Material:

Mn3(FeN)8

ID:

MMD-2710

Explore database:

Compounds with the same formula: Mn3(FeN)8 (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

Mn3(FeN)8

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)

14.6654

b (Å)

3.6921

c (Å)

8.5909

α (deg.)

90.000

β (deg.)

124.410

γ (deg.)

90.000

Volume (Å3)

383.769

Density (g/cm3)

6.262

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

49.6 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: Mn3(FeN)8

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

29.57 μB/cell

Averaged magnetic moment

0.78 μB/atom

Magnetic polarization, Js = μ0Ms

0.90 T (= 716.2 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 2d 0.500000 0.000000 0.500000 2.00 . .
2 Mn 2d 0.791570 0.000000 0.750101 -0.64 . .
3 Mn 4i 0.208430 0.000000 0.249899 -0.64 . .
4 Mn 4i 0.000000 0.500000 0.500000 2.00 . .
5 Mn 4i 0.291570 0.500000 0.750101 -0.64 . .
6 Mn 4i 0.708430 0.500000 0.249899 -0.64 . .
7 Fe 4i 0.444326 0.500000 0.203742 1.49 . .
8 Fe 4i 0.555674 0.500000 0.796258 1.49 . .
9 Fe 4i 0.174309 0.500000 0.016790 1.23 . .
10 Fe 4i 0.825691 0.500000 0.983210 1.23 . .
11 Fe 4i 0.557253 0.000000 0.175125 2.17 . .
12 Fe 4i 0.442747 0.000000 0.824875 2.17 . .
13 Fe 4i 0.353887 0.500000 0.465217 1.42 . .
14 Fe 4i 0.646113 0.500000 0.534783 1.42 . .
15 Fe 4i 0.944326 0.000000 0.203742 1.49 . .
16 Fe 4i 0.055674 0.000000 0.796258 1.49 . .
17 Fe 4i 0.674309 0.000000 0.016790 1.23 . .
18 Fe 4i 0.325691 0.000000 0.983210 1.23 . .
19 Fe 4i 0.057253 0.500000 0.175125 2.17 . .
20 Fe 4i 0.942747 0.500000 0.824875 2.17 . .
21 Fe 4i 0.853887 0.000000 0.465217 1.42 . .
22 Fe 4i 0.146113 0.000000 0.534783 1.42 . .
23 N 4i 0.403907 0.500000 0.719523 0.00 . .
24 N 4i 0.596093 0.500000 0.280477 0.00 . .
25 N 4i 0.794232 0.000000 0.961914 0.01 . .
26 N 4i 0.205768 0.000000 0.038086 0.01 . .
27 N 4i 0.651959 0.000000 0.562391 0.00 . .
28 N 4i 0.348041 0.000000 0.437609 0.00 . .
29 N 4i 0.555751 0.000000 0.763167 -0.03 . .
30 N 4i 0.444249 0.000000 0.236833 -0.03 . .
31 N 4i 0.903907 0.000000 0.719523 0.00 . .
32 N 4i 0.096093 0.000000 0.280477 0.00 . .
33 N 4i 0.294232 0.500000 0.961914 0.01 . .
34 N 4i 0.705768 0.500000 0.038086 0.01 . .
35 N 4i 0.151959 0.500000 0.562391 0.00 . .
36 N 4i 0.848041 0.500000 0.437609 0.00 . .
37 N 4i 0.055751 0.500000 0.763167 -0.03 . .
38 N 4i 0.944249 0.500000 0.236833 -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 2d 2 Mn 2d 3.54 .
