 Mn 4i 5 Mn 4g 2.72 .
2 Mn 4i 6 Mn 4g 3.15 .
2 Mn 4i 7 Mn 4g 2.72 .
2 Mn 4i 8 Mn 4g 3.15 .
2 Mn 4i 9 Mn 8l 2.81 .
2 Mn 4i 10 Mn 8l 3.61 .
2 Mn 4i 11 Mn 8l 5.62 .
2 Mn 4i 12 Mn 8l 8.29 .
2 Mn 4i 13 Mn 8l 5.18 .
2 Mn 4i 14 Mn 8l 3.27 .
2 Mn 4i 15 Mn 8l 6.60 .
2 Mn 4i 16 Mn 8l 5.37 .
2 Mn 4i 17 Mn 4j 6.60 .
2 Mn 4i 18 Mn 4j 5.37 .
2 Mn 4i 19 Mn 4j 6.32 .
2 Mn 4i 20 Mn 4j 7.07 .
2 Mn 4i 21 Fe 2c 4.40 .
2 Mn 4i 22 Fe 2c 4.96 .
2 Mn 4i 23 N 8l 3.63 .
2 Mn 4i 24 N 8l 1.84 .
2 Mn 4i 25 N 8l 3.63 .
2 Mn 4i 26 N 8l 1.84 .
2 Mn 4i 27 N 8l 4.10 .
2 Mn 4i 28 N 8l 1.85 .
2 Mn 4i 29 N 8l 4.79 .
2 Mn 4i 30 N 8l 3.82 .
2 Mn 4i 31 N 4i 5.12 .
2 Mn 4i 32 N 4i 6.99 .
2 Mn 4i 33 N 4i 5.12 .
2 Mn 4i 34 N 4i 6.99 .
2 Mn 4i 35 N 4h 6.95 .
2 Mn 4i 36 N 4h 6.74 .
2 Mn 4i 37 N 4h 3.82 .
2 Mn 4i 38 N 4h 4.79 .
3 Mn 4i 4 Mn 4i 7.48 .
3 Mn 4i 5 Mn 4g 4.31 .
3 Mn 4i 6 Mn 4g 6.38 .
3 Mn 4i 7 Mn 4g 2.75 .
3 Mn 4i 8 Mn 4g 5.31 .
3 Mn 4i 9 Mn 8l 5.47 .
3 Mn 4i 10 Mn 8l 3.06 .
3 Mn 4i 11 Mn 8l 3.27 .
3 Mn 4i 12 Mn 8l 5.18 .
3 Mn 4i 13 Mn 8l 8.29 .
3 Mn 4i 14 Mn 8l 3.35 .
3 Mn 4i 15 Mn 8l 5.31 .
3 Mn 4i 16 Mn 8l 2.75 .
3 Mn 4i 17 Mn 4j 6.38 .
3 Mn 4i 18 Mn 4j 4.31 .
3 Mn 4i 19 Mn 4j 3.06 .
3 Mn 4i 20 Mn 4j 5.47 .
3 Mn 4i 21 Fe 2c 7.40 .
3 Mn 4i 22 Fe 2c 2.74 .
3 Mn 4i 23 N 8l 5.55 .
3 Mn 4i 24 N 8l 2.02 .
3 Mn 4i 25 N 8l 6.60 .
3 Mn 4i 26 N 8l 3.91 .
3 Mn 4i 27 N 8l 3.75 .
3 Mn 4i 28 N 8l 4.95 .
3 Mn 4i 29 N 8l 7.21 .
3 Mn 4i 30 N 8l 1.97 .
3 Mn 4i 31 N 4i 3.91 .
3 Mn 4i 32 N 4i 6.60 .
3 Mn 4i 33 N 4i 2.02 .
3 Mn 4i 34 N 4i 5.55 .
3 Mn 4i 35 N 4h 4.95 .
3 Mn 4i 36 N 4h 3.75 .
3 Mn 4i 37 N 4h 3.88 .
3 Mn 4i 38 N 4h 8.05 .
4 Mn 4i 5 Mn 4g 6.38 .
4 Mn 4i 6 Mn 4g 4.31 .
4 Mn 4i 7 Mn 4g 5.31 .
4 Mn 4i 8 Mn 4g 2.75 .
4 Mn 4i 9 Mn 8l 3.06 .
4 Mn 4i 10 Mn 8l 5.47 .
4 Mn 4i 11 Mn 8l 5.18 .
4 Mn 4i 12 Mn 8l 3.27 .
4 Mn 4i 13 Mn 8l 3.35 .
4 Mn 4i 14 Mn 8l 8.29 .
4 Mn 4i 15 Mn 8l 2.75 .
4 Mn 4i 16 Mn 8l 5.31 .
4 Mn 4i 17 Mn 4j 4.31 .
4 Mn 4i 18 Mn 4j 6.38 .
4 Mn 4i 19 Mn 4j 5.47 .
4 Mn 4i 20 Mn 4j 3.06 .
