Material:

Mn2Fe9N8

ID:

MMD-2692

Explore database:

Compounds with the same formula: Mn2Fe9N8 (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

monoclinic

Space group number

12

Hermann-Mauguin

C2/m

Hall

-C 2y

Point group

2/m

Structure data:

Normalized formula

Mn2Fe9N8

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)

17.1627

b (Å)

3.7925

c (Å)

6.0268

α (deg.)

90.000

β (deg.)

109.667

γ (deg.)

90.000

Volume (Å3)

369.394

Density (g/cm3)

6.514

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

123.0 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: Mn2Fe9N8

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

24.20 μB/cell

Averaged magnetic moment

0.64 μB/atom

Magnetic polarization, Js = μ0Ms

0.76 T (= 604.8 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 0.821881 0.000000 0.858665 -1.23 . .
2 Mn 4i 0.678119 0.500000 0.141335 -1.23 . .
3 Mn 4i 0.321881 0.500000 0.858665 -1.23 . .
4 Mn 4i 0.178119 0.000000 0.141335 -1.23 . .
5 Fe 2d 0.000000 0.500000 0.500000 1.74 . .
6 Fe 2d 0.985095 0.000000 0.216573 0.68 . .
7 Fe 4i 0.514905 0.500000 0.783427 0.68 . .
8 Fe 4i 0.650359 0.000000 0.809865 1.74 . .
9 Fe 4i 0.849641 0.500000 0.190135 1.74 . .
10 Fe 4i 0.579647 0.000000 0.176267 2.04 . .
11 Fe 4i 0.920353 0.500000 0.823733 2.04 . .
12 Fe 4i 0.796967 0.000000 0.405946 1.31 . .
13 Fe 4i 0.703033 0.500000 0.594054 1.31 . .
14 Fe 4i 0.500000 0.000000 0.500000 1.74 . .
15 Fe 4i 0.485095 0.500000 0.216573 0.68 . .
16 Fe 4i 0.014905 0.000000 0.783427 0.68 . .
17 Fe 4i 0.150359 0.500000 0.809865 1.74 . .
18 Fe 4i 0.349641 0.000000 0.190135 1.74 . .
19 Fe 4i 0.079647 0.500000 0.176267 2.04 . .
20 Fe 4i 0.420353 0.000000 0.823733 2.04 . .
21 Fe 4i 0.296967 0.500000 0.405946 1.31 . .
22 Fe 4i 0.203033 0.000000 0.594054 1.31 . .
23 N 4i 0.895075 0.000000 0.701833 0.03 . .
24 N 4i 0.604925 0.500000 0.298167 0.03 . .
25 N 4i 0.859492 0.000000 0.185068 0.06 . .
26 N 4i 0.640508 0.500000 0.814932 0.06 . .
27 N 4i 0.723298 0.000000 0.626383 0.06 . .
28 N 4i 0.776702 0.500000 0.373617 0.06 . .
29 N 4i 0.535839 0.000000 0.825328 -0.03 . .
30 N 4i 0.964161 0.500000 0.174672 -0.03 . .
31 N 4i 0.395075 0.500000 0.701833 0.03 . .
32 N 4i 0.104925 0.000000 0.298167 0.03 . .
33 N 4i 0.359492 0.500000 0.185068 0.06 . .
34 N 4i 0.140508 0.000000 0.814932 0.06 . .
35 N 4i 0.223298 0.500000 0.626383 0.06 . .
36 N 4i 0.276702 0.000000 0.373617 0.06 . .
