Material:

Mn(Fe5N4)2

ID:

MMD-2676

Explore database:

Compounds with the same formula: Mn(Fe5N4)2 (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

Mn(Fe5N4)2

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)

15.1998

b (Å)

3.8225

c (Å)

6.2691

α (deg.)

90.000

β (deg.)

108.276

γ (deg.)

90.000

Volume (Å3)

345.862

Density (g/cm3)

6.966

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

115.8 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: Mn(Fe5N4)2

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

21.51 μB/cell

Averaged magnetic moment

0.57 μB/atom

Magnetic polarization, Js = μ0Ms

0.72 T (= 573.0 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 0.000000 0.500000 0.500000 2.40 . .
2 Mn 2d 0.500000 0.000000 0.500000 2.40 . .
3 Fe 4i 0.766813 0.000000 0.844931 1.50 . .
4 Fe 4i 0.733187 0.500000 0.155069 1.50 . .
5 Fe 4i 0.989170 0.000000 0.780334 1.74 . .
6 Fe 4i 0.510830 0.500000 0.219666 1.74 . .
7 Fe 4i 0.673259 0.000000 0.416782 0.40 . .
8 Fe 4i 0.826741 0.500000 0.583218 0.41 . .
9 Fe 4i 0.598249 0.000000 0.974774 -1.32 . .
10 Fe 4i 0.901751 0.500000 0.025226 -1.32 . .
11 Fe 4i 0.643444 0.500000 0.653589 1.45 . .
12 Fe 4i 0.856556 0.000000 0.346411 1.45 . .
13 Fe 4i 0.266813 0.500000 0.844931 1.50 . .
14 Fe 4i 0.233187 0.000000 0.155069 1.50 . .
15 Fe 4i 0.489170 0.500000 0.780334 1.74 . .
16 Fe 4i 0.010830 0.000000 0.219666 1.74 . .
17 Fe 4i 0.173259 0.500000 0.416782 0.41 . .
18 Fe 4i 0.326741 0.000000 0.583218 0.40 . .
19 Fe 4i 0.098249 0.500000 0.974774 -1.32 . .
20 Fe 4i 0.401751 0.000000 0.025226 -1.32 . .
21 Fe 4i 0.143444 0.000000 0.653589 1.45 . .
22 Fe 4i 0.356556 0.500000 0.346411 1.45 . .
23 N 4i 0.884663 0.000000 0.054564 -0.01 . .
24 N 4i 0.615337 0.500000 0.945436 -0.01 . .
25 N 4i 0.805355 0.000000 0.591764 -0.00 . .
26 N 4i 0.694645 0.500000 0.408236 -0.00 . .
27 N 4i 0.635233 0.000000 0.694128 -0.02 . .
28 N 4i 0.864767 0.500000 0.305872 -0.02 . .
29 N 4i 0.960027 0.500000 0.779228 -0.02 . .
30 N 4i 0.539973 0.000000 0.220772 -0.02 . .
31 N 4i 0.384663 0.500000 0.054564 -0.01 . .
32 N 4i 0.115337 0.000000 0.945436 -0.01 . .
33 N 4i 0.305355 0.500000 0.591764 -0.00 . .
34 N 4i 0.194645 0.000000 0.408236 -0.00 . .
35 N 4i 0.135233 0.500000 0.694128 -0.02 . .
36 N 4i 0.364767 0.000000 0.305872 -0.02 . .
37 N 4i 0.460027 0.000000 0.779228 -0.02 . .
38 N 4i 0.039973 0.500000 0.220772 -0.02 . .