1 Mn 2d 3 Mn 4i 3.54 .
1 Mn 2d 4 Mn 4i 7.56 .
1 Mn 2d 5 Mn 4i 4.98 .
1 Mn 2d 6 Mn 4i 4.98 .
1 Mn 2d 7 Fe 4i 2.86 .
1 Mn 2d 8 Fe 4i 2.86 .
1 Mn 2d 9 Fe 4i 4.59 .
1 Mn 2d 10 Fe 4i 4.59 .
1 Mn 2d 11 Fe 4i 3.34 .
1 Mn 2d 12 Fe 4i 3.34 .
1 Mn 2d 13 Fe 4i 2.71 .
1 Mn 2d 14 Fe 4i 2.71 .
1 Mn 2d 15 Fe 4i 5.87 .
1 Mn 2d 16 Fe 4i 5.87 .
1 Mn 2d 17 Fe 4i 3.66 .
1 Mn 2d 18 Fe 4i 3.66 .
1 Mn 2d 19 Fe 4i 5.73 .
1 Mn 2d 20 Fe 4i 5.73 .
1 Mn 2d 21 Fe 4i 5.36 .
1 Mn 2d 22 Fe 4i 5.36 .
1 Mn 2d 23 N 4i 3.46 .
1 Mn 2d 24 N 4i 3.46 .
1 Mn 2d 25 N 4i 3.87 .
1 Mn 2d 26 N 4i 3.87 .
1 Mn 2d 27 N 4i 1.98 .
1 Mn 2d 28 N 4i 1.98 .
1 Mn 2d 29 N 4i 1.92 .
1 Mn 2d 30 N 4i 1.92 .
1 Mn 2d 31 N 4i 5.10 .
1 Mn 2d 32 N 4i 5.10 .
1 Mn 2d 33 N 4i 4.26 .
1 Mn 2d 34 N 4i 4.26 .
1 Mn 2d 35 N 4i 5.73 .
1 Mn 2d 36 N 4i 5.73 .
1 Mn 2d 37 N 4i 6.27 .
1 Mn 2d 38 N 4i 6.27 .
2 Mn 2d 3 Mn 4i 5.11 .
2 Mn 2d 4 Mn 4i 4.98 .
2 Mn 2d 5 Mn 4i 7.56 .
2 Mn 2d 6 Mn 4i 4.18 .
2 Mn 2d 7 Fe 4i 4.94 .
2 Mn 2d 8 Fe 4i 4.13 .
2 Mn 2d 9 Fe 4i 5.06 .
2 Mn 2d 10 Fe 4i 2.56 .
2 Mn 2d 11 Fe 4i 4.13 .
2 Mn 2d 12 Fe 4i 5.50 .
2 Mn 2d 13 Fe 4i 5.73 .
2 Mn 2d 14 Fe 4i 2.63 .
2 Mn 2d 15 Fe 4i 3.22 .
2 Mn 2d 16 Fe 4i 3.66 .
2 Mn 2d 17 Fe 4i 3.56 .
2 Mn 2d 18 Fe 4i 6.26 .
2 Mn 2d 19 Fe 4i 3.98 .
2 Mn 2d 20 Fe 4i 2.67 .
2 Mn 2d 21 Fe 4i 3.06 .
2 Mn 2d 22 Fe 4i 5.73 .
2 Mn 2d 23 N 4i 5.84 .
2 Mn 2d 24 N 4i 3.85 .
2 Mn 2d 25 N 4i 1.80 .
2 Mn 2d 26 N 4i 5.10 .
2 Mn 2d 27 N 4i 1.75 .
2 Mn 2d 28 N 4i 5.46 .
2 Mn 2d 29 N 4i 3.52 .
2 Mn 2d 30 N 4i 4.47 .
2 Mn 2d 31 N 4i 1.81 .
2 Mn 2d 32 N 4i 4.21 .
2 Mn 2d 33 N 4i 6.78 .
2 Mn 2d 34 N 4i 3.83 .
2 Mn 2d 35 N 4i 6.19 .
2 Mn 2d 36 N 4i 3.72 .
2 Mn 2d 37 N 4i 4.24 .
2 Mn 2d 38 N 4i 3.91 .
3 Mn 4i 4 Mn 4i 4.98 .
3 Mn 4i 5 Mn 4i 4.18 .
3 Mn 4i 6 Mn 4i 7.56 .
3 Mn 4i 7 Fe 4i 4.13 .
3 Mn 4i 8 Fe 4i 4.94 .
3 Mn 4i 9 Fe 4i 2.56 .
3 Mn 4i 10 Fe 4i 5.06 .
3 Mn 4i 11 Fe 4i 5.50 .
3 Mn 4i 12 Fe 4i 4.13 .
3 Mn 4i 13 Fe 4i 2.63 .
3 Mn 4i 14 Fe 4i 5.73 .
3 Mn 4i 15 Fe 4i 3.66 .
3 Mn 4i 16 Fe 4i 3.22 .
3 Mn 4i 17 Fe 4i 6.26 .
3 Mn 4i 18 Fe 4i 3.56 .
3 Mn 4i 19 Fe 4i 2.67 .
3 Mn 4i 20 Fe 4i 3.98 .
3 Mn 4i 21 Fe 4i 5.73 .
3 Mn 4i 22 Fe 4i 3.06 .
3 Mn 4i 23 N 4i 3.85 .
3 Mn 4i 24 N 4i 5.84 .
3 Mn 4i 25 N 4i 5.10 .
3 Mn 4i 26 N 4i 1.80 .
3 Mn 4i 27 N 4i 5.46 .
3 Mn 4i 28 N 4i 1.75 .
3 Mn 4i 29 N 4i 4.47 .
3 Mn 4i 30 N 4i 3.52 .
3 Mn 4i 31 N 4i 4.21 .