4 Mn 4i 21 Fe 2c 2.74 .
4 Mn 4i 22 Fe 2c 7.40 .
4 Mn 4i 23 N 8l 2.02 .
4 Mn 4i 24 N 8l 5.55 .
4 Mn 4i 25 N 8l 3.91 .
4 Mn 4i 26 N 8l 6.60 .
4 Mn 4i 27 N 8l 4.95 .
4 Mn 4i 28 N 8l 3.75 .
4 Mn 4i 29 N 8l 1.97 .
4 Mn 4i 30 N 8l 7.21 .
4 Mn 4i 31 N 4i 6.60 .
4 Mn 4i 32 N 4i 3.91 .
4 Mn 4i 33 N 4i 5.55 .
4 Mn 4i 34 N 4i 2.02 .
4 Mn 4i 35 N 4h 3.75 .
4 Mn 4i 36 N 4h 4.95 .
4 Mn 4i 37 N 4h 8.05 .
4 Mn 4i 38 N 4h 3.88 .
5 Mn 4g 6 Mn 4g 3.93 .
5 Mn 4g 7 Mn 4g 3.29 .
5 Mn 4g 8 Mn 4g 5.31 .
5 Mn 4g 9 Mn 8l 3.34 .
5 Mn 4g 10 Mn 8l 2.81 .
5 Mn 4g 11 Mn 8l 5.37 .
5 Mn 4g 12 Mn 8l 6.60 .
5 Mn 4g 13 Mn 8l 5.31 .
5 Mn 4g 14 Mn 8l 2.75 .
5 Mn 4g 15 Mn 8l 8.29 .
5 Mn 4g 16 Mn 8l 5.04 .
5 Mn 4g 17 Mn 4j 7.48 .
5 Mn 4g 18 Mn 4j 3.82 .
5 Mn 4g 19 Mn 4j 5.11 .
5 Mn 4g 20 Mn 4j 6.92 .
5 Mn 4g 21 Fe 2c 5.89 .
5 Mn 4g 22 Fe 2c 2.72 .
5 Mn 4g 23 N 8l 4.84 .
5 Mn 4g 24 N 8l 3.86 .
5 Mn 4g 25 N 8l 3.29 .
5 Mn 4g 26 N 8l 1.98 .
5 Mn 4g 27 N 8l 2.04 .
5 Mn 4g 28 N 8l 3.76 .
5 Mn 4g 29 N 8l 6.68 .
5 Mn 4g 30 N 8l 3.83 .
5 Mn 4g 31 N 4i 4.40 .
5 Mn 4g 32 N 4i 7.10 .
5 Mn 4g 33 N 4i 5.51 .
5 Mn 4g 34 N 4i 7.94 .
5 Mn 4g 35 N 4h 7.05 .
5 Mn 4g 36 N 4h 4.86 .
5 Mn 4g 37 N 4h 1.91 .
5 Mn 4g 38 N 4h 5.66 .
6 Mn 4g 7 Mn 4g 5.31 .
6 Mn 4g 8 Mn 4g 3.29 .
6 Mn 4g 9 Mn 8l 2.81 .
6 Mn 4g 10 Mn 8l 3.34 .
6 Mn 4g 11 Mn 8l 6.60 .
6 Mn 4g 12 Mn 8l 5.37 .
6 Mn 4g 13 Mn 8l 2.75 .
6 Mn 4g 14 Mn 8l 5.31 .
6 Mn 4g 15 Mn 8l 5.04 .
6 Mn 4g 16 Mn 8l 8.29 .
6 Mn 4g 17 Mn 4j 3.82 .
6 Mn 4g 18 Mn 4j 7.48 .
6 Mn 4g 19 Mn 4j 6.92 .
6 Mn 4g 20 Mn 4j 5.11 .
6 Mn 4g 21 Fe 2c 2.72 .
6 Mn 4g 22 Fe 2c 5.89 .
6 Mn 4g 23 N 8l 3.86 .
6 Mn 4g 24 N 8l 4.84 .
6 Mn 4g 25 N 8l 1.98 .
6 Mn 4g 26 N 8l 3.29 .
6 Mn 4g 27 N 8l 3.76 .
6 Mn 4g 28 N 8l 2.04 .
6 Mn 4g 29 N 8l 3.83 .
6 Mn 4g 30 N 8l 6.68 .
6 Mn 4g 31 N 4i 7.10 .
6 Mn 4g 32 N 4i 4.40 .
6 Mn 4g 33 N 4i 7.94 .
6 Mn 4g 34 N 4i 5.51 .
6 Mn 4g 35 N 4h 4.86 .
6 Mn 4g 36 N 4h 7.05 .
6 Mn 4g 37 N 4h 5.66 .
6 Mn 4g 38 N 4h 1.91 .
7 Mn 4g 8 Mn 4g 3.93 .
7 Mn 4g 9 Mn 8l 3.34 .