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 7.84 .
1 Mn 2d 3 Fe 4i 4.89 .
1 Mn 2d 4 Fe 4i 3.95 .
1 Mn 2d 5 Fe 4i 2.64 .
1 Mn 2d 6 Fe 4i 7.08 .
1 Mn 2d 7 Fe 4i 5.19 .
1 Mn 2d 8 Fe 4i 2.84 .
1 Mn 2d 9 Fe 4i 6.26 .
1 Mn 2d 10 Fe 4i 2.88 .
1 Mn 2d 11 Fe 4i 5.79 .
1 Mn 2d 12 Fe 4i 2.83 .
1 Mn 2d 13 Fe 4i 3.95 .
1 Mn 2d 14 Fe 4i 4.89 .
1 Mn 2d 15 Fe 4i 7.08 .
1 Mn 2d 16 Fe 4i 2.64 .
1 Mn 2d 17 Fe 4i 2.84 .
1 Mn 2d 18 Fe 4i 5.19 .
1 Mn 2d 19 Fe 4i 2.88 .
1 Mn 2d 20 Fe 4i 6.26 .
1 Mn 2d 21 Fe 4i 2.83 .
1 Mn 2d 22 Fe 4i 5.79 .
1 Mn 2d 23 N 4i 3.38 .
1 Mn 2d 24 N 4i 5.79 .
1 Mn 2d 25 N 4i 3.72 .
1 Mn 2d 26 N 4i 4.49 .
1 Mn 2d 27 N 4i 6.33 .
1 Mn 2d 28 N 4i 2.03 .
1 Mn 2d 29 N 4i 2.02 .
1 Mn 2d 30 N 4i 6.92 .
1 Mn 2d 31 N 4i 5.79 .
1 Mn 2d 32 N 4i 3.38 .
1 Mn 2d 33 N 4i 4.49 .
1 Mn 2d 34 N 4i 3.72 .
1 Mn 2d 35 N 4i 2.03 .
1 Mn 2d 36 N 4i 6.33 .
1 Mn 2d 37 N 4i 6.92 .
1 Mn 2d 38 N 4i 2.02 .
2 Mn 2d 3 Fe 4i 3.95 .
2 Mn 2d 4 Fe 4i 4.89 .
2 Mn 2d 5 Fe 4i 7.08 .
2 Mn 2d 6 Fe 4i 2.64 .
2 Mn 2d 7 Fe 4i 2.84 .
2 Mn 2d 8 Fe 4i 5.19 .
2 Mn 2d 9 Fe 4i 2.88 .
2 Mn 2d 10 Fe 4i 6.26 .
2 Mn 2d 11 Fe 4i 2.83 .
2 Mn 2d 12 Fe 4i 5.79 .
2 Mn 2d 13 Fe 4i 4.89 .
2 Mn 2d 14 Fe 4i 3.95 .
2 Mn 2d 15 Fe 4i 2.64 .
2 Mn 2d 16 Fe 4i 7.08 .
2 Mn 2d 17 Fe 4i 5.19 .
2 Mn 2d 18 Fe 4i 2.84 .
2 Mn 2d 19 Fe 4i 6.26 .
2 Mn 2d 20 Fe 4i 2.88 .
2 Mn 2d 21 Fe 4i 5.79 .
2 Mn 2d 22 Fe 4i 2.83 .
2 Mn 2d 23 N 4i 5.79 .
2 Mn 2d 24 N 4i 3.38 .
2 Mn 2d 25 N 4i 4.49 .
2 Mn 2d 26 N 4i 3.72 .
2 Mn 2d 27 N 4i 2.03 .
2 Mn 2d 28 N 4i 6.33 .
2 Mn 2d 29 N 4i 6.92 .
2 Mn 2d 30 N 4i 2.02 .
2 Mn 2d 31 N 4i 3.38 .
2 Mn 2d 32 N 4i 5.79 .
2 Mn 2d 33 N 4i 3.72 .
2 Mn 2d 34 N 4i 4.49 .
2 Mn 2d 35 N 4i 6.33 .
2 Mn 2d 36 N 4i 2.03 .
2 Mn 2d 37 N 4i 2.02 .
2 Mn 2d 38 N 4i 6.92 .
3 Fe 4i 4 Fe 4i 2.88 .
3 Fe 4i 5 Fe 4i 3.53 .
3 Fe 4i 6 Fe 4i 4.96 .
3 Fe 4i 7 Fe 4i 2.61 .
3 Fe 4i 8 Fe 4i 2.85 .
3 Fe 4i 9 Fe 4i 2.92 .
3 Fe 4i 10 Fe 4i 2.77 .
3 Fe 4i 11 Fe 4i 2.68 .
3 Fe 4i 12 Fe 4i 3.01 .
3 Fe 4i 13 Fe 4i 7.84 .
3 Fe 4i 14 Fe 4i 6.74 .
3 Fe 4i 15 Fe 4i 4.53 .
3 Fe 4i 16 Fe 4i 3.72 .
3 Fe 4i 17 Fe 4i 6.39 .
3 Fe 4i 18 Fe 4i 6.37 .
3 Fe 4i 19 Fe 4i 5.21 .
3 Fe 4i 20 Fe 4i 6.00 .
3 Fe 4i 21 Fe 4i 6.21 .
3 Fe 4i 22 Fe 4i 6.33 .
3 Fe 4i 23 N 4i 1.86 .
3 Fe 4i 24 N 4i 3.20 .
3 Fe 4i 25 N 4i 1.86 .
3 Fe 4i 26 N 4i 3.24 .
3 Fe 4i 27 N 4i 1.93 .
3 Fe 4i 28 N 4i 3.39 .
3 Fe 4i 29 N 4i 3.63 .
3 Fe 4i 30 N 4i 4.33 .
3 Fe 4i 31 N 4i 6.63 .