37 N 4i 0.035839 0.500000 0.825328 -0.03 . .
38 N 4i 0.464161 0.000000 0.174672 -0.03 . .
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 3.93 .
1 Mn 4i 3 Mn 4i 8.79 .
1 Mn 4i 4 Mn 4i 5.77 .
1 Mn 4i 5 Fe 2d 4.46 .
1 Mn 4i 6 Fe 2d 2.90 .
1 Mn 4i 7 Fe 4i 5.47 .
1 Mn 4i 8 Fe 4i 2.86 .
1 Mn 4i 9 Fe 4i 2.68 .
1 Mn 4i 10 Fe 4i 4.76 .
1 Mn 4i 11 Fe 4i 2.60 .
1 Mn 4i 12 Fe 4i 2.62 .
1 Mn 4i 13 Fe 4i 2.85 .
1 Mn 4i 14 Fe 4i 5.21 .
1 Mn 4i 15 Fe 4i 6.08 .
1 Mn 4i 16 Fe 4i 3.49 .
1 Mn 4i 17 Fe 4i 6.05 .
1 Mn 4i 18 Fe 4i 7.74 .
1 Mn 4i 19 Fe 4i 4.60 .
1 Mn 4i 20 Fe 4i 6.82 .
1 Mn 4i 21 Fe 4i 7.93 .
1 Mn 4i 22 Fe 4i 6.55 .
1 Mn 4i 23 N 4i 1.81 .
1 Mn 4i 24 N 4i 4.52 .
1 Mn 4i 25 N 4i 1.85 .
1 Mn 4i 26 N 4i 3.58 .
1 Mn 4i 27 N 4i 1.80 .
1 Mn 4i 28 N 4i 3.35 .
1 Mn 4i 29 N 4i 4.85 .
1 Mn 4i 30 N 4i 3.17 .
1 Mn 4i 31 N 4i 7.31 .
1 Mn 4i 32 N 4i 4.69 .
1 Mn 4i 33 N 4i 7.83 .
1 Mn 4i 34 N 4i 5.56 .
1 Mn 4i 35 N 4i 7.14 .
1 Mn 4i 36 N 4i 7.37 .
1 Mn 4i 37 N 4i 4.20 .
1 Mn 4i 38 N 4i 6.14 .
2 Mn 4i 3 Mn 4i 5.77 .
2 Mn 4i 4 Mn 4i 8.79 .
2 Mn 4i 5 Fe 2d 5.21 .
2 Mn 4i 6 Fe 2d 5.47 .
2 Mn 4i 7 Fe 4i 2.90 .
2 Mn 4i 8 Fe 4i 2.68 .
2 Mn 4i 9 Fe 4i 2.86 .
2 Mn 4i 10 Fe 4i 2.60 .
2 Mn 4i 11 Fe 4i 4.76 .
2 Mn 4i 12 Fe 4i 2.85 .
2 Mn 4i 13 Fe 4i 2.62 .
2 Mn 4i 14 Fe 4i 4.46 .
2 Mn 4i 15 Fe 4i 3.49 .
2 Mn 4i 16 Fe 4i 6.08 .
2 Mn 4i 17 Fe 4i 7.74 .
2 Mn 4i 18 Fe 4i 6.05 .
2 Mn 4i 19 Fe 4i 6.82 .
2 Mn 4i 20 Fe 4i 4.60 .
2 Mn 4i 21 Fe 4i 6.55 .
2 Mn 4i 22 Fe 4i 7.93 .
2 Mn 4i 23 N 4i 4.52 .
2 Mn 4i 24 N 4i 1.81 .
2 Mn 4i 25 N 4i 3.58 .
2 Mn 4i 26 N 4i 1.85 .
2 Mn 4i 27 N 4i 3.35 .
2 Mn 4i 28 N 4i 1.80 .
2 Mn 4i 29 N 4i 3.17 .
2 Mn 4i 30 N 4i 4.85 .
2 Mn 4i 31 N 4i 4.69 .
2 Mn 4i 32 N 4i 7.31 .
2 Mn 4i 33 N 4i 5.56 .
2 Mn 4i 34 N 4i 7.83 .
2 Mn 4i 35 N 4i 7.37 .
2 Mn 4i 36 N 4i 7.14 .
2 Mn 4i 37 N 4i 6.14 .
2 Mn 4i 38 N 4i 4.20 .
3 Mn 4i 4 Mn 4i 3.93 .
3 Mn 4i 5 Fe 2d 5.21 .
3 Mn 4i 6 Fe 2d 6.08 .
3 Mn 4i 7 Fe 4i 3.49 .
3 Mn 4i 8 Fe 4i 6.05 .
3 Mn 4i 9 Fe 4i 7.74 .
3 Mn 4i 10 Fe 4i 4.60 .
3 Mn 4i 11 Fe 4i 6.82 .
3 Mn 4i 12 Fe 4i 7.93 .
3 Mn 4i 13 Fe 4i 6.55 .
3 Mn 4i 14 Fe 4i 4.46 .
3 Mn 4i 15 Fe 4i 2.90 .
3 Mn 4i 16 Fe 4i 5.47 .
3 Mn 4i 17 Fe 4i 2.86 .
3 Mn 4i 18 Fe 4i 2.68 .
3 Mn 4i 19 Fe 4i 4.76 .
3 Mn 4i 20 Fe 4i 2.60 .
3 Mn 4i 21 Fe 4i 2.62 .
3 Mn 4i 22 Fe 4i 2.85 .
3 Mn 4i 23 N 4i 7.31 .
3 Mn 4i 24 N 4i 4.69 .
3 Mn 4i 25 N 4i 7.83 .
3 Mn 4i 26 N 4i 5.56 .
3 Mn 4i 27 N 4i 7.14 .