7 Mn 4g 10 Mn 8l 2.81 .
7 Mn 4g 11 Mn 8l 5.37 .
7 Mn 4g 12 Mn 8l 6.60 .
7 Mn 4g 13 Mn 8l 6.38 .
7 Mn 4g 14 Mn 8l 4.31 .
7 Mn 4g 15 Mn 8l 7.48 .
7 Mn 4g 16 Mn 8l 3.82 .
7 Mn 4g 17 Mn 4j 8.29 .
7 Mn 4g 18 Mn 4j 5.04 .
7 Mn 4g 19 Mn 4j 5.11 .
7 Mn 4g 20 Mn 4j 6.92 .
7 Mn 4g 21 Fe 2c 5.89 .
7 Mn 4g 22 Fe 2c 2.72 .
7 Mn 4g 23 N 8l 3.29 .
7 Mn 4g 24 N 8l 1.98 .
7 Mn 4g 25 N 8l 4.84 .
7 Mn 4g 26 N 8l 3.86 .
7 Mn 4g 27 N 8l 2.04 .
7 Mn 4g 28 N 8l 3.76 .
7 Mn 4g 29 N 8l 5.66 .
7 Mn 4g 30 N 8l 1.91 .
7 Mn 4g 31 N 4i 5.51 .
7 Mn 4g 32 N 4i 7.94 .
7 Mn 4g 33 N 4i 4.40 .
7 Mn 4g 34 N 4i 7.10 .
7 Mn 4g 35 N 4h 7.05 .
7 Mn 4g 36 N 4h 4.86 .
7 Mn 4g 37 N 4h 3.83 .
7 Mn 4g 38 N 4h 6.68 .
8 Mn 4g 9 Mn 8l 2.81 .
8 Mn 4g 10 Mn 8l 3.34 .
8 Mn 4g 11 Mn 8l 6.60 .
8 Mn 4g 12 Mn 8l 5.37 .
8 Mn 4g 13 Mn 8l 4.31 .
8 Mn 4g 14 Mn 8l 6.38 .
8 Mn 4g 15 Mn 8l 3.82 .
8 Mn 4g 16 Mn 8l 7.48 .
8 Mn 4g 17 Mn 4j 5.04 .
8 Mn 4g 18 Mn 4j 8.29 .
8 Mn 4g 19 Mn 4j 6.92 .
8 Mn 4g 20 Mn 4j 5.11 .
8 Mn 4g 21 Fe 2c 2.72 .
8 Mn 4g 22 Fe 2c 5.89 .
8 Mn 4g 23 N 8l 1.98 .
8 Mn 4g 24 N 8l 3.29 .
8 Mn 4g 25 N 8l 3.86 .
8 Mn 4g 26 N 8l 4.84 .
8 Mn 4g 27 N 8l 3.76 .
8 Mn 4g 28 N 8l 2.04 .
8 Mn 4g 29 N 8l 1.91 .
8 Mn 4g 30 N 8l 5.66 .
8 Mn 4g 31 N 4i 7.94 .
8 Mn 4g 32 N 4i 5.51 .
8 Mn 4g 33 N 4i 7.10 .
8 Mn 4g 34 N 4i 4.40 .
8 Mn 4g 35 N 4h 4.86 .
8 Mn 4g 36 N 4h 7.05 .
8 Mn 4g 37 N 4h 6.68 .
8 Mn 4g 38 N 4h 3.83 .
9 Mn 8l 10 Mn 8l 4.75 .
9 Mn 8l 11 Mn 8l 7.07 .
9 Mn 8l 12 Mn 8l 6.32 .
9 Mn 8l 13 Mn 8l 3.06 .
9 Mn 8l 14 Mn 8l 5.47 .
9 Mn 8l 15 Mn 8l 5.11 .
9 Mn 8l 16 Mn 8l 6.92 .
9 Mn 8l 17 Mn 4j 5.11 .
9 Mn 8l 18 Mn 4j 6.92 .
9 Mn 8l 19 Mn 4j 8.29 .
9 Mn 8l 20 Mn 4j 4.79 .
9 Mn 8l 21 Fe 2c 3.10 .
9 Mn 8l 22 Fe 2c 6.00 .
9 Mn 8l 23 N 8l 1.95 .
9 Mn 8l 24 N 8l 3.80 .
9 Mn 8l 25 N 8l 1.95 .
9 Mn 8l 26 N 8l 3.80 .
9 Mn 8l 27 N 8l 4.24 .
9 Mn 8l 28 N 8l 1.98 .
9 Mn 8l 29 N 8l 3.64 .
9 Mn 8l 30 N 8l 5.10 .
9 Mn 8l 31 N 4i 7.31 .
9 Mn 8l 32 N 4i 4.82 .
9 Mn 8l 33 N 4i 7.31 .
9 Mn 8l 34 N 4i 4.82 .
9 Mn 8l 35 N 4h 5.32 .