3 Fe 4i 32 N 4i 5.13 .
3 Fe 4i 33 N 4i 6.96 .
3 Fe 4i 34 N 4i 6.35 .
3 Fe 4i 35 N 4i 6.26 .
3 Fe 4i 36 N 4i 5.98 .
3 Fe 4i 37 N 4i 4.55 .
3 Fe 4i 38 N 4i 4.51 .
4 Fe 4i 5 Fe 4i 4.96 .
4 Fe 4i 6 Fe 4i 3.53 .
4 Fe 4i 7 Fe 4i 2.85 .
4 Fe 4i 8 Fe 4i 2.61 .
4 Fe 4i 9 Fe 4i 2.77 .
4 Fe 4i 10 Fe 4i 2.92 .
4 Fe 4i 11 Fe 4i 3.01 .
4 Fe 4i 12 Fe 4i 2.68 .
4 Fe 4i 13 Fe 4i 6.74 .
4 Fe 4i 14 Fe 4i 7.84 .
4 Fe 4i 15 Fe 4i 3.72 .
4 Fe 4i 16 Fe 4i 4.53 .
4 Fe 4i 17 Fe 4i 6.37 .
4 Fe 4i 18 Fe 4i 6.39 .
4 Fe 4i 19 Fe 4i 6.00 .
4 Fe 4i 20 Fe 4i 5.21 .
4 Fe 4i 21 Fe 4i 6.33 .
4 Fe 4i 22 Fe 4i 6.21 .
4 Fe 4i 23 N 4i 3.20 .
4 Fe 4i 24 N 4i 1.86 .
4 Fe 4i 25 N 4i 3.24 .
4 Fe 4i 26 N 4i 1.86 .
4 Fe 4i 27 N 4i 3.39 .
4 Fe 4i 28 N 4i 1.93 .
4 Fe 4i 29 N 4i 4.33 .
4 Fe 4i 30 N 4i 3.63 .
4 Fe 4i 31 N 4i 5.13 .
4 Fe 4i 32 N 4i 6.63 .
4 Fe 4i 33 N 4i 6.35 .
4 Fe 4i 34 N 4i 6.96 .
4 Fe 4i 35 N 4i 5.98 .
4 Fe 4i 36 N 4i 6.26 .
4 Fe 4i 37 N 4i 4.51 .
4 Fe 4i 38 N 4i 4.55 .
5 Fe 4i 6 Fe 4i 7.27 .
5 Fe 4i 7 Fe 4i 4.62 .
5 Fe 4i 8 Fe 4i 3.06 .
5 Fe 4i 9 Fe 4i 6.43 .
5 Fe 4i 10 Fe 4i 3.01 .
5 Fe 4i 11 Fe 4i 5.41 .
5 Fe 4i 12 Fe 4i 2.83 .
5 Fe 4i 13 Fe 4i 4.53 .
5 Fe 4i 14 Fe 4i 3.72 .
5 Fe 4i 15 Fe 4i 7.84 .
5 Fe 4i 16 Fe 4i 2.67 .
5 Fe 4i 17 Fe 4i 4.52 .
5 Fe 4i 18 Fe 4i 5.64 .
5 Fe 4i 19 Fe 4i 2.57 .
5 Fe 4i 20 Fe 4i 5.97 .
5 Fe 4i 21 Fe 4i 2.70 .
5 Fe 4i 22 Fe 4i 5.92 .
5 Fe 4i 23 N 4i 2.68 .
5 Fe 4i 24 N 4i 6.38 .
5 Fe 4i 25 N 4i 2.67 .
5 Fe 4i 26 N 4i 4.75 .
5 Fe 4i 27 N 4i 5.24 .
5 Fe 4i 28 N 4i 3.54 .
5 Fe 4i 29 N 4i 1.96 .
5 Fe 4i 30 N 4i 6.63 .
5 Fe 4i 31 N 4i 6.02 .
5 Fe 4i 32 N 4i 1.87 .
5 Fe 4i 33 N 4i 5.63 .
5 Fe 4i 34 N 4i 4.19 .
5 Fe 4i 35 N 4i 3.10 .
5 Fe 4i 36 N 4i 5.63 .
5 Fe 4i 37 N 4i 7.16 .
5 Fe 4i 38 N 4i 3.25 .
6 Fe 4i 7 Fe 4i 3.06 .
6 Fe 4i 8 Fe 4i 4.62 .
6 Fe 4i 9 Fe 4i 3.01 .
6 Fe 4i 10 Fe 4i 6.43 .
6 Fe 4i 11 Fe 4i 2.83 .
6 Fe 4i 12 Fe 4i 5.41 .
6 Fe 4i 13 Fe 4i 3.72 .
6 Fe 4i 14 Fe 4i 4.53 .
6 Fe 4i 15 Fe 4i 2.67 .
6 Fe 4i 16 Fe 4i 7.84 .
6 Fe 4i 17 Fe 4i 5.64 .
6 Fe 4i 18 Fe 4i 4.52 .
6 Fe 4i 19 Fe 4i 5.97 .
6 Fe 4i 20 Fe 4i 2.57 .
6 Fe 4i 21 Fe 4i 5.92 .
6 Fe 4i 22 Fe 4i 2.70 .
6 Fe 4i 23 N 4i 6.38 .
6 Fe 4i 24 N 4i 2.68 .
6 Fe 4i 25 N 4i 4.75 .
6 Fe 4i 26 N 4i 2.67 .
6 Fe 4i 27 N 4i 3.54 .
6 Fe 4i 28 N 4i 5.24 .
6 Fe 4i 29 N 4i 6.63 .
6 Fe 4i 30 N 4i 1.96 .
6 Fe 4i 31 N 4i 1.87 .
6 Fe 4i 32 N 4i 6.02 .
6 Fe 4i 33 N 4i 4.19 .
6 Fe 4i 34 N 4i 5.63 .
6 Fe 4i 35 N 4i 5.63 .