3 Mn 4i 28 N 4i 7.37 .
3 Mn 4i 29 N 4i 4.20 .
3 Mn 4i 30 N 4i 6.14 .
3 Mn 4i 31 N 4i 1.81 .
3 Mn 4i 32 N 4i 4.52 .
3 Mn 4i 33 N 4i 1.85 .
3 Mn 4i 34 N 4i 3.58 .
3 Mn 4i 35 N 4i 1.80 .
3 Mn 4i 36 N 4i 3.35 .
3 Mn 4i 37 N 4i 4.85 .
3 Mn 4i 38 N 4i 3.17 .
4 Mn 4i 5 Fe 2d 4.46 .
4 Mn 4i 6 Fe 2d 3.49 .
4 Mn 4i 7 Fe 4i 6.08 .
4 Mn 4i 8 Fe 4i 7.74 .
4 Mn 4i 9 Fe 4i 6.05 .
4 Mn 4i 10 Fe 4i 6.82 .
4 Mn 4i 11 Fe 4i 4.60 .
4 Mn 4i 12 Fe 4i 6.55 .
4 Mn 4i 13 Fe 4i 7.93 .
4 Mn 4i 14 Fe 4i 5.21 .
4 Mn 4i 15 Fe 4i 5.47 .
4 Mn 4i 16 Fe 4i 2.90 .
4 Mn 4i 17 Fe 4i 2.68 .
4 Mn 4i 18 Fe 4i 2.86 .
4 Mn 4i 19 Fe 4i 2.60 .
4 Mn 4i 20 Fe 4i 4.76 .
4 Mn 4i 21 Fe 4i 2.85 .
4 Mn 4i 22 Fe 4i 2.62 .
4 Mn 4i 23 N 4i 4.69 .
4 Mn 4i 24 N 4i 7.31 .
4 Mn 4i 25 N 4i 5.56 .
4 Mn 4i 26 N 4i 7.83 .
4 Mn 4i 27 N 4i 7.37 .
4 Mn 4i 28 N 4i 7.14 .
4 Mn 4i 29 N 4i 6.14 .
4 Mn 4i 30 N 4i 4.20 .
4 Mn 4i 31 N 4i 4.52 .
4 Mn 4i 32 N 4i 1.81 .
4 Mn 4i 33 N 4i 3.58 .
4 Mn 4i 34 N 4i 1.85 .
4 Mn 4i 35 N 4i 3.35 .
4 Mn 4i 36 N 4i 1.80 .
4 Mn 4i 37 N 4i 3.17 .
4 Mn 4i 38 N 4i 4.85 .
5 Fe 2d 6 Fe 2d 2.51 .
5 Fe 2d 7 Fe 4i 7.99 .
5 Fe 2d 8 Fe 4i 6.33 .
5 Fe 2d 9 Fe 4i 2.63 .
5 Fe 2d 10 Fe 4i 7.07 .
5 Fe 2d 11 Fe 4i 2.73 .
5 Fe 2d 12 Fe 4i 3.84 .
5 Fe 2d 13 Fe 4i 5.31 .
5 Fe 2d 14 Fe 4i 8.79 .
5 Fe 2d 15 Fe 4i 7.99 .
5 Fe 2d 16 Fe 4i 2.51 .
5 Fe 2d 17 Fe 4i 2.63 .
5 Fe 2d 18 Fe 4i 6.33 .
5 Fe 2d 19 Fe 4i 2.73 .
5 Fe 2d 20 Fe 4i 7.07 .
5 Fe 2d 21 Fe 4i 5.31 .
5 Fe 2d 22 Fe 4i 3.84 .
5 Fe 2d 23 N 4i 3.13 .
5 Fe 2d 24 N 4i 6.47 .
5 Fe 2d 25 N 4i 3.15 .
5 Fe 2d 26 N 4i 6.16 .
5 Fe 2d 27 N 4i 5.40 .
5 Fe 2d 28 N 4i 3.65 .
5 Fe 2d 29 N 4i 7.86 .
5 Fe 2d 30 N 4i 1.85 .
5 Fe 2d 31 N 4i 6.47 .
5 Fe 2d 32 N 4i 3.13 .
5 Fe 2d 33 N 4i 6.16 .
5 Fe 2d 34 N 4i 3.15 .
5 Fe 2d 35 N 4i 3.65 .
5 Fe 2d 36 N 4i 5.40 .
5 Fe 2d 37 N 4i 1.85 .
5 Fe 2d 38 N 4i 7.86 .
6 Fe 2d 7 Fe 4i 7.83 .
6 Fe 2d 8 Fe 4i 5.43 .
6 Fe 2d 9 Fe 4i 2.96 .
6 Fe 2d 10 Fe 4i 6.88 .
6 Fe 2d 11 Fe 4i 2.94 .
6 Fe 2d 12 Fe 4i 3.77 .
6 Fe 2d 13 Fe 4i 5.37 .
6 Fe 2d 14 Fe 4i 7.99 .
6 Fe 2d 15 Fe 4i 8.79 .
6 Fe 2d 16 Fe 4i 2.82 .
6 Fe 2d 17 Fe 4i 4.20 .
6 Fe 2d 18 Fe 4i 6.31 .
6 Fe 2d 19 Fe 4i 2.56 .
6 Fe 2d 20 Fe 4i 7.13 .
6 Fe 2d 21 Fe 4i 5.43 .
6 Fe 2d 22 Fe 4i 3.67 .
6 Fe 2d 23 N 4i 2.96 .
6 Fe 2d 24 N 4i 6.97 .
6 Fe 2d 25 N 4i 2.10 .
6 Fe 2d 26 N 4i 5.90 .
6 Fe 2d 27 N 4i 4.70 .
6 Fe 2d 28 N 4i 4.42 .
6 Fe 2d 29 N 4i 7.26 .
6 Fe 2d 30 N 4i 1.93 .
6 Fe 2d 31 N 4i 6.91 .
6 Fe 2d 32 N 4i 1.95 .