3 Mn 4i 32 N 4i 1.81 .
3 Mn 4i 33 N 4i 3.83 .
3 Mn 4i 34 N 4i 6.78 .
3 Mn 4i 35 N 4i 3.72 .
3 Mn 4i 36 N 4i 6.19 .
3 Mn 4i 37 N 4i 3.91 .
3 Mn 4i 38 N 4i 4.24 .
4 Mn 4i 5 Mn 4i 3.54 .
4 Mn 4i 6 Mn 4i 3.54 .
4 Mn 4i 7 Fe 4i 5.87 .
4 Mn 4i 8 Fe 4i 5.87 .
4 Mn 4i 9 Fe 4i 3.66 .
4 Mn 4i 10 Fe 4i 3.66 .
4 Mn 4i 11 Fe 4i 5.73 .
4 Mn 4i 12 Fe 4i 5.73 .
4 Mn 4i 13 Fe 4i 5.36 .
4 Mn 4i 14 Fe 4i 5.36 .
4 Mn 4i 15 Fe 4i 2.86 .
4 Mn 4i 16 Fe 4i 2.86 .
4 Mn 4i 17 Fe 4i 4.59 .
4 Mn 4i 18 Fe 4i 4.59 .
4 Mn 4i 19 Fe 4i 3.34 .
4 Mn 4i 20 Fe 4i 3.34 .
4 Mn 4i 21 Fe 4i 2.71 .
4 Mn 4i 22 Fe 4i 2.71 .
4 Mn 4i 23 N 4i 5.10 .
4 Mn 4i 24 N 4i 5.10 .
4 Mn 4i 25 N 4i 4.26 .
4 Mn 4i 26 N 4i 4.26 .
4 Mn 4i 27 N 4i 5.73 .
4 Mn 4i 28 N 4i 5.73 .
4 Mn 4i 29 N 4i 6.27 .
4 Mn 4i 30 N 4i 6.27 .
4 Mn 4i 31 N 4i 3.46 .
4 Mn 4i 32 N 4i 3.46 .
4 Mn 4i 33 N 4i 3.87 .
4 Mn 4i 34 N 4i 3.87 .
4 Mn 4i 35 N 4i 1.98 .
4 Mn 4i 36 N 4i 1.98 .
4 Mn 4i 37 N 4i 1.92 .
4 Mn 4i 38 N 4i 1.92 .
5 Mn 4i 6 Mn 4i 5.11 .
5 Mn 4i 7 Fe 4i 3.22 .
5 Mn 4i 8 Fe 4i 3.66 .
5 Mn 4i 9 Fe 4i 3.56 .
5 Mn 4i 10 Fe 4i 6.26 .
5 Mn 4i 11 Fe 4i 3.98 .
5 Mn 4i 12 Fe 4i 2.67 .
5 Mn 4i 13 Fe 4i 3.06 .
5 Mn 4i 14 Fe 4i 5.73 .
5 Mn 4i 15 Fe 4i 4.94 .
5 Mn 4i 16 Fe 4i 4.13 .
5 Mn 4i 17 Fe 4i 5.06 .
5 Mn 4i 18 Fe 4i 2.56 .
5 Mn 4i 19 Fe 4i 4.13 .
5 Mn 4i 20 Fe 4i 5.50 .
5 Mn 4i 21 Fe 4i 5.73 .
5 Mn 4i 22 Fe 4i 2.63 .
5 Mn 4i 23 N 4i 1.81 .
5 Mn 4i 24 N 4i 4.21 .
5 Mn 4i 25 N 4i 6.78 .
5 Mn 4i 26 N 4i 3.83 .
5 Mn 4i 27 N 4i 6.19 .
5 Mn 4i 28 N 4i 3.72 .
5 Mn 4i 29 N 4i 4.24 .
5 Mn 4i 30 N 4i 3.91 .
5 Mn 4i 31 N 4i 5.84 .
5 Mn 4i 32 N 4i 3.85 .
5 Mn 4i 33 N 4i 1.80 .
5 Mn 4i 34 N 4i 5.10 .
5 Mn 4i 35 N 4i 1.75 .
5 Mn 4i 36 N 4i 5.46 .
5 Mn 4i 37 N 4i 3.52 .
5 Mn 4i 38 N 4i 4.47 .
6 Mn 4i 7 Fe 4i 3.66 .
6 Mn 4i 8 Fe 4i 3.22 .
6 Mn 4i 9 Fe 4i 6.26 .
6 Mn 4i 10 Fe 4i 3.56 .
6 Mn 4i 11 Fe 4i 2.67 .
6 Mn 4i 12 Fe 4i 3.98 .
6 Mn 4i 13 Fe 4i 5.73 .
6 Mn 4i 14 Fe 4i 3.06 .
6 Mn 4i 15 Fe 4i 4.13 .
6 Mn 4i 16 Fe 4i 4.94 .
6 Mn 4i 17 Fe 4i 2.56 .
6 Mn 4i 18 Fe 4i 5.06 .
6 Mn 4i 19 Fe 4i 5.50 .
6 Mn 4i 20 Fe 4i 4.13 .
6 Mn 4i 21 Fe 4i 2.63 .
6 Mn 4i 22 Fe 4i 5.73 .
6 Mn 4i 23 N 4i 4.21 .
6 Mn 4i 24 N 4i 1.81 .
6 Mn 4i 25 N 4i 3.83 .
6 Mn 4i 26 N 4i 6.78 .
6 Mn 4i 27 N 4i 3.72 .
6 Mn 4i 28 N 4i 6.19 .
6 Mn 4i 29 N 4i 3.91 .
6 Mn 4i 30 N 4i 4.24 .
6 Mn 4i 31 N 4i 3.85 .
6 Mn 4i 32 N 4i 5.84 .
6 Mn 4i 33 N 4i 5.10 .
6 Mn 4i 34 N 4i 1.80 .
6 Mn 4i 35 N 4i 5.46 .