6 Fe 4i 36 N 4i 3.10 .
6 Fe 4i 37 N 4i 3.25 .
6 Fe 4i 38 N 4i 7.16 .
7 Fe 4i 8 Fe 4i 2.94 .
7 Fe 4i 9 Fe 4i 2.65 .
7 Fe 4i 10 Fe 4i 4.69 .
7 Fe 4i 11 Fe 4i 2.55 .
7 Fe 4i 12 Fe 4i 2.95 .
7 Fe 4i 13 Fe 4i 6.39 .
7 Fe 4i 14 Fe 4i 6.37 .
7 Fe 4i 15 Fe 4i 4.52 .
7 Fe 4i 16 Fe 4i 5.64 .
7 Fe 4i 17 Fe 4i 7.84 .
7 Fe 4i 18 Fe 4i 5.68 .
7 Fe 4i 19 Fe 4i 6.59 .
7 Fe 4i 20 Fe 4i 4.09 .
7 Fe 4i 21 Fe 4i 6.83 .
7 Fe 4i 22 Fe 4i 5.07 .
7 Fe 4i 23 N 4i 4.27 .
7 Fe 4i 24 N 4i 3.40 .
7 Fe 4i 25 N 4i 1.96 .
7 Fe 4i 26 N 4i 1.94 .
7 Fe 4i 27 N 4i 2.00 .
7 Fe 4i 28 N 4i 3.73 .
7 Fe 4i 29 N 4i 4.65 .
7 Fe 4i 30 N 4i 2.01 .
7 Fe 4i 31 N 4i 4.67 .
7 Fe 4i 32 N 4i 6.49 .
7 Fe 4i 33 N 4i 6.32 .
7 Fe 4i 34 N 4i 7.26 .
7 Fe 4i 35 N 4i 6.95 .
7 Fe 4i 36 N 4i 4.52 .
7 Fe 4i 37 N 4i 4.28 .
7 Fe 4i 38 N 4i 6.37 .
8 Fe 4i 9 Fe 4i 4.69 .
8 Fe 4i 10 Fe 4i 2.65 .
8 Fe 4i 11 Fe 4i 2.95 .
8 Fe 4i 12 Fe 4i 2.55 .
8 Fe 4i 13 Fe 4i 6.37 .
8 Fe 4i 14 Fe 4i 6.39 .
8 Fe 4i 15 Fe 4i 5.64 .
8 Fe 4i 16 Fe 4i 4.52 .
8 Fe 4i 17 Fe 4i 5.68 .
8 Fe 4i 18 Fe 4i 7.84 .
8 Fe 4i 19 Fe 4i 4.09 .
8 Fe 4i 20 Fe 4i 6.59 .
8 Fe 4i 21 Fe 4i 5.07 .
8 Fe 4i 22 Fe 4i 6.83 .
8 Fe 4i 23 N 4i 3.40 .
8 Fe 4i 24 N 4i 4.27 .
8 Fe 4i 25 N 4i 1.94 .
8 Fe 4i 26 N 4i 1.96 .
8 Fe 4i 27 N 4i 3.73 .
8 Fe 4i 28 N 4i 2.00 .
8 Fe 4i 29 N 4i 2.01 .
8 Fe 4i 30 N 4i 4.65 .
8 Fe 4i 31 N 4i 6.49 .
8 Fe 4i 32 N 4i 4.67 .
8 Fe 4i 33 N 4i 7.26 .
8 Fe 4i 34 N 4i 6.32 .
8 Fe 4i 35 N 4i 4.52 .
8 Fe 4i 36 N 4i 6.95 .
8 Fe 4i 37 N 4i 6.37 .
8 Fe 4i 38 N 4i 4.28 .
9 Fe 4i 10 Fe 4i 4.91 .
9 Fe 4i 11 Fe 4i 3.01 .
9 Fe 4i 12 Fe 4i 3.89 .
9 Fe 4i 13 Fe 4i 5.21 .
9 Fe 4i 14 Fe 4i 6.00 .
9 Fe 4i 15 Fe 4i 2.57 .
9 Fe 4i 16 Fe 4i 5.97 .
9 Fe 4i 17 Fe 4i 6.59 .
9 Fe 4i 18 Fe 4i 4.09 .
9 Fe 4i 19 Fe 4i 7.84 .
9 Fe 4i 20 Fe 4i 3.10 .
9 Fe 4i 21 Fe 4i 6.57 .
9 Fe 4i 22 Fe 4i 4.86 .
9 Fe 4i 23 N 4i 4.22 .
9 Fe 4i 24 N 4i 1.95 .
9 Fe 4i 25 N 4i 4.15 .
9 Fe 4i 26 N 4i 3.27 .
9 Fe 4i 27 N 4i 2.01 .
9 Fe 4i 28 N 4i 4.37 .
9 Fe 4i 29 N 4i 6.29 .
9 Fe 4i 30 N 4i 2.00 .
9 Fe 4i 31 N 4i 3.93 .
9 Fe 4i 32 N 4i 7.28 .
9 Fe 4i 33 N 4i 4.75 .
9 Fe 4i 34 N 4i 6.05 .
9 Fe 4i 35 N 4i 6.97 .
9 Fe 4i 36 N 4i 4.57 .
9 Fe 4i 37 N 4i 2.07 .
9 Fe 4i 38 N 4i 6.68 .
10 Fe 4i 11 Fe 4i 3.89 .
10 Fe 4i 12 Fe 4i 3.01 .
10 Fe 4i 13 Fe 4i 6.00 .
10 Fe 4i 14 Fe 4i 5.21 .
10 Fe 4i 15 Fe 4i 5.97 .
10 Fe 4i 16 Fe 4i 2.57 .
10 Fe 4i 17 Fe 4i 4.09 .
10 Fe 4i 18 Fe 4i 6.59 .
10 Fe 4i 19 Fe 4i 3.10 .