9 Mn 8l 36 N 4h 7.91 .
9 Mn 8l 37 N 4h 5.10 .
9 Mn 8l 38 N 4h 3.64 .
10 Mn 8l 11 Mn 8l 6.32 .
10 Mn 8l 12 Mn 8l 7.07 .
10 Mn 8l 13 Mn 8l 5.47 .
10 Mn 8l 14 Mn 8l 3.06 .
10 Mn 8l 15 Mn 8l 6.92 .
10 Mn 8l 16 Mn 8l 5.11 .
10 Mn 8l 17 Mn 4j 6.92 .
10 Mn 8l 18 Mn 4j 5.11 .
10 Mn 8l 19 Mn 4j 4.79 .
10 Mn 8l 20 Mn 4j 8.29 .
10 Mn 8l 21 Fe 2c 6.00 .
10 Mn 8l 22 Fe 2c 3.10 .
10 Mn 8l 23 N 8l 3.80 .
10 Mn 8l 24 N 8l 1.95 .
10 Mn 8l 25 N 8l 3.80 .
10 Mn 8l 26 N 8l 1.95 .
10 Mn 8l 27 N 8l 1.98 .
10 Mn 8l 28 N 8l 4.24 .
10 Mn 8l 29 N 8l 5.10 .
10 Mn 8l 30 N 8l 3.64 .
10 Mn 8l 31 N 4i 4.82 .
10 Mn 8l 32 N 4i 7.31 .
10 Mn 8l 33 N 4i 4.82 .
10 Mn 8l 34 N 4i 7.31 .
10 Mn 8l 35 N 4h 7.91 .
10 Mn 8l 36 N 4h 5.32 .
10 Mn 8l 37 N 4h 3.64 .
10 Mn 8l 38 N 4h 5.10 .
11 Mn 8l 12 Mn 8l 4.39 .
11 Mn 8l 13 Mn 8l 5.18 .
11 Mn 8l 14 Mn 8l 3.27 .
11 Mn 8l 15 Mn 8l 3.15 .
11 Mn 8l 16 Mn 8l 2.72 .
11 Mn 8l 17 Mn 4j 3.15 .
11 Mn 8l 18 Mn 4j 2.72 .
11 Mn 8l 19 Mn 4j 3.61 .
11 Mn 8l 20 Mn 4j 2.81 .
11 Mn 8l 21 Fe 2c 4.40 .
11 Mn 8l 22 Fe 2c 4.96 .
11 Mn 8l 23 N 8l 6.99 .
11 Mn 8l 24 N 8l 5.12 .
11 Mn 8l 25 N 8l 6.99 .
11 Mn 8l 26 N 8l 5.12 .
11 Mn 8l 27 N 8l 6.74 .
11 Mn 8l 28 N 8l 6.95 .
11 Mn 8l 29 N 8l 4.79 .
11 Mn 8l 30 N 8l 3.82 .
11 Mn 8l 31 N 4i 1.84 .
11 Mn 8l 32 N 4i 3.63 .
11 Mn 8l 33 N 4i 1.84 .
11 Mn 8l 34 N 4i 3.63 .
11 Mn 8l 35 N 4h 1.85 .
11 Mn 8l 36 N 4h 4.10 .
11 Mn 8l 37 N 4h 3.82 .
11 Mn 8l 38 N 4h 4.79 .
12 Mn 8l 13 Mn 8l 3.27 .
12 Mn 8l 14 Mn 8l 5.18 .
12 Mn 8l 15 Mn 8l 2.72 .
12 Mn 8l 16 Mn 8l 3.15 .
12 Mn 8l 17 Mn 4j 2.72 .
12 Mn 8l 18 Mn 4j 3.15 .
12 Mn 8l 19 Mn 4j 2.81 .
12 Mn 8l 20 Mn 4j 3.61 .
12 Mn 8l 21 Fe 2c 4.96 .
12 Mn 8l 22 Fe 2c 4.40 .
12 Mn 8l 23 N 8l 5.12 .
12 Mn 8l 24 N 8l 6.99 .
12 Mn 8l 25 N 8l 5.12 .
12 Mn 8l 26 N 8l 6.99 .
12 Mn 8l 27 N 8l 6.95 .
12 Mn 8l 28 N 8l 6.74 .
12 Mn 8l 29 N 8l 3.82 .
12 Mn 8l 30 N 8l 4.79 .
12 Mn 8l 31 N 4i 3.63 .
12 Mn 8l 32 N 4i 1.84 .
12 Mn 8l 33 N 4i 3.63 .
12 Mn 8l 34 N 4i 1.84 .
12 Mn 8l 35 N 4h 4.10 .
12 Mn 8l 36 N 4h 1.85 .