6 Mn 4i 36 N 4i 1.75 .
6 Mn 4i 37 N 4i 4.47 .
6 Mn 4i 38 N 4i 3.52 .
7 Fe 4i 8 Fe 4i 4.38 .
7 Fe 4i 9 Fe 4i 3.33 .
7 Fe 4i 10 Fe 4i 5.81 .
7 Fe 4i 11 Fe 4i 2.58 .
7 Fe 4i 12 Fe 4i 3.73 .
7 Fe 4i 13 Fe 4i 3.19 .
7 Fe 4i 14 Fe 4i 2.71 .
7 Fe 4i 15 Fe 4i 7.56 .
7 Fe 4i 16 Fe 4i 5.06 .
7 Fe 4i 17 Fe 4i 4.85 .
7 Fe 4i 18 Fe 4i 2.51 .
7 Fe 4i 19 Fe 4i 5.54 .
7 Fe 4i 20 Fe 4i 6.14 .
7 Fe 4i 21 Fe 4i 5.41 .
7 Fe 4i 22 Fe 4i 5.21 .
7 Fe 4i 23 N 4i 3.86 .
7 Fe 4i 24 N 4i 1.93 .
7 Fe 4i 25 N 4i 5.86 .
7 Fe 4i 26 N 4i 3.47 .
7 Fe 4i 27 N 4i 3.40 .
7 Fe 4i 28 N 4i 3.56 .
7 Fe 4i 29 N 4i 4.51 .
7 Fe 4i 30 N 4i 1.87 .
7 Fe 4i 31 N 4i 5.89 .
7 Fe 4i 32 N 4i 5.81 .
7 Fe 4i 33 N 4i 2.00 .
7 Fe 4i 34 N 4i 4.78 .
7 Fe 4i 35 N 4i 4.69 .
7 Fe 4i 36 N 4i 5.06 .
7 Fe 4i 37 N 4i 4.74 .
7 Fe 4i 38 N 4i 7.17 .
8 Fe 4i 9 Fe 4i 5.81 .
8 Fe 4i 10 Fe 4i 3.33 .
8 Fe 4i 11 Fe 4i 3.73 .
8 Fe 4i 12 Fe 4i 2.58 .
8 Fe 4i 13 Fe 4i 2.71 .
8 Fe 4i 14 Fe 4i 3.19 .
8 Fe 4i 15 Fe 4i 5.06 .
8 Fe 4i 16 Fe 4i 7.56 .
8 Fe 4i 17 Fe 4i 2.51 .
8 Fe 4i 18 Fe 4i 4.85 .
8 Fe 4i 19 Fe 4i 6.14 .
8 Fe 4i 20 Fe 4i 5.54 .
8 Fe 4i 21 Fe 4i 5.21 .
8 Fe 4i 22 Fe 4i 5.41 .
8 Fe 4i 23 N 4i 1.93 .
8 Fe 4i 24 N 4i 3.86 .
8 Fe 4i 25 N 4i 3.47 .
8 Fe 4i 26 N 4i 5.86 .
8 Fe 4i 27 N 4i 3.56 .
8 Fe 4i 28 N 4i 3.40 .
8 Fe 4i 29 N 4i 1.87 .
8 Fe 4i 30 N 4i 4.51 .
8 Fe 4i 31 N 4i 5.81 .
8 Fe 4i 32 N 4i 5.89 .
8 Fe 4i 33 N 4i 4.78 .
8 Fe 4i 34 N 4i 2.00 .
8 Fe 4i 35 N 4i 5.06 .
8 Fe 4i 36 N 4i 4.69 .
8 Fe 4i 37 N 4i 7.17 .
8 Fe 4i 38 N 4i 4.74 .
9 Fe 4i 10 Fe 4i 4.96 .
9 Fe 4i 11 Fe 4i 5.31 .
9 Fe 4i 12 Fe 4i 5.38 .
9 Fe 4i 13 Fe 4i 3.21 .
9 Fe 4i 14 Fe 4i 5.73 .
9 Fe 4i 15 Fe 4i 4.85 .
9 Fe 4i 16 Fe 4i 2.51 .
9 Fe 4i 17 Fe 4i 7.56 .
9 Fe 4i 18 Fe 4i 3.02 .
9 Fe 4i 19 Fe 4i 2.73 .
9 Fe 4i 20 Fe 4i 2.81 .
9 Fe 4i 21 Fe 4i 4.77 .
9 Fe 4i 22 Fe 4i 4.33 .
9 Fe 4i 23 N 4i 4.98 .
9 Fe 4i 24 N 4i 5.25 .
9 Fe 4i 25 N 4i 5.63 .
9 Fe 4i 26 N 4i 1.89 .
9 Fe 4i 27 N 4i 6.11 .
9 Fe 4i 28 N 4i 3.54 .
9 Fe 4i 29 N 4i 5.94 .
9 Fe 4i 30 N 4i 3.77 .
9 Fe 4i 31 N 4i 3.77 .
9 Fe 4i 32 N 4i 3.58 .
9 Fe 4i 33 N 4i 2.06 .
9 Fe 4i 34 N 4i 6.98 .
9 Fe 4i 35 N 4i 3.73 .
9 Fe 4i 36 N 4i 4.55 .
9 Fe 4i 37 N 4i 1.87 .
9 Fe 4i 38 N 4i 4.71 .
10 Fe 4i 11 Fe 4i 5.38 .
10 Fe 4i 12 Fe 4i 5.31 .
10 Fe 4i 13 Fe 4i 5.73 .
10 Fe 4i 14 Fe 4i 3.21 .
10 Fe 4i 15 Fe 4i 2.51 .
10 Fe 4i 16 Fe 4i 4.85 .
10 Fe 4i 17 Fe 4i 3.02 .
10 Fe 4i 18 Fe 4i 7.56 .
10 Fe 4i 19 Fe 4i 2.81 .