10 Fe 4i 20 Fe 4i 7.84 .
10 Fe 4i 21 Fe 4i 4.86 .
10 Fe 4i 22 Fe 4i 6.57 .
10 Fe 4i 23 N 4i 1.95 .
10 Fe 4i 24 N 4i 4.22 .
10 Fe 4i 25 N 4i 3.27 .
10 Fe 4i 26 N 4i 4.15 .
10 Fe 4i 27 N 4i 4.37 .
10 Fe 4i 28 N 4i 2.01 .
10 Fe 4i 29 N 4i 2.00 .
10 Fe 4i 30 N 4i 6.29 .
10 Fe 4i 31 N 4i 7.28 .
10 Fe 4i 32 N 4i 3.93 .
10 Fe 4i 33 N 4i 6.05 .
10 Fe 4i 34 N 4i 4.75 .
10 Fe 4i 35 N 4i 4.57 .
10 Fe 4i 36 N 4i 6.97 .
10 Fe 4i 37 N 4i 6.68 .
10 Fe 4i 38 N 4i 2.07 .
11 Fe 4i 12 Fe 4i 4.67 .
11 Fe 4i 13 Fe 4i 6.21 .
11 Fe 4i 14 Fe 4i 6.33 .
11 Fe 4i 15 Fe 4i 2.70 .
11 Fe 4i 16 Fe 4i 5.92 .
11 Fe 4i 17 Fe 4i 6.83 .
11 Fe 4i 18 Fe 4i 5.07 .
11 Fe 4i 19 Fe 4i 6.57 .
11 Fe 4i 20 Fe 4i 4.86 .
11 Fe 4i 21 Fe 4i 7.84 .
11 Fe 4i 22 Fe 4i 4.18 .
11 Fe 4i 23 N 4i 4.20 .
11 Fe 4i 24 N 4i 2.01 .
11 Fe 4i 25 N 4i 3.23 .
11 Fe 4i 26 N 4i 1.93 .
11 Fe 4i 27 N 4i 1.94 .
11 Fe 4i 28 N 4i 4.41 .
11 Fe 4i 29 N 4i 4.63 .
11 Fe 4i 30 N 4i 3.29 .
11 Fe 4i 31 N 4i 4.51 .
11 Fe 4i 32 N 4i 7.09 .
11 Fe 4i 33 N 4i 5.03 .
11 Fe 4i 34 N 4i 6.78 .
11 Fe 4i 35 N 4i 7.40 .
11 Fe 4i 36 N 4i 4.53 .
11 Fe 4i 37 N 4i 3.66 .
11 Fe 4i 38 N 4i 5.96 .
12 Fe 4i 13 Fe 4i 6.33 .
12 Fe 4i 14 Fe 4i 6.21 .
12 Fe 4i 15 Fe 4i 5.92 .
12 Fe 4i 16 Fe 4i 2.70 .
12 Fe 4i 17 Fe 4i 5.07 .
12 Fe 4i 18 Fe 4i 6.83 .
12 Fe 4i 19 Fe 4i 4.86 .
12 Fe 4i 20 Fe 4i 6.57 .
12 Fe 4i 21 Fe 4i 4.18 .
12 Fe 4i 22 Fe 4i 7.84 .
12 Fe 4i 23 N 4i 2.01 .
12 Fe 4i 24 N 4i 4.20 .
12 Fe 4i 25 N 4i 1.93 .
12 Fe 4i 26 N 4i 3.23 .
12 Fe 4i 27 N 4i 4.41 .
12 Fe 4i 28 N 4i 1.94 .
12 Fe 4i 29 N 4i 3.29 .
12 Fe 4i 30 N 4i 4.63 .
12 Fe 4i 31 N 4i 7.09 .
12 Fe 4i 32 N 4i 4.51 .
12 Fe 4i 33 N 4i 6.78 .
12 Fe 4i 34 N 4i 5.03 .
12 Fe 4i 35 N 4i 4.53 .
12 Fe 4i 36 N 4i 7.40 .
12 Fe 4i 37 N 4i 5.96 .
12 Fe 4i 38 N 4i 3.66 .
13 Fe 4i 14 Fe 4i 2.88 .
13 Fe 4i 15 Fe 4i 3.53 .
13 Fe 4i 16 Fe 4i 4.96 .
13 Fe 4i 17 Fe 4i 2.61 .
13 Fe 4i 18 Fe 4i 2.85 .
13 Fe 4i 19 Fe 4i 2.92 .
13 Fe 4i 20 Fe 4i 2.77 .
13 Fe 4i 21 Fe 4i 2.68 .
13 Fe 4i 22 Fe 4i 3.01 .
13 Fe 4i 23 N 4i 6.63 .
13 Fe 4i 24 N 4i 5.13 .
13 Fe 4i 25 N 4i 6.96 .
13 Fe 4i 26 N 4i 6.35 .
13 Fe 4i 27 N 4i 6.26 .
13 Fe 4i 28 N 4i 5.98 .
13 Fe 4i 29 N 4i 4.55 .
13 Fe 4i 30 N 4i 4.51 .
13 Fe 4i 31 N 4i 1.86 .
13 Fe 4i 32 N 4i 3.20 .
13 Fe 4i 33 N 4i 1.86 .
13 Fe 4i 34 N 4i 3.24 .
13 Fe 4i 35 N 4i 1.93 .
13 Fe 4i 36 N 4i 3.39 .
13 Fe 4i 37 N 4i 3.63 .
13 Fe 4i 38 N 4i 4.33 .
14 Fe 4i 15 Fe 4i 4.96 .