12 Mn 8l 37 N 4h 4.79 .
12 Mn 8l 38 N 4h 3.82 .
13 Mn 8l 14 Mn 8l 7.48 .
13 Mn 8l 15 Mn 8l 4.31 .
13 Mn 8l 16 Mn 8l 6.38 .
13 Mn 8l 17 Mn 4j 2.75 .
13 Mn 8l 18 Mn 4j 5.31 .
13 Mn 8l 19 Mn 4j 5.47 .
13 Mn 8l 20 Mn 4j 3.06 .
13 Mn 8l 21 Fe 2c 2.74 .
13 Mn 8l 22 Fe 2c 7.40 .
13 Mn 8l 23 N 8l 3.91 .
13 Mn 8l 24 N 8l 6.60 .
13 Mn 8l 25 N 8l 2.02 .
13 Mn 8l 26 N 8l 5.55 .
13 Mn 8l 27 N 8l 4.95 .
13 Mn 8l 28 N 8l 3.75 .
13 Mn 8l 29 N 8l 3.88 .
13 Mn 8l 30 N 8l 8.05 .
13 Mn 8l 31 N 4i 5.55 .
13 Mn 8l 32 N 4i 2.02 .
13 Mn 8l 33 N 4i 6.60 .
13 Mn 8l 34 N 4i 3.91 .
13 Mn 8l 35 N 4h 3.75 .
13 Mn 8l 36 N 4h 4.95 .
13 Mn 8l 37 N 4h 7.21 .
13 Mn 8l 38 N 4h 1.97 .
14 Mn 8l 15 Mn 8l 6.38 .
14 Mn 8l 16 Mn 8l 4.31 .
14 Mn 8l 17 Mn 4j 5.31 .
14 Mn 8l 18 Mn 4j 2.75 .
14 Mn 8l 19 Mn 4j 3.06 .
14 Mn 8l 20 Mn 4j 5.47 .
14 Mn 8l 21 Fe 2c 7.40 .
14 Mn 8l 22 Fe 2c 2.74 .
14 Mn 8l 23 N 8l 6.60 .
14 Mn 8l 24 N 8l 3.91 .
14 Mn 8l 25 N 8l 5.55 .
14 Mn 8l 26 N 8l 2.02 .
14 Mn 8l 27 N 8l 3.75 .
14 Mn 8l 28 N 8l 4.95 .
14 Mn 8l 29 N 8l 8.05 .
14 Mn 8l 30 N 8l 3.88 .
14 Mn 8l 31 N 4i 2.02 .
14 Mn 8l 32 N 4i 5.55 .
14 Mn 8l 33 N 4i 3.91 .
14 Mn 8l 34 N 4i 6.60 .
14 Mn 8l 35 N 4h 4.95 .
14 Mn 8l 36 N 4h 3.75 .
14 Mn 8l 37 N 4h 1.97 .
14 Mn 8l 38 N 4h 7.21 .
15 Mn 8l 16 Mn 8l 3.93 .
15 Mn 8l 17 Mn 4j 3.29 .
15 Mn 8l 18 Mn 4j 5.31 .
15 Mn 8l 19 Mn 4j 3.34 .
15 Mn 8l 20 Mn 4j 2.81 .
15 Mn 8l 21 Fe 2c 2.72 .
15 Mn 8l 22 Fe 2c 5.89 .
15 Mn 8l 23 N 8l 4.40 .
15 Mn 8l 24 N 8l 7.10 .
15 Mn 8l 25 N 8l 5.51 .
15 Mn 8l 26 N 8l 7.94 .
15 Mn 8l 27 N 8l 7.05 .
15 Mn 8l 28 N 8l 4.86 .
15 Mn 8l 29 N 8l 1.91 .
15 Mn 8l 30 N 8l 5.66 .
15 Mn 8l 31 N 4i 4.84 .
15 Mn 8l 32 N 4i 3.86 .
15 Mn 8l 33 N 4i 3.29 .
15 Mn 8l 34 N 4i 1.98 .
15 Mn 8l 35 N 4h 2.04 .
15 Mn 8l 36 N 4h 3.76 .
15 Mn 8l 37 N 4h 6.68 .
15 Mn 8l 38 N 4h 3.83 .
16 Mn 8l 17 Mn 4j 5.31 .
16 Mn 8l 18 Mn 4j 3.29 .
16 Mn 8l 19 Mn 4j 2.81 .
16 Mn 8l 20 Mn 4j 3.34 .
16 Mn 8l 21 Fe 2c 5.89 .
16 Mn 8l 22 Fe 2c 2.72 .
16 Mn 8l 23 N 8l 7.10 .