10 Fe 4i 20 Fe 4i 2.73 .
10 Fe 4i 21 Fe 4i 4.33 .
10 Fe 4i 22 Fe 4i 4.77 .
10 Fe 4i 23 N 4i 5.25 .
10 Fe 4i 24 N 4i 4.98 .
10 Fe 4i 25 N 4i 1.89 .
10 Fe 4i 26 N 4i 5.63 .
10 Fe 4i 27 N 4i 3.54 .
10 Fe 4i 28 N 4i 6.11 .
10 Fe 4i 29 N 4i 3.77 .
10 Fe 4i 30 N 4i 5.94 .
10 Fe 4i 31 N 4i 3.58 .
10 Fe 4i 32 N 4i 3.77 .
10 Fe 4i 33 N 4i 6.98 .
10 Fe 4i 34 N 4i 2.06 .
10 Fe 4i 35 N 4i 4.55 .
10 Fe 4i 36 N 4i 3.73 .
10 Fe 4i 37 N 4i 4.71 .
10 Fe 4i 38 N 4i 1.87 .
11 Fe 4i 12 Fe 4i 2.48 .
11 Fe 4i 13 Fe 4i 5.19 .
11 Fe 4i 14 Fe 4i 3.18 .
11 Fe 4i 15 Fe 4i 5.54 .
11 Fe 4i 16 Fe 4i 6.14 .
11 Fe 4i 17 Fe 4i 2.73 .
11 Fe 4i 18 Fe 4i 2.81 .
11 Fe 4i 19 Fe 4i 7.56 .
11 Fe 4i 20 Fe 4i 5.56 .
11 Fe 4i 21 Fe 4i 3.59 .
11 Fe 4i 22 Fe 4i 5.40 .
11 Fe 4i 23 N 4i 3.72 .
11 Fe 4i 24 N 4i 1.99 .
11 Fe 4i 25 N 4i 4.76 .
11 Fe 4i 26 N 4i 4.59 .
11 Fe 4i 27 N 4i 2.79 .
11 Fe 4i 28 N 4i 4.72 .
11 Fe 4i 29 N 4i 3.53 .
11 Fe 4i 30 N 4i 2.01 .
11 Fe 4i 31 N 4i 4.57 .
11 Fe 4i 32 N 4i 6.79 .
11 Fe 4i 33 N 4i 3.70 .
11 Fe 4i 34 N 4i 3.53 .
11 Fe 4i 35 N 4i 5.58 .
11 Fe 4i 36 N 4i 3.98 .
11 Fe 4i 37 N 4i 6.37 .
11 Fe 4i 38 N 4i 5.70 .
12 Fe 4i 13 Fe 4i 3.18 .
12 Fe 4i 14 Fe 4i 5.19 .
12 Fe 4i 15 Fe 4i 6.14 .
12 Fe 4i 16 Fe 4i 5.54 .
12 Fe 4i 17 Fe 4i 2.81 .
12 Fe 4i 18 Fe 4i 2.73 .
12 Fe 4i 19 Fe 4i 5.56 .
12 Fe 4i 20 Fe 4i 7.56 .
12 Fe 4i 21 Fe 4i 5.40 .
12 Fe 4i 22 Fe 4i 3.59 .
12 Fe 4i 23 N 4i 1.99 .
12 Fe 4i 24 N 4i 3.72 .
12 Fe 4i 25 N 4i 4.59 .
12 Fe 4i 26 N 4i 4.76 .
12 Fe 4i 27 N 4i 4.72 .
12 Fe 4i 28 N 4i 2.79 .
12 Fe 4i 29 N 4i 2.01 .
12 Fe 4i 30 N 4i 3.53 .
12 Fe 4i 31 N 4i 6.79 .
12 Fe 4i 32 N 4i 4.57 .
12 Fe 4i 33 N 4i 3.53 .
12 Fe 4i 34 N 4i 3.70 .
12 Fe 4i 35 N 4i 3.98 .
12 Fe 4i 36 N 4i 5.58 .
12 Fe 4i 37 N 4i 5.70 .
12 Fe 4i 38 N 4i 6.37 .
13 Fe 4i 14 Fe 4i 3.98 .
13 Fe 4i 15 Fe 4i 5.41 .
13 Fe 4i 16 Fe 4i 5.21 .
13 Fe 4i 17 Fe 4i 4.77 .
13 Fe 4i 18 Fe 4i 4.33 .
13 Fe 4i 19 Fe 4i 3.59 .
13 Fe 4i 20 Fe 4i 5.40 .
13 Fe 4i 21 Fe 4i 7.56 .
13 Fe 4i 22 Fe 4i 3.89 .
13 Fe 4i 23 N 4i 1.87 .
13 Fe 4i 24 N 4i 4.64 .
13 Fe 4i 25 N 4i 5.67 .
13 Fe 4i 26 N 4i 3.55 .
13 Fe 4i 27 N 4i 4.37 .
13 Fe 4i 28 N 4i 1.86 .
13 Fe 4i 29 N 4i 3.19 .
13 Fe 4i 30 N 4i 3.46 .
13 Fe 4i 31 N 4i 6.34 .
13 Fe 4i 32 N 4i 3.67 .
13 Fe 4i 33 N 4i 3.90 .
13 Fe 4i 34 N 4i 4.71 .
13 Fe 4i 35 N 4i 3.50 .
13 Fe 4i 36 N 4i 7.29 .
13 Fe 4i 37 N 4i 5.07 .
13 Fe 4i 38 N 4i 5.16 .
14 Fe 4i 15 Fe 4i 5.21 .