6 Fe 2d 33 N 4i 6.76 .
6 Fe 2d 34 N 4i 3.69 .
6 Fe 2d 35 N 4i 4.43 .
6 Fe 2d 36 N 4i 4.77 .
6 Fe 2d 37 N 4i 3.36 .
6 Fe 2d 38 N 4i 8.31 .
7 Fe 4i 8 Fe 4i 2.96 .
7 Fe 4i 9 Fe 4i 5.43 .
7 Fe 4i 10 Fe 4i 2.94 .
7 Fe 4i 11 Fe 4i 6.88 .
7 Fe 4i 12 Fe 4i 5.37 .
7 Fe 4i 13 Fe 4i 3.77 .
7 Fe 4i 14 Fe 4i 2.51 .
7 Fe 4i 15 Fe 4i 2.82 .
7 Fe 4i 16 Fe 4i 8.79 .
7 Fe 4i 17 Fe 4i 6.31 .
7 Fe 4i 18 Fe 4i 4.20 .
7 Fe 4i 19 Fe 4i 7.13 .
7 Fe 4i 20 Fe 4i 2.56 .
7 Fe 4i 21 Fe 4i 3.67 .
7 Fe 4i 22 Fe 4i 5.43 .
7 Fe 4i 23 N 4i 6.97 .
7 Fe 4i 24 N 4i 2.96 .
7 Fe 4i 25 N 4i 5.90 .
7 Fe 4i 26 N 4i 2.10 .
7 Fe 4i 27 N 4i 4.42 .
7 Fe 4i 28 N 4i 4.70 .
7 Fe 4i 29 N 4i 1.93 .
7 Fe 4i 30 N 4i 7.26 .
7 Fe 4i 31 N 4i 1.95 .
7 Fe 4i 32 N 4i 6.91 .
7 Fe 4i 33 N 4i 3.69 .
7 Fe 4i 34 N 4i 6.76 .
7 Fe 4i 35 N 4i 4.77 .
7 Fe 4i 36 N 4i 4.43 .
7 Fe 4i 37 N 4i 8.31 .
7 Fe 4i 38 N 4i 3.36 .
8 Fe 4i 9 Fe 4i 3.91 .
8 Fe 4i 10 Fe 4i 2.86 .
8 Fe 4i 11 Fe 4i 4.98 .
8 Fe 4i 12 Fe 4i 3.63 .
8 Fe 4i 13 Fe 4i 2.63 .
8 Fe 4i 14 Fe 4i 2.63 .
8 Fe 4i 15 Fe 4i 4.20 .
8 Fe 4i 16 Fe 4i 6.31 .
8 Fe 4i 17 Fe 4i 8.79 .
8 Fe 4i 18 Fe 4i 5.25 .
8 Fe 4i 19 Fe 4i 7.20 .
8 Fe 4i 20 Fe 4i 3.98 .
8 Fe 4i 21 Fe 4i 6.03 .
8 Fe 4i 22 Fe 4i 7.34 .
8 Fe 4i 23 N 4i 4.46 .
8 Fe 4i 24 N 4i 3.48 .
8 Fe 4i 25 N 4i 3.54 .
8 Fe 4i 26 N 4i 1.90 .
8 Fe 4i 27 N 4i 1.93 .
8 Fe 4i 28 N 4i 3.86 .
8 Fe 4i 29 N 4i 2.00 .
8 Fe 4i 30 N 4i 5.43 .
8 Fe 4i 31 N 4i 4.61 .
8 Fe 4i 32 N 4i 7.35 .
8 Fe 4i 33 N 4i 5.48 .
8 Fe 4i 34 N 4i 8.40 .
8 Fe 4i 35 N 4i 7.29 .
8 Fe 4i 36 N 4i 6.06 .
8 Fe 4i 37 N 4i 6.85 .
8 Fe 4i 38 N 4i 4.08 .
9 Fe 4i 10 Fe 4i 4.98 .
9 Fe 4i 11 Fe 4i 2.86 .
9 Fe 4i 12 Fe 4i 2.63 .
9 Fe 4i 13 Fe 4i 3.63 .
9 Fe 4i 14 Fe 4i 6.33 .
9 Fe 4i 15 Fe 4i 6.31 .
9 Fe 4i 16 Fe 4i 4.20 .
9 Fe 4i 17 Fe 4i 5.25 .
9 Fe 4i 18 Fe 4i 8.79 .
9 Fe 4i 19 Fe 4i 3.98 .
9 Fe 4i 20 Fe 4i 7.20 .
9 Fe 4i 21 Fe 4i 7.34 .
9 Fe 4i 22 Fe 4i 6.03 .
9 Fe 4i 23 N 4i 3.48 .
9 Fe 4i 24 N 4i 4.46 .
9 Fe 4i 25 N 4i 1.90 .
9 Fe 4i 26 N 4i 3.54 .
9 Fe 4i 27 N 4i 3.86 .
9 Fe 4i 28 N 4i 1.93 .
9 Fe 4i 29 N 4i 5.43 .
9 Fe 4i 30 N 4i 2.00 .
9 Fe 4i 31 N 4i 7.35 .
9 Fe 4i 32 N 4i 4.61 .
9 Fe 4i 33 N 4i 8.40 .
9 Fe 4i 34 N 4i 5.48 .
9 Fe 4i 35 N 4i 6.06 .
9 Fe 4i 36 N 4i 7.29 .
9 Fe 4i 37 N 4i 4.08 .
9 Fe 4i 38 N 4i 6.85 .
10 Fe 4i 11 Fe 4i 6.14 .
10 Fe 4i 12 Fe 4i 3.51 .
10 Fe 4i 13 Fe 4i 3.29 .
10 Fe 4i 14 Fe 4i 2.73 .
10 Fe 4i 15 Fe 4i 2.56 .
10 Fe 4i 16 Fe 4i 7.13 .