16 Mn 8l 24 N 8l 4.40 .
16 Mn 8l 25 N 8l 7.94 .
16 Mn 8l 26 N 8l 5.51 .
16 Mn 8l 27 N 8l 4.86 .
16 Mn 8l 28 N 8l 7.05 .
16 Mn 8l 29 N 8l 5.66 .
16 Mn 8l 30 N 8l 1.91 .
16 Mn 8l 31 N 4i 3.86 .
16 Mn 8l 32 N 4i 4.84 .
16 Mn 8l 33 N 4i 1.98 .
16 Mn 8l 34 N 4i 3.29 .
16 Mn 8l 35 N 4h 3.76 .
16 Mn 8l 36 N 4h 2.04 .
16 Mn 8l 37 N 4h 3.83 .
16 Mn 8l 38 N 4h 6.68 .
17 Mn 4j 18 Mn 4j 3.93 .
17 Mn 4j 19 Mn 4j 3.34 .
17 Mn 4j 20 Mn 4j 2.81 .
17 Mn 4j 21 Fe 2c 2.72 .
17 Mn 4j 22 Fe 2c 5.89 .
17 Mn 4j 23 N 8l 5.51 .
17 Mn 4j 24 N 8l 7.94 .
17 Mn 4j 25 N 8l 4.40 .
17 Mn 4j 26 N 8l 7.10 .
17 Mn 4j 27 N 8l 7.05 .
17 Mn 4j 28 N 8l 4.86 .
17 Mn 4j 29 N 8l 3.83 .
17 Mn 4j 30 N 8l 6.68 .
17 Mn 4j 31 N 4i 3.29 .
17 Mn 4j 32 N 4i 1.98 .
17 Mn 4j 33 N 4i 4.84 .
17 Mn 4j 34 N 4i 3.86 .
17 Mn 4j 35 N 4h 2.04 .
17 Mn 4j 36 N 4h 3.76 .
17 Mn 4j 37 N 4h 5.66 .
17 Mn 4j 38 N 4h 1.91 .
18 Mn 4j 19 Mn 4j 2.81 .
18 Mn 4j 20 Mn 4j 3.34 .
18 Mn 4j 21 Fe 2c 5.89 .
18 Mn 4j 22 Fe 2c 2.72 .
18 Mn 4j 23 N 8l 7.94 .
18 Mn 4j 24 N 8l 5.51 .
18 Mn 4j 25 N 8l 7.10 .
18 Mn 4j 26 N 8l 4.40 .
18 Mn 4j 27 N 8l 4.86 .
18 Mn 4j 28 N 8l 7.05 .
18 Mn 4j 29 N 8l 6.68 .
18 Mn 4j 30 N 8l 3.83 .
18 Mn 4j 31 N 4i 1.98 .
18 Mn 4j 32 N 4i 3.29 .
18 Mn 4j 33 N 4i 3.86 .
18 Mn 4j 34 N 4i 4.84 .
18 Mn 4j 35 N 4h 3.76 .
18 Mn 4j 36 N 4h 2.04 .
18 Mn 4j 37 N 4h 1.91 .
18 Mn 4j 38 N 4h 5.66 .
19 Mn 4j 20 Mn 4j 4.75 .
19 Mn 4j 21 Fe 2c 6.00 .
19 Mn 4j 22 Fe 2c 3.10 .
19 Mn 4j 23 N 8l 7.31 .
19 Mn 4j 24 N 8l 4.82 .
19 Mn 4j 25 N 8l 7.31 .
19 Mn 4j 26 N 8l 4.82 .
19 Mn 4j 27 N 8l 5.32 .
19 Mn 4j 28 N 8l 7.91 .
19 Mn 4j 29 N 8l 5.10 .
19 Mn 4j 30 N 8l 3.64 .
19 Mn 4j 31 N 4i 1.95 .
19 Mn 4j 32 N 4i 3.80 .
19 Mn 4j 33 N 4i 1.95 .
19 Mn 4j 34 N 4i 3.80 .
19 Mn 4j 35 N 4h 4.24 .
19 Mn 4j 36 N 4h 1.98 .
19 Mn 4j 37 N 4h 3.64 .
19 Mn 4j 38 N 4h 5.10 .
20 Mn 4j 21 Fe 2c 3.10 .
20 Mn 4j 22 Fe 2c 6.00 .
20 Mn 4j 23 N 8l 4.82 .
20 Mn 4j 24 N 8l 7.31 .
20 Mn 4j 25 N 8l 4.82 .
20 Mn 4j 26 N 8l 7.31 .
20 Mn 4j 27 N 8l 7.91 .
20 Mn 4j 28 N 8l 5.32 .