14 Fe 4i 16 Fe 4i 5.41 .
14 Fe 4i 17 Fe 4i 4.33 .
14 Fe 4i 18 Fe 4i 4.77 .
14 Fe 4i 19 Fe 4i 5.40 .
14 Fe 4i 20 Fe 4i 3.59 .
14 Fe 4i 21 Fe 4i 3.89 .
14 Fe 4i 22 Fe 4i 7.56 .
14 Fe 4i 23 N 4i 4.64 .
14 Fe 4i 24 N 4i 1.87 .
14 Fe 4i 25 N 4i 3.55 .
14 Fe 4i 26 N 4i 5.67 .
14 Fe 4i 27 N 4i 1.86 .
14 Fe 4i 28 N 4i 4.37 .
14 Fe 4i 29 N 4i 3.46 .
14 Fe 4i 30 N 4i 3.19 .
14 Fe 4i 31 N 4i 3.67 .
14 Fe 4i 32 N 4i 6.34 .
14 Fe 4i 33 N 4i 4.71 .
14 Fe 4i 34 N 4i 3.90 .
14 Fe 4i 35 N 4i 7.29 .
14 Fe 4i 36 N 4i 3.50 .
14 Fe 4i 37 N 4i 5.16 .
14 Fe 4i 38 N 4i 5.07 .
15 Fe 4i 16 Fe 4i 4.38 .
15 Fe 4i 17 Fe 4i 3.33 .
15 Fe 4i 18 Fe 4i 5.81 .
15 Fe 4i 19 Fe 4i 2.58 .
15 Fe 4i 20 Fe 4i 3.73 .
15 Fe 4i 21 Fe 4i 3.19 .
15 Fe 4i 22 Fe 4i 2.71 .
15 Fe 4i 23 N 4i 5.89 .
15 Fe 4i 24 N 4i 5.81 .
15 Fe 4i 25 N 4i 2.00 .
15 Fe 4i 26 N 4i 4.78 .
15 Fe 4i 27 N 4i 4.69 .
15 Fe 4i 28 N 4i 5.06 .
15 Fe 4i 29 N 4i 4.74 .
15 Fe 4i 30 N 4i 7.17 .
15 Fe 4i 31 N 4i 3.86 .
15 Fe 4i 32 N 4i 1.93 .
15 Fe 4i 33 N 4i 5.86 .
15 Fe 4i 34 N 4i 3.47 .
15 Fe 4i 35 N 4i 3.40 .
15 Fe 4i 36 N 4i 3.56 .
15 Fe 4i 37 N 4i 4.51 .
15 Fe 4i 38 N 4i 1.87 .
16 Fe 4i 17 Fe 4i 5.81 .
16 Fe 4i 18 Fe 4i 3.33 .
16 Fe 4i 19 Fe 4i 3.73 .
16 Fe 4i 20 Fe 4i 2.58 .
16 Fe 4i 21 Fe 4i 2.71 .
16 Fe 4i 22 Fe 4i 3.19 .
16 Fe 4i 23 N 4i 5.81 .
16 Fe 4i 24 N 4i 5.89 .
16 Fe 4i 25 N 4i 4.78 .
16 Fe 4i 26 N 4i 2.00 .
16 Fe 4i 27 N 4i 5.06 .
16 Fe 4i 28 N 4i 4.69 .
16 Fe 4i 29 N 4i 7.17 .
16 Fe 4i 30 N 4i 4.74 .
16 Fe 4i 31 N 4i 1.93 .
16 Fe 4i 32 N 4i 3.86 .
16 Fe 4i 33 N 4i 3.47 .
16 Fe 4i 34 N 4i 5.86 .
16 Fe 4i 35 N 4i 3.56 .
16 Fe 4i 36 N 4i 3.40 .
16 Fe 4i 37 N 4i 1.87 .
16 Fe 4i 38 N 4i 4.51 .
17 Fe 4i 18 Fe 4i 4.96 .
17 Fe 4i 19 Fe 4i 5.31 .
17 Fe 4i 20 Fe 4i 5.38 .
17 Fe 4i 21 Fe 4i 3.21 .
17 Fe 4i 22 Fe 4i 5.73 .
17 Fe 4i 23 N 4i 3.77 .
17 Fe 4i 24 N 4i 3.58 .
17 Fe 4i 25 N 4i 2.06 .
17 Fe 4i 26 N 4i 6.98 .
17 Fe 4i 27 N 4i 3.73 .
17 Fe 4i 28 N 4i 4.55 .
17 Fe 4i 29 N 4i 1.87 .
17 Fe 4i 30 N 4i 4.71 .
17 Fe 4i 31 N 4i 4.98 .
17 Fe 4i 32 N 4i 5.25 .
17 Fe 4i 33 N 4i 5.63 .
17 Fe 4i 34 N 4i 1.89 .
17 Fe 4i 35 N 4i 6.11 .
17 Fe 4i 36 N 4i 3.54 .
17 Fe 4i 37 N 4i 5.94 .
17 Fe 4i 38 N 4i 3.77 .
18 Fe 4i 19 Fe 4i 5.38 .
18 Fe 4i 20 Fe 4i 5.31 .
18 Fe 4i 21 Fe 4i 5.73 .
18 Fe 4i 22 Fe 4i 3.21 .
18 Fe 4i 23 N 4i 3.58 .
18 Fe 4i 24 N 4i 3.77 .
18 Fe 4i 25 N 4i 6.98 .
18 Fe 4i 26 N 4i 2.06 .
18 Fe 4i 27 N 4i 4.55 .
18 Fe 4i 28 N 4i 3.73 .