10 Fe 4i 17 Fe 4i 7.20 .
10 Fe 4i 18 Fe 4i 3.98 .
10 Fe 4i 19 Fe 4i 8.79 .
10 Fe 4i 20 Fe 4i 2.84 .
10 Fe 4i 21 Fe 4i 5.79 .
10 Fe 4i 22 Fe 4i 6.23 .
10 Fe 4i 23 N 4i 5.27 .
10 Fe 4i 24 N 4i 2.03 .
10 Fe 4i 25 N 4i 4.79 .
10 Fe 4i 26 N 4i 3.31 .
10 Fe 4i 27 N 4i 2.99 .
10 Fe 4i 28 N 4i 3.71 .
10 Fe 4i 29 N 4i 1.99 .
10 Fe 4i 30 N 4i 6.87 .
10 Fe 4i 31 N 4i 3.96 .
10 Fe 4i 32 N 4i 8.08 .
10 Fe 4i 33 N 4i 4.24 .
10 Fe 4i 34 N 4i 7.11 .
10 Fe 4i 35 N 4i 6.19 .
10 Fe 4i 36 N 4i 5.71 .
10 Fe 4i 37 N 4i 7.72 .
10 Fe 4i 38 N 4i 1.98 .
11 Fe 4i 12 Fe 4i 3.29 .
11 Fe 4i 13 Fe 4i 3.51 .
11 Fe 4i 14 Fe 4i 7.07 .
11 Fe 4i 15 Fe 4i 7.13 .
11 Fe 4i 16 Fe 4i 2.56 .
11 Fe 4i 17 Fe 4i 3.98 .
11 Fe 4i 18 Fe 4i 7.20 .
11 Fe 4i 19 Fe 4i 2.84 .
11 Fe 4i 20 Fe 4i 8.79 .
11 Fe 4i 21 Fe 4i 6.23 .
11 Fe 4i 22 Fe 4i 5.79 .
11 Fe 4i 23 N 4i 2.03 .
11 Fe 4i 24 N 4i 5.27 .
11 Fe 4i 25 N 4i 3.31 .
11 Fe 4i 26 N 4i 4.79 .
11 Fe 4i 27 N 4i 3.71 .
11 Fe 4i 28 N 4i 2.99 .
11 Fe 4i 29 N 4i 6.87 .
11 Fe 4i 30 N 4i 1.99 .
11 Fe 4i 31 N 4i 8.08 .
11 Fe 4i 32 N 4i 3.96 .
11 Fe 4i 33 N 4i 7.11 .
11 Fe 4i 34 N 4i 4.24 .
11 Fe 4i 35 N 4i 5.71 .
11 Fe 4i 36 N 4i 6.19 .
11 Fe 4i 37 N 4i 1.98 .
11 Fe 4i 38 N 4i 7.72 .
12 Fe 4i 13 Fe 4i 2.95 .
12 Fe 4i 14 Fe 4i 5.31 .
12 Fe 4i 15 Fe 4i 5.43 .
12 Fe 4i 16 Fe 4i 3.67 .
12 Fe 4i 17 Fe 4i 6.03 .
12 Fe 4i 18 Fe 4i 7.34 .
12 Fe 4i 19 Fe 4i 5.79 .
12 Fe 4i 20 Fe 4i 6.23 .
12 Fe 4i 21 Fe 4i 8.79 .
12 Fe 4i 22 Fe 4i 6.67 .
12 Fe 4i 23 N 4i 2.00 .
12 Fe 4i 24 N 4i 3.67 .
12 Fe 4i 25 N 4i 1.97 .
12 Fe 4i 26 N 4i 4.13 .
12 Fe 4i 27 N 4i 2.12 .
12 Fe 4i 28 N 4i 1.93 .
12 Fe 4i 29 N 4i 4.67 .
12 Fe 4i 30 N 4i 4.06 .
12 Fe 4i 31 N 4i 7.03 .
12 Fe 4i 32 N 4i 5.54 .
12 Fe 4i 33 N 4i 7.42 .
12 Fe 4i 34 N 4i 5.57 .
12 Fe 4i 35 N 4i 7.24 .
12 Fe 4i 36 N 4i 8.30 .
12 Fe 4i 37 N 4i 4.45 .
12 Fe 4i 38 N 4i 5.40 .
13 Fe 4i 14 Fe 4i 3.84 .
13 Fe 4i 15 Fe 4i 3.67 .
13 Fe 4i 16 Fe 4i 5.43 .
13 Fe 4i 17 Fe 4i 7.34 .
13 Fe 4i 18 Fe 4i 6.03 .
13 Fe 4i 19 Fe 4i 6.23 .
13 Fe 4i 20 Fe 4i 5.79 .
13 Fe 4i 21 Fe 4i 6.67 .
13 Fe 4i 22 Fe 4i 8.79 .
13 Fe 4i 23 N 4i 3.67 .
13 Fe 4i 24 N 4i 2.00 .
13 Fe 4i 25 N 4i 4.13 .
13 Fe 4i 26 N 4i 1.97 .
13 Fe 4i 27 N 4i 1.93 .
13 Fe 4i 28 N 4i 2.12 .
13 Fe 4i 29 N 4i 4.06 .
13 Fe 4i 30 N 4i 4.67 .
13 Fe 4i 31 N 4i 5.54 .
13 Fe 4i 32 N 4i 7.03 .
13 Fe 4i 33 N 4i 5.57 .
13 Fe 4i 34 N 4i 7.42 .
13 Fe 4i 35 N 4i 8.30 .
13 Fe 4i 36 N 4i 7.24 .
13 Fe 4i 37 N 4i 5.40 .
13 Fe 4i 38 N 4i 4.45 .