20 Mn 4j 29 N 8l 3.64 .
20 Mn 4j 30 N 8l 5.10 .
20 Mn 4j 31 N 4i 3.80 .
20 Mn 4j 32 N 4i 1.95 .
20 Mn 4j 33 N 4i 3.80 .
20 Mn 4j 34 N 4i 1.95 .
20 Mn 4j 35 N 4h 1.98 .
20 Mn 4j 36 N 4h 4.24 .
20 Mn 4j 37 N 4h 5.10 .
20 Mn 4j 38 N 4h 3.64 .
21 Fe 2c 22 Fe 2c 8.29 .
21 Fe 2c 23 N 8l 3.41 .
21 Fe 2c 24 N 8l 5.45 .
21 Fe 2c 25 N 8l 3.41 .
21 Fe 2c 26 N 8l 5.45 .
21 Fe 2c 27 N 8l 6.20 .
21 Fe 2c 28 N 8l 2.55 .
21 Fe 2c 29 N 8l 1.91 .
21 Fe 2c 30 N 8l 7.66 .
21 Fe 2c 31 N 4i 5.45 .
21 Fe 2c 32 N 4i 3.41 .
21 Fe 2c 33 N 4i 5.45 .
21 Fe 2c 34 N 4i 3.41 .
21 Fe 2c 35 N 4h 2.55 .
21 Fe 2c 36 N 4h 6.20 .
21 Fe 2c 37 N 4h 7.66 .
21 Fe 2c 38 N 4h 1.91 .
22 Fe 2c 23 N 8l 5.45 .
22 Fe 2c 24 N 8l 3.41 .
22 Fe 2c 25 N 8l 5.45 .
22 Fe 2c 26 N 8l 3.41 .
22 Fe 2c 27 N 8l 2.55 .
22 Fe 2c 28 N 8l 6.20 .
22 Fe 2c 29 N 8l 7.66 .
22 Fe 2c 30 N 8l 1.91 .
22 Fe 2c 31 N 4i 3.41 .
22 Fe 2c 32 N 4i 5.45 .
22 Fe 2c 33 N 4i 3.41 .
22 Fe 2c 34 N 4i 5.45 .
22 Fe 2c 35 N 4h 6.20 .
22 Fe 2c 36 N 4h 2.55 .
22 Fe 2c 37 N 4h 1.91 .
22 Fe 2c 38 N 4h 7.66 .
23 N 8l 24 N 8l 3.73 .
23 N 8l 25 N 8l 3.34 .
23 N 8l 26 N 8l 5.17 .
23 N 8l 27 N 8l 3.12 .
23 N 8l 28 N 8l 2.80 .
23 N 8l 29 N 8l 2.83 .
23 N 8l 30 N 8l 5.19 .
23 N 8l 31 N 4i 8.29 .
23 N 8l 32 N 4i 5.25 .
23 N 8l 33 N 4i 7.48 .
23 N 8l 34 N 4i 4.05 .
23 N 8l 35 N 4h 5.34 .
23 N 8l 36 N 4h 6.89 .
23 N 8l 37 N 4h 6.30 .
23 N 8l 38 N 4h 4.38 .
24 N 8l 25 N 8l 5.17 .
24 N 8l 26 N 8l 3.34 .
24 N 8l 27 N 8l 2.80 .
24 N 8l 28 N 8l 3.12 .
24 N 8l 29 N 8l 5.19 .
24 N 8l 30 N 8l 2.83 .
24 N 8l 31 N 4i 5.25 .
24 N 8l 32 N 4i 8.29 .
24 N 8l 33 N 4i 4.05 .
24 N 8l 34 N 4i 7.48 .
24 N 8l 35 N 4h 6.89 .
24 N 8l 36 N 4h 5.34 .
24 N 8l 37 N 4h 4.38 .
24 N 8l 38 N 4h 6.30 .
25 N 8l 26 N 8l 3.73 .
25 N 8l 27 N 8l 3.12 .
25 N 8l 28 N 8l 2.80 .
25 N 8l 29 N 8l 4.38 .
25 N 8l 30 N 8l 6.30 .
25 N 8l 31 N 4i 7.48 .
25 N 8l 32 N 4i 4.05 .
25 N 8l 33 N 4i 8.29 .
25 N 8l 34 N 4i 5.25 .
25 N 8l 35 N 4h 5.34 .
25 N 8l 36 N 4h 6.89 .
25 N 8l 37 N 4h 5.19 .
