Material:

Fe10CuN8

ID:

MMD-2303

Explore database:

Compounds with the same formula: Fe10CuN8 (1 entry found)
Compounds with the same elements: Fe-Cu-N (3 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

Fe10CuN8

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)

17.0448

b (Å)

3.7681

c (Å)

6.0406

α (deg.)

90.000

β (deg.)

109.918

γ (deg.)

90.000

Volume (Å3)

364.758

Density (g/cm3)

6.683

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

193.5 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: Fe10CuN8

1 entry found

Compounds with the same elements: Fe-Cu-N

3 entries found

Binary compounds in Fe-Cu system

7 entries found

Binary compounds in Fe-N system

38 entries found

Binary compounds in Cu-N system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

24.85 μB/cell

Averaged magnetic moment

0.65 μB/atom

Magnetic polarization, Js = μ0Ms

0.79 T (= 628.7 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 Fe 4i 0.820148 0.000000 0.852273 -0.03 . .
2 Fe 4i 0.679852 0.500000 0.147727 -0.03 . .
3 Fe 4i 0.979572 0.000000 0.203670 1.60 . .
4 Fe 4i 0.520428 0.500000 0.796330 1.60 . .
5 Fe 4i 0.655345 0.000000 0.814084 1.76 . .
6 Fe 4i 0.844655 0.500000 0.185916 1.76 . .
7 Fe 4i 0.580665 0.000000 0.175263 1.89 . .
8 Fe 4i 0.919335 0.500000 0.824737 1.89 . .
9 Fe 4i 0.698950 0.500000 0.592276 0.22 . .
10 Fe 4i 0.801050 0.000000 0.407724 0.22 . .
11 Fe 4i 0.320148 0.500000 0.852273 -0.03 . .
12 Fe 4i 0.179852 0.000000 0.147727 -0.03 . .
13 Fe 4i 0.479572 0.500000 0.203670 1.60 . .
14 Fe 4i 0.020428 0.000000 0.796330 1.60 . .
15 Fe 4i 0.155345 0.500000 0.814084 1.76 . .
16 Fe 4i 0.344655 0.000000 0.185916 1.76 . .
17 Fe 4i 0.080665 0.500000 0.175263 1.89 . .
18 Fe 4i 0.419335 0.000000 0.824737 1.89 . .
19 Fe 4i 0.198950 0.000000 0.592276 0.22 . .
20 Fe 4i 0.301050 0.500000 0.407724 0.22 . .
21 Cu 2d 0.000000 0.500000 0.500000 0.08 . .
22 Cu 2d 0.500000 0.000000 0.500000 0.08 . .
23 N 4i 0.894689 0.000000 0.697794 -0.02 . .
24 N 4i 0.605311 0.500000 0.302206 -0.02 . .
25 N 4i 0.856768 0.000000 0.178044 0.02 . .
26 N 4i 0.643232 0.500000 0.821956 0.02 . .
27 N 4i 0.722389 0.000000 0.614836 0.01 . .
28 N 4i 0.777611 0.500000 0.385164 0.01 . .
29 N 4i 0.963769 0.500000 0.172530 0.05 . .
30 N 4i 0.536231 0.000000 0.827470 0.05 . .
31 N 4i 0.394689 0.500000 0.697794 -0.02 . .
32 N 4i 0.105311 0.000000 0.302206 -0.02 . .
33 N 4i 0.356768 0.500000 0.178044 0.02 . .