14 Fe 4i 15 Fe 4i 2.51 .
14 Fe 4i 16 Fe 4i 7.99 .
14 Fe 4i 17 Fe 4i 6.33 .
14 Fe 4i 18 Fe 4i 2.63 .
14 Fe 4i 19 Fe 4i 7.07 .
14 Fe 4i 20 Fe 4i 2.73 .
14 Fe 4i 21 Fe 4i 3.84 .
14 Fe 4i 22 Fe 4i 5.31 .
14 Fe 4i 23 N 4i 6.47 .
14 Fe 4i 24 N 4i 3.13 .
14 Fe 4i 25 N 4i 6.16 .
14 Fe 4i 26 N 4i 3.15 .
14 Fe 4i 27 N 4i 3.65 .
14 Fe 4i 28 N 4i 5.40 .
14 Fe 4i 29 N 4i 1.85 .
14 Fe 4i 30 N 4i 7.86 .
14 Fe 4i 31 N 4i 3.13 .
14 Fe 4i 32 N 4i 6.47 .
14 Fe 4i 33 N 4i 3.15 .
14 Fe 4i 34 N 4i 6.16 .
14 Fe 4i 35 N 4i 5.40 .
14 Fe 4i 36 N 4i 3.65 .
14 Fe 4i 37 N 4i 7.86 .
14 Fe 4i 38 N 4i 1.85 .
15 Fe 4i 16 Fe 4i 7.83 .
15 Fe 4i 17 Fe 4i 5.43 .
15 Fe 4i 18 Fe 4i 2.96 .
15 Fe 4i 19 Fe 4i 6.88 .
15 Fe 4i 20 Fe 4i 2.94 .
15 Fe 4i 21 Fe 4i 3.77 .
15 Fe 4i 22 Fe 4i 5.37 .
15 Fe 4i 23 N 4i 6.91 .
15 Fe 4i 24 N 4i 1.95 .
15 Fe 4i 25 N 4i 6.76 .
15 Fe 4i 26 N 4i 3.69 .
15 Fe 4i 27 N 4i 4.43 .
15 Fe 4i 28 N 4i 4.77 .
15 Fe 4i 29 N 4i 3.36 .
15 Fe 4i 30 N 4i 8.31 .
15 Fe 4i 31 N 4i 2.96 .
15 Fe 4i 32 N 4i 6.97 .
15 Fe 4i 33 N 4i 2.10 .
15 Fe 4i 34 N 4i 5.90 .
15 Fe 4i 35 N 4i 4.70 .
15 Fe 4i 36 N 4i 4.42 .
15 Fe 4i 37 N 4i 7.26 .
15 Fe 4i 38 N 4i 1.93 .
16 Fe 4i 17 Fe 4i 2.96 .
16 Fe 4i 18 Fe 4i 5.43 .
16 Fe 4i 19 Fe 4i 2.94 .
16 Fe 4i 20 Fe 4i 6.88 .
16 Fe 4i 21 Fe 4i 5.37 .
16 Fe 4i 22 Fe 4i 3.77 .
16 Fe 4i 23 N 4i 1.95 .
16 Fe 4i 24 N 4i 6.91 .
16 Fe 4i 25 N 4i 3.69 .
16 Fe 4i 26 N 4i 6.76 .
16 Fe 4i 27 N 4i 4.77 .
16 Fe 4i 28 N 4i 4.43 .
16 Fe 4i 29 N 4i 8.31 .
16 Fe 4i 30 N 4i 3.36 .
16 Fe 4i 31 N 4i 6.97 .
16 Fe 4i 32 N 4i 2.96 .
16 Fe 4i 33 N 4i 5.90 .
16 Fe 4i 34 N 4i 2.10 .
16 Fe 4i 35 N 4i 4.42 .
16 Fe 4i 36 N 4i 4.70 .
16 Fe 4i 37 N 4i 1.93 .
16 Fe 4i 38 N 4i 7.26 .
17 Fe 4i 18 Fe 4i 3.91 .
17 Fe 4i 19 Fe 4i 2.86 .
17 Fe 4i 20 Fe 4i 4.98 .
17 Fe 4i 21 Fe 4i 3.63 .
17 Fe 4i 22 Fe 4i 2.63 .
17 Fe 4i 23 N 4i 4.61 .
17 Fe 4i 24 N 4i 7.35 .
17 Fe 4i 25 N 4i 5.48 .
17 Fe 4i 26 N 4i 8.40 .
17 Fe 4i 27 N 4i 7.29 .
17 Fe 4i 28 N 4i 6.06 .
17 Fe 4i 29 N 4i 6.85 .
17 Fe 4i 30 N 4i 4.08 .
17 Fe 4i 31 N 4i 4.46 .
17 Fe 4i 32 N 4i 3.48 .
17 Fe 4i 33 N 4i 3.54 .
17 Fe 4i 34 N 4i 1.90 .
17 Fe 4i 35 N 4i 1.93 .
17 Fe 4i 36 N 4i 3.86 .
17 Fe 4i 37 N 4i 2.00 .
17 Fe 4i 38 N 4i 5.43 .
18 Fe 4i 19 Fe 4i 4.98 .
18 Fe 4i 20 Fe 4i 2.86 .
18 Fe 4i 21 Fe 4i 2.63 .
18 Fe 4i 22 Fe 4i 3.63 .
18 Fe 4i 23 N 4i 7.35 .
18 Fe 4i 24 N 4i 4.61 .
18 Fe 4i 25 N 4i 8.40 .
18 Fe 4i 26 N 4i 5.48 .
18 Fe 4i 27 N 4i 6.06 .