18 Fe 4i 29 N 4i 4.71 .
18 Fe 4i 30 N 4i 1.87 .
18 Fe 4i 31 N 4i 5.25 .
18 Fe 4i 32 N 4i 4.98 .
18 Fe 4i 33 N 4i 1.89 .
18 Fe 4i 34 N 4i 5.63 .
18 Fe 4i 35 N 4i 3.54 .
18 Fe 4i 36 N 4i 6.11 .
18 Fe 4i 37 N 4i 3.77 .
18 Fe 4i 38 N 4i 5.94 .
19 Fe 4i 20 Fe 4i 2.48 .
19 Fe 4i 21 Fe 4i 5.19 .
19 Fe 4i 22 Fe 4i 3.18 .
19 Fe 4i 23 N 4i 4.57 .
19 Fe 4i 24 N 4i 6.79 .
19 Fe 4i 25 N 4i 3.70 .
19 Fe 4i 26 N 4i 3.53 .
19 Fe 4i 27 N 4i 5.58 .
19 Fe 4i 28 N 4i 3.98 .
19 Fe 4i 29 N 4i 6.37 .
19 Fe 4i 30 N 4i 5.70 .
19 Fe 4i 31 N 4i 3.72 .
19 Fe 4i 32 N 4i 1.99 .
19 Fe 4i 33 N 4i 4.76 .
19 Fe 4i 34 N 4i 4.59 .
19 Fe 4i 35 N 4i 2.79 .
19 Fe 4i 36 N 4i 4.72 .
19 Fe 4i 37 N 4i 3.53 .
19 Fe 4i 38 N 4i 2.01 .
20 Fe 4i 21 Fe 4i 3.18 .
20 Fe 4i 22 Fe 4i 5.19 .
20 Fe 4i 23 N 4i 6.79 .
20 Fe 4i 24 N 4i 4.57 .
20 Fe 4i 25 N 4i 3.53 .
20 Fe 4i 26 N 4i 3.70 .
20 Fe 4i 27 N 4i 3.98 .
20 Fe 4i 28 N 4i 5.58 .
20 Fe 4i 29 N 4i 5.70 .
20 Fe 4i 30 N 4i 6.37 .
20 Fe 4i 31 N 4i 1.99 .
20 Fe 4i 32 N 4i 3.72 .
20 Fe 4i 33 N 4i 4.59 .
20 Fe 4i 34 N 4i 4.76 .
20 Fe 4i 35 N 4i 4.72 .
20 Fe 4i 36 N 4i 2.79 .
20 Fe 4i 37 N 4i 2.01 .
20 Fe 4i 38 N 4i 3.53 .
21 Fe 4i 22 Fe 4i 3.98 .
21 Fe 4i 23 N 4i 6.34 .
21 Fe 4i 24 N 4i 3.67 .
21 Fe 4i 25 N 4i 3.90 .
21 Fe 4i 26 N 4i 4.71 .
21 Fe 4i 27 N 4i 3.50 .
21 Fe 4i 28 N 4i 7.29 .
21 Fe 4i 29 N 4i 5.07 .
21 Fe 4i 30 N 4i 5.16 .
21 Fe 4i 31 N 4i 1.87 .
21 Fe 4i 32 N 4i 4.64 .
21 Fe 4i 33 N 4i 5.67 .
21 Fe 4i 34 N 4i 3.55 .
21 Fe 4i 35 N 4i 4.37 .
21 Fe 4i 36 N 4i 1.86 .
21 Fe 4i 37 N 4i 3.19 .
21 Fe 4i 38 N 4i 3.46 .
22 Fe 4i 23 N 4i 3.67 .
22 Fe 4i 24 N 4i 6.34 .
22 Fe 4i 25 N 4i 4.71 .
22 Fe 4i 26 N 4i 3.90 .
22 Fe 4i 27 N 4i 7.29 .
22 Fe 4i 28 N 4i 3.50 .
22 Fe 4i 29 N 4i 5.16 .
22 Fe 4i 30 N 4i 5.07 .
22 Fe 4i 31 N 4i 4.64 .
22 Fe 4i 32 N 4i 1.87 .
22 Fe 4i 33 N 4i 3.55 .
22 Fe 4i 34 N 4i 5.67 .
22 Fe 4i 35 N 4i 1.86 .
22 Fe 4i 36 N 4i 4.37 .
22 Fe 4i 37 N 4i 3.46 .
22 Fe 4i 38 N 4i 3.19 .
23 N 4i 24 N 4i 3.98 .
23 N 4i 25 N 4i 5.20 .
23 N 4i 26 N 4i 5.19 .
23 N 4i 27 N 4i 4.90 .
23 N 4i 28 N 4i 2.78 .
23 N 4i 29 N 4i 2.75 .
23 N 4i 30 N 4i 4.53 .
23 N 4i 31 N 4i 7.56 .
23 N 4i 32 N 4i 4.33 .
23 N 4i 33 N 4i 3.27 .
23 N 4i 34 N 4i 3.66 .
23 N 4i 35 N 4i 3.14 .
23 N 4i 36 N 4i 5.92 .
23 N 4i 37 N 4i 5.33 .
23 N 4i 38 N 4i 5.57 .
24 N 4i 25 N 4i 5.19 .
24 N 4i 26 N 4i 5.20 .
24 N 4i 27 N 4i 2.78 .
24 N 4i 28 N 4i 4.90 .
24 N 4i 29 N 4i 4.53 .
24 N 4i 30 N 4i 2.75 .