14 Fe 4i 16 Fe 4i 3.53 .
14 Fe 4i 17 Fe 4i 2.85 .
14 Fe 4i 18 Fe 4i 2.61 .
14 Fe 4i 19 Fe 4i 2.77 .
14 Fe 4i 20 Fe 4i 2.92 .
14 Fe 4i 21 Fe 4i 3.01 .
14 Fe 4i 22 Fe 4i 2.68 .
14 Fe 4i 23 N 4i 5.13 .
14 Fe 4i 24 N 4i 6.63 .
14 Fe 4i 25 N 4i 6.35 .
14 Fe 4i 26 N 4i 6.96 .
14 Fe 4i 27 N 4i 5.98 .
14 Fe 4i 28 N 4i 6.26 .
14 Fe 4i 29 N 4i 4.51 .
14 Fe 4i 30 N 4i 4.55 .
14 Fe 4i 31 N 4i 3.20 .
14 Fe 4i 32 N 4i 1.86 .
14 Fe 4i 33 N 4i 3.24 .
14 Fe 4i 34 N 4i 1.86 .
14 Fe 4i 35 N 4i 3.39 .
14 Fe 4i 36 N 4i 1.93 .
14 Fe 4i 37 N 4i 4.33 .
14 Fe 4i 38 N 4i 3.63 .
15 Fe 4i 16 Fe 4i 7.27 .
15 Fe 4i 17 Fe 4i 4.62 .
15 Fe 4i 18 Fe 4i 3.06 .
15 Fe 4i 19 Fe 4i 6.43 .
15 Fe 4i 20 Fe 4i 3.01 .
15 Fe 4i 21 Fe 4i 5.41 .
15 Fe 4i 22 Fe 4i 2.83 .
15 Fe 4i 23 N 4i 6.02 .
15 Fe 4i 24 N 4i 1.87 .
15 Fe 4i 25 N 4i 5.63 .
15 Fe 4i 26 N 4i 4.19 .
15 Fe 4i 27 N 4i 3.10 .
15 Fe 4i 28 N 4i 5.63 .
15 Fe 4i 29 N 4i 7.16 .
15 Fe 4i 30 N 4i 3.25 .
15 Fe 4i 31 N 4i 2.68 .
15 Fe 4i 32 N 4i 6.38 .
15 Fe 4i 33 N 4i 2.67 .
15 Fe 4i 34 N 4i 4.75 .
15 Fe 4i 35 N 4i 5.24 .
15 Fe 4i 36 N 4i 3.54 .
15 Fe 4i 37 N 4i 1.96 .
15 Fe 4i 38 N 4i 6.63 .
16 Fe 4i 17 Fe 4i 3.06 .
16 Fe 4i 18 Fe 4i 4.62 .
16 Fe 4i 19 Fe 4i 3.01 .
16 Fe 4i 20 Fe 4i 6.43 .
16 Fe 4i 21 Fe 4i 2.83 .
16 Fe 4i 22 Fe 4i 5.41 .
16 Fe 4i 23 N 4i 1.87 .
16 Fe 4i 24 N 4i 6.02 .
16 Fe 4i 25 N 4i 4.19 .
16 Fe 4i 26 N 4i 5.63 .
16 Fe 4i 27 N 4i 5.63 .
16 Fe 4i 28 N 4i 3.10 .
16 Fe 4i 29 N 4i 3.25 .
16 Fe 4i 30 N 4i 7.16 .
16 Fe 4i 31 N 4i 6.38 .
16 Fe 4i 32 N 4i 2.68 .
16 Fe 4i 33 N 4i 4.75 .
16 Fe 4i 34 N 4i 2.67 .
16 Fe 4i 35 N 4i 3.54 .
16 Fe 4i 36 N 4i 5.24 .
16 Fe 4i 37 N 4i 6.63 .
16 Fe 4i 38 N 4i 1.96 .
17 Fe 4i 18 Fe 4i 2.94 .
17 Fe 4i 19 Fe 4i 2.65 .
17 Fe 4i 20 Fe 4i 4.69 .
17 Fe 4i 21 Fe 4i 2.55 .
17 Fe 4i 22 Fe 4i 2.95 .
17 Fe 4i 23 N 4i 4.67 .
17 Fe 4i 24 N 4i 6.49 .
17 Fe 4i 25 N 4i 6.32 .
17 Fe 4i 26 N 4i 7.26 .
17 Fe 4i 27 N 4i 6.95 .
17 Fe 4i 28 N 4i 4.52 .
17 Fe 4i 29 N 4i 4.28 .
17 Fe 4i 30 N 4i 6.37 .
17 Fe 4i 31 N 4i 4.27 .
17 Fe 4i 32 N 4i 3.40 .
17 Fe 4i 33 N 4i 1.96 .
17 Fe 4i 34 N 4i 1.94 .
17 Fe 4i 35 N 4i 2.00 .
17 Fe 4i 36 N 4i 3.73 .
17 Fe 4i 37 N 4i 4.65 .
17 Fe 4i 38 N 4i 2.01 .
18 Fe 4i 19 Fe 4i 4.69 .
18 Fe 4i 20 Fe 4i 2.65 .
18 Fe 4i 21 Fe 4i 2.95 .
18 Fe 4i 22 Fe 4i 2.55 .
18 Fe 4i 23 N 4i 6.49 .
18 Fe 4i 24 N 4i 4.67 .
18 Fe 4i 25 N 4i 7.26 .
18 Fe 4i 26 N 4i 6.32 .
18 Fe 4i 27 N 4i 4.52 .
18 Fe 4i 28 N 4i 6.95 .