18 Fe 4i 28 N 4i 7.29 .
18 Fe 4i 29 N 4i 4.08 .
18 Fe 4i 30 N 4i 6.85 .
18 Fe 4i 31 N 4i 3.48 .
18 Fe 4i 32 N 4i 4.46 .
18 Fe 4i 33 N 4i 1.90 .
18 Fe 4i 34 N 4i 3.54 .
18 Fe 4i 35 N 4i 3.86 .
18 Fe 4i 36 N 4i 1.93 .
18 Fe 4i 37 N 4i 5.43 .
18 Fe 4i 38 N 4i 2.00 .
19 Fe 4i 20 Fe 4i 6.14 .
19 Fe 4i 21 Fe 4i 3.51 .
19 Fe 4i 22 Fe 4i 3.29 .
19 Fe 4i 23 N 4i 3.96 .
19 Fe 4i 24 N 4i 8.08 .
19 Fe 4i 25 N 4i 4.24 .
19 Fe 4i 26 N 4i 7.11 .
19 Fe 4i 27 N 4i 6.19 .
19 Fe 4i 28 N 4i 5.71 .
19 Fe 4i 29 N 4i 7.72 .
19 Fe 4i 30 N 4i 1.98 .
19 Fe 4i 31 N 4i 5.27 .
19 Fe 4i 32 N 4i 2.03 .
19 Fe 4i 33 N 4i 4.79 .
19 Fe 4i 34 N 4i 3.31 .
19 Fe 4i 35 N 4i 2.99 .
19 Fe 4i 36 N 4i 3.71 .
19 Fe 4i 37 N 4i 1.99 .
19 Fe 4i 38 N 4i 6.87 .
20 Fe 4i 21 Fe 4i 3.29 .
20 Fe 4i 22 Fe 4i 3.51 .
20 Fe 4i 23 N 4i 8.08 .
20 Fe 4i 24 N 4i 3.96 .
20 Fe 4i 25 N 4i 7.11 .
20 Fe 4i 26 N 4i 4.24 .
20 Fe 4i 27 N 4i 5.71 .
20 Fe 4i 28 N 4i 6.19 .
20 Fe 4i 29 N 4i 1.98 .
20 Fe 4i 30 N 4i 7.72 .
20 Fe 4i 31 N 4i 2.03 .
20 Fe 4i 32 N 4i 5.27 .
20 Fe 4i 33 N 4i 3.31 .
20 Fe 4i 34 N 4i 4.79 .
20 Fe 4i 35 N 4i 3.71 .
20 Fe 4i 36 N 4i 2.99 .
20 Fe 4i 37 N 4i 6.87 .
20 Fe 4i 38 N 4i 1.99 .
21 Fe 4i 22 Fe 4i 2.95 .
21 Fe 4i 23 N 4i 7.03 .
21 Fe 4i 24 N 4i 5.54 .
21 Fe 4i 25 N 4i 7.42 .
21 Fe 4i 26 N 4i 5.57 .
21 Fe 4i 27 N 4i 7.24 .
21 Fe 4i 28 N 4i 8.30 .
21 Fe 4i 29 N 4i 4.45 .
21 Fe 4i 30 N 4i 5.40 .
21 Fe 4i 31 N 4i 2.00 .
21 Fe 4i 32 N 4i 3.67 .
21 Fe 4i 33 N 4i 1.97 .
21 Fe 4i 34 N 4i 4.13 .
21 Fe 4i 35 N 4i 2.12 .
21 Fe 4i 36 N 4i 1.93 .
21 Fe 4i 37 N 4i 4.67 .
21 Fe 4i 38 N 4i 4.06 .
22 Fe 4i 23 N 4i 5.54 .
22 Fe 4i 24 N 4i 7.03 .
22 Fe 4i 25 N 4i 5.57 .
22 Fe 4i 26 N 4i 7.42 .
22 Fe 4i 27 N 4i 8.30 .
22 Fe 4i 28 N 4i 7.24 .
22 Fe 4i 29 N 4i 5.40 .
22 Fe 4i 30 N 4i 4.45 .
22 Fe 4i 31 N 4i 3.67 .
22 Fe 4i 32 N 4i 2.00 .
22 Fe 4i 33 N 4i 4.13 .
22 Fe 4i 34 N 4i 1.97 .
22 Fe 4i 35 N 4i 1.93 .
22 Fe 4i 36 N 4i 2.12 .
22 Fe 4i 37 N 4i 4.06 .
22 Fe 4i 38 N 4i 4.67 .
23 N 4i 24 N 4i 5.11 .
23 N 4i 25 N 4i 2.97 .
23 N 4i 26 N 4i 5.02 .
23 N 4i 27 N 4i 2.83 .
23 N 4i 28 N 4i 2.99 .
23 N 4i 29 N 4i 6.45 .
23 N 4i 30 N 4i 3.29 .
23 N 4i 31 N 4i 8.79 .
23 N 4i 32 N 4i 4.14 .
23 N 4i 33 N 4i 7.74 .
23 N 4i 34 N 4i 4.03 .
23 N 4i 35 N 4i 6.10 .
23 N 4i 36 N 4i 6.44 .
23 N 4i 37 N 4i 2.96 .
23 N 4i 38 N 4i 7.00 .
24 N 4i 25 N 4i 5.02 .
24 N 4i 26 N 4i 2.97 .
24 N 4i 27 N 4i 2.99 .
24 N 4i 28 N 4i 2.83 .
24 N 4i 29 N 4i 3.29 .