24 N 4i 31 N 4i 4.33 .
24 N 4i 32 N 4i 7.56 .
24 N 4i 33 N 4i 3.66 .
24 N 4i 34 N 4i 3.27 .
24 N 4i 35 N 4i 5.92 .
24 N 4i 36 N 4i 3.14 .
24 N 4i 37 N 4i 5.57 .
24 N 4i 38 N 4i 5.33 .
25 N 4i 26 N 4i 5.69 .
25 N 4i 27 N 4i 2.84 .
25 N 4i 28 N 4i 5.46 .
25 N 4i 29 N 4i 2.90 .
25 N 4i 30 N 4i 5.39 .
25 N 4i 31 N 4i 3.27 .
25 N 4i 32 N 4i 3.66 .
25 N 4i 33 N 4i 7.56 .
25 N 4i 34 N 4i 2.55 .
25 N 4i 35 N 4i 5.19 .
25 N 4i 36 N 4i 4.13 .
25 N 4i 37 N 4i 5.33 .
25 N 4i 38 N 4i 2.82 .
26 N 4i 27 N 4i 5.46 .
26 N 4i 28 N 4i 2.84 .
26 N 4i 29 N 4i 5.39 .
26 N 4i 30 N 4i 2.90 .
26 N 4i 31 N 4i 3.66 .
26 N 4i 32 N 4i 3.27 .
26 N 4i 33 N 4i 2.55 .
26 N 4i 34 N 4i 7.56 .
26 N 4i 35 N 4i 4.13 .
26 N 4i 36 N 4i 5.19 .
26 N 4i 37 N 4i 2.82 .
26 N 4i 38 N 4i 5.33 .
27 N 4i 28 N 4i 3.95 .
27 N 4i 29 N 4i 2.78 .
27 N 4i 30 N 4i 2.73 .
27 N 4i 31 N 4i 3.14 .
27 N 4i 32 N 4i 5.92 .
27 N 4i 33 N 4i 5.19 .
27 N 4i 34 N 4i 4.13 .
27 N 4i 35 N 4i 7.56 .
27 N 4i 36 N 4i 4.04 .
27 N 4i 37 N 4i 5.47 .
27 N 4i 38 N 4i 5.22 .
28 N 4i 29 N 4i 2.73 .
28 N 4i 30 N 4i 2.78 .
28 N 4i 31 N 4i 5.92 .
28 N 4i 32 N 4i 3.14 .
28 N 4i 33 N 4i 4.13 .
28 N 4i 34 N 4i 5.19 .
28 N 4i 35 N 4i 4.04 .
28 N 4i 36 N 4i 7.56 .
28 N 4i 37 N 4i 5.22 .
28 N 4i 38 N 4i 5.47 .
29 N 4i 30 N 4i 3.84 .
29 N 4i 31 N 4i 5.33 .
29 N 4i 32 N 4i 5.57 .
29 N 4i 33 N 4i 5.33 .
29 N 4i 34 N 4i 2.82 .
29 N 4i 35 N 4i 5.47 .
29 N 4i 36 N 4i 5.22 .
29 N 4i 37 N 4i 7.56 .
29 N 4i 38 N 4i 5.12 .
30 N 4i 31 N 4i 5.57 .
30 N 4i 32 N 4i 5.33 .
30 N 4i 33 N 4i 2.82 .
30 N 4i 34 N 4i 5.33 .
30 N 4i 35 N 4i 5.22 .
30 N 4i 36 N 4i 5.47 .
30 N 4i 37 N 4i 5.12 .
30 N 4i 38 N 4i 7.56 .
31 N 4i 32 N 4i 3.98 .
31 N 4i 33 N 4i 5.20 .
31 N 4i 34 N 4i 5.19 .
31 N 4i 35 N 4i 4.90 .
31 N 4i 36 N 4i 2.78 .
31 N 4i 37 N 4i 2.75 .
31 N 4i 38 N 4i 4.53 .
32 N 4i 33 N 4i 5.19 .
32 N 4i 34 N 4i 5.20 .
32 N 4i 35 N 4i 2.78 .
32 N 4i 36 N 4i 4.90 .
32 N 4i 37 N 4i 4.53 .
32 N 4i 38 N 4i 2.75 .
33 N 4i 34 N 4i 5.69 .
33 N 4i 35 N 4i 2.84 .
33 N 4i 36 N 4i 5.46 .
33 N 4i 37 N 4i 2.90 .
33 N 4i 38 N 4i 5.39 .
34 N 4i 35 N 4i 5.46 .
34 N 4i 36 N 4i 2.84 .
34 N 4i 37 N 4i 5.39 .
34 N 4i 38 N 4i 2.90 .
35 N 4i 36 N 4i 3.95 .
35 N 4i 37 N 4i 2.78 .
35 N 4i 38 N 4i 2.73 .
36 N 4i 37 N 4i 2.73 .
36 N 4i 38 N 4i 2.78 .
37 N 4i 38 N 4i 3.84 .
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-1246668
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