18 Fe 4i 29 N 4i 6.37 .
18 Fe 4i 30 N 4i 4.28 .
18 Fe 4i 31 N 4i 3.40 .
18 Fe 4i 32 N 4i 4.27 .
18 Fe 4i 33 N 4i 1.94 .
18 Fe 4i 34 N 4i 1.96 .
18 Fe 4i 35 N 4i 3.73 .
18 Fe 4i 36 N 4i 2.00 .
18 Fe 4i 37 N 4i 2.01 .
18 Fe 4i 38 N 4i 4.65 .
19 Fe 4i 20 Fe 4i 4.91 .
19 Fe 4i 21 Fe 4i 3.01 .
19 Fe 4i 22 Fe 4i 3.89 .
19 Fe 4i 23 N 4i 3.93 .
19 Fe 4i 24 N 4i 7.28 .
19 Fe 4i 25 N 4i 4.75 .
19 Fe 4i 26 N 4i 6.05 .
19 Fe 4i 27 N 4i 6.97 .
19 Fe 4i 28 N 4i 4.57 .
19 Fe 4i 29 N 4i 2.07 .
19 Fe 4i 30 N 4i 6.68 .
19 Fe 4i 31 N 4i 4.22 .
19 Fe 4i 32 N 4i 1.95 .
19 Fe 4i 33 N 4i 4.15 .
19 Fe 4i 34 N 4i 3.27 .
19 Fe 4i 35 N 4i 2.01 .
19 Fe 4i 36 N 4i 4.37 .
19 Fe 4i 37 N 4i 6.29 .
19 Fe 4i 38 N 4i 2.00 .
20 Fe 4i 21 Fe 4i 3.89 .
20 Fe 4i 22 Fe 4i 3.01 .
20 Fe 4i 23 N 4i 7.28 .
20 Fe 4i 24 N 4i 3.93 .
20 Fe 4i 25 N 4i 6.05 .
20 Fe 4i 26 N 4i 4.75 .
20 Fe 4i 27 N 4i 4.57 .
20 Fe 4i 28 N 4i 6.97 .
20 Fe 4i 29 N 4i 6.68 .
20 Fe 4i 30 N 4i 2.07 .
20 Fe 4i 31 N 4i 1.95 .
20 Fe 4i 32 N 4i 4.22 .
20 Fe 4i 33 N 4i 3.27 .
20 Fe 4i 34 N 4i 4.15 .
20 Fe 4i 35 N 4i 4.37 .
20 Fe 4i 36 N 4i 2.01 .
20 Fe 4i 37 N 4i 2.00 .
20 Fe 4i 38 N 4i 6.29 .
21 Fe 4i 22 Fe 4i 4.67 .
21 Fe 4i 23 N 4i 4.51 .
21 Fe 4i 24 N 4i 7.09 .
21 Fe 4i 25 N 4i 5.03 .
21 Fe 4i 26 N 4i 6.78 .
21 Fe 4i 27 N 4i 7.40 .
21 Fe 4i 28 N 4i 4.53 .
21 Fe 4i 29 N 4i 3.66 .
21 Fe 4i 30 N 4i 5.96 .
21 Fe 4i 31 N 4i 4.20 .
21 Fe 4i 32 N 4i 2.01 .
21 Fe 4i 33 N 4i 3.23 .
21 Fe 4i 34 N 4i 1.93 .
21 Fe 4i 35 N 4i 1.94 .
21 Fe 4i 36 N 4i 4.41 .
21 Fe 4i 37 N 4i 4.63 .
21 Fe 4i 38 N 4i 3.29 .
22 Fe 4i 23 N 4i 7.09 .
22 Fe 4i 24 N 4i 4.51 .
22 Fe 4i 25 N 4i 6.78 .
22 Fe 4i 26 N 4i 5.03 .
22 Fe 4i 27 N 4i 4.53 .
22 Fe 4i 28 N 4i 7.40 .
22 Fe 4i 29 N 4i 5.96 .
22 Fe 4i 30 N 4i 3.66 .
22 Fe 4i 31 N 4i 2.01 .
22 Fe 4i 32 N 4i 4.20 .
22 Fe 4i 33 N 4i 1.93 .
22 Fe 4i 34 N 4i 3.23 .
22 Fe 4i 35 N 4i 4.41 .
22 Fe 4i 36 N 4i 1.94 .
22 Fe 4i 37 N 4i 3.29 .
22 Fe 4i 38 N 4i 4.63 .
23 N 4i 24 N 4i 4.37 .
23 N 4i 25 N 4i 2.77 .
23 N 4i 26 N 4i 4.57 .
23 N 4i 27 N 4i 3.76 .
23 N 4i 28 N 4i 2.55 .
23 N 4i 29 N 4i 3.03 .
23 N 4i 30 N 4i 5.65 .
23 N 4i 31 N 4i 7.84 .
23 N 4i 32 N 4i 3.78 .
23 N 4i 33 N 4i 6.51 .
23 N 4i 34 N 4i 4.53 .
23 N 4i 35 N 4i 4.97 .
23 N 4i 36 N 4i 6.97 .
23 N 4i 37 N 4i 6.14 .
23 N 4i 38 N 4i 2.96 .
24 N 4i 25 N 4i 4.57 .
24 N 4i 26 N 4i 2.77 .
24 N 4i 27 N 4i 2.55 .
24 N 4i 28 N 4i 3.76 .
24 N 4i 29 N 4i 5.65 .
24 N 4i 30 N 4i 3.03 .