24 N 4i 30 N 4i 6.45 .
24 N 4i 31 N 4i 4.14 .
24 N 4i 32 N 4i 8.79 .
24 N 4i 33 N 4i 4.03 .
24 N 4i 34 N 4i 7.74 .
24 N 4i 35 N 4i 6.44 .
24 N 4i 36 N 4i 6.10 .
24 N 4i 37 N 4i 7.00 .
24 N 4i 38 N 4i 2.96 .
25 N 4i 26 N 4i 4.13 .
25 N 4i 27 N 4i 3.39 .
25 N 4i 28 N 4i 2.83 .
25 N 4i 29 N 4i 5.24 .
25 N 4i 30 N 4i 2.63 .
25 N 4i 31 N 4i 7.74 .
25 N 4i 32 N 4i 4.03 .
25 N 4i 33 N 4i 8.79 .
25 N 4i 34 N 4i 5.03 .
25 N 4i 35 N 4i 6.20 .
25 N 4i 36 N 4i 6.86 .
25 N 4i 37 N 4i 4.45 .
25 N 4i 38 N 4i 6.76 .
26 N 4i 27 N 4i 2.83 .
26 N 4i 28 N 4i 3.39 .
26 N 4i 29 N 4i 2.63 .
26 N 4i 30 N 4i 5.24 .
26 N 4i 31 N 4i 4.03 .
26 N 4i 32 N 4i 7.74 .
26 N 4i 33 N 4i 5.03 .
26 N 4i 34 N 4i 8.79 .
26 N 4i 35 N 4i 6.86 .
26 N 4i 36 N 4i 6.20 .
26 N 4i 37 N 4i 6.76 .
26 N 4i 38 N 4i 4.45 .
27 N 4i 28 N 4i 2.77 .
27 N 4i 29 N 4i 3.79 .
27 N 4i 30 N 4i 4.73 .
27 N 4i 31 N 4i 6.10 .
27 N 4i 32 N 4i 6.44 .
27 N 4i 33 N 4i 6.20 .
27 N 4i 34 N 4i 6.86 .
27 N 4i 35 N 4i 8.79 .
27 N 4i 36 N 4i 7.29 .
27 N 4i 37 N 4i 5.43 .
27 N 4i 38 N 4i 4.36 .
28 N 4i 29 N 4i 4.73 .
28 N 4i 30 N 4i 3.79 .
28 N 4i 31 N 4i 6.44 .
28 N 4i 32 N 4i 6.10 .
28 N 4i 33 N 4i 6.86 .
28 N 4i 34 N 4i 6.20 .
28 N 4i 35 N 4i 7.29 .
28 N 4i 36 N 4i 8.79 .
28 N 4i 37 N 4i 4.36 .
28 N 4i 38 N 4i 5.43 .
29 N 4i 30 N 4i 7.19 .
29 N 4i 31 N 4i 2.96 .
29 N 4i 32 N 4i 7.00 .
29 N 4i 33 N 4i 4.45 .
29 N 4i 34 N 4i 6.76 .
29 N 4i 35 N 4i 5.43 .
29 N 4i 36 N 4i 4.36 .
29 N 4i 37 N 4i 8.79 .
29 N 4i 38 N 4i 2.77 .
30 N 4i 31 N 4i 7.00 .
30 N 4i 32 N 4i 2.96 .
30 N 4i 33 N 4i 6.76 .
30 N 4i 34 N 4i 4.45 .
30 N 4i 35 N 4i 4.36 .
30 N 4i 36 N 4i 5.43 .
30 N 4i 37 N 4i 2.77 .
30 N 4i 38 N 4i 8.79 .
31 N 4i 32 N 4i 5.11 .
31 N 4i 33 N 4i 2.97 .
31 N 4i 34 N 4i 5.02 .
31 N 4i 35 N 4i 2.83 .
31 N 4i 36 N 4i 2.99 .
31 N 4i 37 N 4i 6.45 .
31 N 4i 38 N 4i 3.29 .
32 N 4i 33 N 4i 5.02 .
32 N 4i 34 N 4i 2.97 .
32 N 4i 35 N 4i 2.99 .
32 N 4i 36 N 4i 2.83 .
32 N 4i 37 N 4i 3.29 .
32 N 4i 38 N 4i 6.45 .
33 N 4i 34 N 4i 4.13 .
33 N 4i 35 N 4i 3.39 .
33 N 4i 36 N 4i 2.83 .
33 N 4i 37 N 4i 5.24 .
33 N 4i 38 N 4i 2.63 .
34 N 4i 35 N 4i 2.83 .
34 N 4i 36 N 4i 3.39 .
34 N 4i 37 N 4i 2.63 .
34 N 4i 38 N 4i 5.24 .
35 N 4i 36 N 4i 2.77 .
35 N 4i 37 N 4i 3.79 .
35 N 4i 38 N 4i 4.73 .
36 N 4i 37 N 4i 4.73 .
36 N 4i 38 N 4i 3.79 .
37 N 4i 38 N 4i 7.19 .
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-1246147
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