25 N 8l 38 N 4h 2.83 .
26 N 8l 27 N 8l 2.80 .
26 N 8l 28 N 8l 3.12 .
26 N 8l 29 N 8l 6.30 .
26 N 8l 30 N 8l 4.38 .
26 N 8l 31 N 4i 4.05 .
26 N 8l 32 N 4i 7.48 .
26 N 8l 33 N 4i 5.25 .
26 N 8l 34 N 4i 8.29 .
26 N 8l 35 N 4h 6.89 .
26 N 8l 36 N 4h 5.34 .
26 N 8l 37 N 4h 2.83 .
26 N 8l 38 N 4h 5.19 .
27 N 8l 28 N 8l 4.60 .
27 N 8l 29 N 8l 5.33 .
27 N 8l 30 N 8l 3.19 .
27 N 8l 31 N 4i 5.34 .
27 N 8l 32 N 4i 6.89 .
27 N 8l 33 N 4i 5.34 .
27 N 8l 34 N 4i 6.89 .
27 N 8l 35 N 4h 8.29 .
27 N 8l 36 N 4h 5.10 .
27 N 8l 37 N 4h 3.19 .
27 N 8l 38 N 4h 5.33 .
28 N 8l 29 N 8l 3.19 .
28 N 8l 30 N 8l 5.33 .
28 N 8l 31 N 4i 6.89 .
28 N 8l 32 N 4i 5.34 .
28 N 8l 33 N 4i 6.89 .
28 N 8l 34 N 4i 5.34 .
28 N 8l 35 N 4h 5.10 .
28 N 8l 36 N 4h 8.29 .
28 N 8l 37 N 4h 5.33 .
28 N 8l 38 N 4h 3.19 .
29 N 8l 30 N 8l 7.48 .
29 N 8l 31 N 4i 6.30 .
29 N 8l 32 N 4i 4.38 .
29 N 8l 33 N 4i 5.19 .
29 N 8l 34 N 4i 2.83 .
29 N 8l 35 N 4h 3.19 .
29 N 8l 36 N 4h 5.33 .
29 N 8l 37 N 4h 8.29 .
29 N 8l 38 N 4h 3.34 .
30 N 8l 31 N 4i 4.38 .
30 N 8l 32 N 4i 6.30 .
30 N 8l 33 N 4i 2.83 .
30 N 8l 34 N 4i 5.19 .
30 N 8l 35 N 4h 5.33 .
30 N 8l 36 N 4h 3.19 .
30 N 8l 37 N 4h 3.34 .
30 N 8l 38 N 4h 8.29 .
31 N 4i 32 N 4i 3.73 .
31 N 4i 33 N 4i 3.34 .
31 N 4i 34 N 4i 5.17 .
31 N 4i 35 N 4h 3.12 .
31 N 4i 36 N 4h 2.80 .
31 N 4i 37 N 4h 2.83 .
31 N 4i 38 N 4h 5.19 .
32 N 4i 33 N 4i 5.17 .
32 N 4i 34 N 4i 3.34 .
32 N 4i 35 N 4h 2.80 .
32 N 4i 36 N 4h 3.12 .
32 N 4i 37 N 4h 5.19 .
32 N 4i 38 N 4h 2.83 .
33 N 4i 34 N 4i 3.73 .
33 N 4i 35 N 4h 3.12 .
33 N 4i 36 N 4h 2.80 .
33 N 4i 37 N 4h 4.38 .
33 N 4i 38 N 4h 6.30 .
34 N 4i 35 N 4h 2.80 .
34 N 4i 36 N 4h 3.12 .
34 N 4i 37 N 4h 6.30 .
34 N 4i 38 N 4h 4.38 .
35 N 4h 36 N 4h 4.60 .
35 N 4h 37 N 4h 5.33 .
35 N 4h 38 N 4h 3.19 .
36 N 4h 37 N 4h 3.19 .
36 N 4h 38 N 4h 5.33 .
37 N 4h 38 N 4h 7.48 .
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) = (16, 8, 4) 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-1246793
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