24 N 4i 31 N 4i 3.78 .
24 N 4i 32 N 4i 7.84 .
24 N 4i 33 N 4i 4.53 .
24 N 4i 34 N 4i 6.51 .
24 N 4i 35 N 4i 6.97 .
24 N 4i 36 N 4i 4.97 .
24 N 4i 37 N 4i 2.96 .
24 N 4i 38 N 4i 6.14 .
25 N 4i 26 N 4i 2.57 .
25 N 4i 27 N 4i 2.85 .
25 N 4i 28 N 4i 2.95 .
25 N 4i 29 N 4i 2.97 .
25 N 4i 30 N 4i 3.97 .
25 N 4i 31 N 4i 6.51 .
25 N 4i 32 N 4i 4.53 .
25 N 4i 33 N 4i 7.84 .
25 N 4i 34 N 4i 6.37 .
25 N 4i 35 N 4i 5.21 .
25 N 4i 36 N 4i 6.37 .
25 N 4i 37 N 4i 5.73 .
25 N 4i 38 N 4i 4.81 .
26 N 4i 27 N 4i 2.95 .
26 N 4i 28 N 4i 2.85 .
26 N 4i 29 N 4i 3.97 .
26 N 4i 30 N 4i 2.97 .
26 N 4i 31 N 4i 4.53 .
26 N 4i 32 N 4i 6.51 .
26 N 4i 33 N 4i 6.37 .
26 N 4i 34 N 4i 7.84 .
26 N 4i 35 N 4i 6.37 .
26 N 4i 36 N 4i 5.21 .
26 N 4i 37 N 4i 4.81 .
26 N 4i 38 N 4i 5.73 .
27 N 4i 28 N 4i 4.71 .
27 N 4i 29 N 4i 5.16 .
27 N 4i 30 N 4i 2.86 .
27 N 4i 31 N 4i 4.97 .
27 N 4i 32 N 4i 6.97 .
27 N 4i 33 N 4i 5.21 .
27 N 4i 34 N 4i 6.37 .
27 N 4i 35 N 4i 7.84 .
27 N 4i 36 N 4i 4.07 .
27 N 4i 37 N 4i 2.88 .
27 N 4i 38 N 4i 6.30 .
28 N 4i 29 N 4i 2.86 .
28 N 4i 30 N 4i 5.16 .
28 N 4i 31 N 4i 6.97 .
28 N 4i 32 N 4i 4.97 .
28 N 4i 33 N 4i 6.37 .
28 N 4i 34 N 4i 5.21 .
28 N 4i 35 N 4i 4.07 .
28 N 4i 36 N 4i 7.84 .
28 N 4i 37 N 4i 6.30 .
28 N 4i 38 N 4i 2.88 .
29 N 4i 30 N 4i 6.53 .
29 N 4i 31 N 4i 6.14 .
29 N 4i 32 N 4i 2.96 .
29 N 4i 33 N 4i 5.73 .
29 N 4i 34 N 4i 4.81 .
29 N 4i 35 N 4i 2.88 .
29 N 4i 36 N 4i 6.30 .
29 N 4i 37 N 4i 7.84 .
29 N 4i 38 N 4i 2.65 .
30 N 4i 31 N 4i 2.96 .
30 N 4i 32 N 4i 6.14 .
30 N 4i 33 N 4i 4.81 .
30 N 4i 34 N 4i 5.73 .
30 N 4i 35 N 4i 6.30 .
30 N 4i 36 N 4i 2.88 .
30 N 4i 37 N 4i 2.65 .
30 N 4i 38 N 4i 7.84 .
31 N 4i 32 N 4i 4.37 .
31 N 4i 33 N 4i 2.77 .
31 N 4i 34 N 4i 4.57 .
31 N 4i 35 N 4i 3.76 .
31 N 4i 36 N 4i 2.55 .
31 N 4i 37 N 4i 3.03 .
31 N 4i 38 N 4i 5.65 .
32 N 4i 33 N 4i 4.57 .
32 N 4i 34 N 4i 2.77 .
32 N 4i 35 N 4i 2.55 .
32 N 4i 36 N 4i 3.76 .
32 N 4i 37 N 4i 5.65 .
32 N 4i 38 N 4i 3.03 .
33 N 4i 34 N 4i 2.57 .
33 N 4i 35 N 4i 2.85 .
33 N 4i 36 N 4i 2.95 .
33 N 4i 37 N 4i 2.97 .
33 N 4i 38 N 4i 3.97 .
34 N 4i 35 N 4i 2.95 .
34 N 4i 36 N 4i 2.85 .
34 N 4i 37 N 4i 3.97 .
34 N 4i 38 N 4i 2.97 .
35 N 4i 36 N 4i 4.71 .
35 N 4i 37 N 4i 5.16 .
35 N 4i 38 N 4i 2.86 .
36 N 4i 37 N 4i 2.86 .
36 N 4i 38 N 4i 5.16 .
37 N 4i 38 N 4i 6.53 .
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-1245641
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