34 N 4i 0.143232 0.000000 0.821956 0.02 . .
35 N 4i 0.222389 0.500000 0.614836 0.01 . .
36 N 4i 0.277611 0.000000 0.385164 0.01 . .
37 N 4i 0.463769 0.000000 0.172530 0.05 . .
38 N 4i 0.036231 0.500000 0.827470 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 Fe 4i 2 Fe 4i 3.92 .
1 Fe 4i 3 Fe 4i 2.82 .
1 Fe 4i 4 Fe 4i 5.35 .
1 Fe 4i 5 Fe 4i 2.74 .
1 Fe 4i 6 Fe 4i 2.69 .
1 Fe 4i 7 Fe 4i 4.69 .
1 Fe 4i 8 Fe 4i 2.57 .
1 Fe 4i 9 Fe 4i 2.84 .
1 Fe 4i 10 Fe 4i 2.59 .
1 Fe 4i 11 Fe 4i 8.73 .
1 Fe 4i 12 Fe 4i 5.77 .
1 Fe 4i 13 Fe 4i 6.09 .
1 Fe 4i 14 Fe 4i 3.54 .
1 Fe 4i 15 Fe 4i 6.09 .
1 Fe 4i 16 Fe 4i 7.72 .
1 Fe 4i 17 Fe 4i 4.60 .
1 Fe 4i 18 Fe 4i 6.78 .
1 Fe 4i 19 Fe 4i 6.48 .
1 Fe 4i 20 Fe 4i 7.95 .
1 Fe 4i 21 Cu 2d 4.48 .
1 Fe 4i 22 Cu 2d 5.14 .
1 Fe 4i 23 N 4i 1.81 .
1 Fe 4i 24 N 4i 4.44 .
1 Fe 4i 25 N 4i 1.85 .
1 Fe 4i 26 N 4i 3.51 .
1 Fe 4i 27 N 4i 1.79 .
1 Fe 4i 28 N 4i 3.26 .
1 Fe 4i 29 N 4i 3.17 .
1 Fe 4i 30 N 4i 4.79 .
1 Fe 4i 31 N 4i 7.24 .
1 Fe 4i 32 N 4i 4.69 .
1 Fe 4i 33 N 4i 7.78 .
1 Fe 4i 34 N 4i 5.57 .
1 Fe 4i 35 N 4i 7.09 .
1 Fe 4i 36 N 4i 7.35 .
1 Fe 4i 37 N 4i 6.06 .
1 Fe 4i 38 N 4i 4.18 .
2 Fe 4i 3 Fe 4i 5.35 .
2 Fe 4i 4 Fe 4i 2.82 .
2 Fe 4i 5 Fe 4i 2.69 .
2 Fe 4i 6 Fe 4i 2.74 .
2 Fe 4i 7 Fe 4i 2.57 .
2 Fe 4i 8 Fe 4i 4.69 .
2 Fe 4i 9 Fe 4i 2.59 .
2 Fe 4i 10 Fe 4i 2.84 .
2 Fe 4i 11 Fe 4i 5.77 .
2 Fe 4i 12 Fe 4i 8.73 .
2 Fe 4i 13 Fe 4i 3.54 .
2 Fe 4i 14 Fe 4i 6.09 .
2 Fe 4i 15 Fe 4i 7.72 .
2 Fe 4i 16 Fe 4i 6.09 .
2 Fe 4i 17 Fe 4i 6.78 .
2 Fe 4i 18 Fe 4i 4.60 .
2 Fe 4i 19 Fe 4i 7.95 .
2 Fe 4i 20 Fe 4i 6.48 .
2 Fe 4i 21 Cu 2d 5.14 .
2 Fe 4i 22 Cu 2d 4.48 .
2 Fe 4i 23 N 4i 4.44 .
2 Fe 4i 24 N 4i 1.81 .
2 Fe 4i 25 N 4i 3.51 .
2 Fe 4i 26 N 4i 1.85 .
2 Fe 4i 27 N 4i 3.26 .
2 Fe 4i 28 N 4i 1.79 .
2 Fe 4i 29 N 4i 4.79 .
2 Fe 4i 30 N 4i 3.17 .
2 Fe 4i 31 N 4i 4.69 .
2 Fe 4i 32 N 4i 7.24 .
2 Fe 4i 33 N 4i 5.57 .
2 Fe 4i 34 N 4i 7.78 .
2 Fe 4i 35 N 4i 7.35 .
2 Fe 4i 36 N 4i 7.09 .
2 Fe 4i 37 N 4i 4.18 .
2 Fe 4i 38 N 4i 6.06 .
3 Fe 4i 4 Fe 4i 7.60 .
3 Fe 4i 5 Fe 4i 5.22 .
3 Fe 4i 6 Fe 4i 2.95 .
3 Fe 4i 7 Fe 4i 6.74 .
3 Fe 4i 8 Fe 4i 2.87 .
3 Fe 4i 9 Fe 4i 5.29 .
3 Fe 4i 10 Fe 4i 3.65 .
3 Fe 4i 11 Fe 4i 6.09 .
3 Fe 4i 12 Fe 4i 3.54 .
3 Fe 4i 13 Fe 4i 8.73 .
3 Fe 4i 14 Fe 4i 2.78 .
3 Fe 4i 15 Fe 4i 4.31 .
3 Fe 4i 16 Fe 4i 6.26 .
3 Fe 4i 17 Fe 4i 2.60 .
3 Fe 4i 18 Fe 4i 7.15 .
3 Fe 4i 19 Fe 4i 3.68 .
3 Fe 4i 20 Fe 4i 5.52 .
3 Fe 4i 21 Cu 2d 2.54 .
3 Fe 4i 22 Cu 2d 7.82 .
3 Fe 4i 23 N 4i 2.90 .
3 Fe 4i 24 N 4i 6.87 .
3 Fe 4i 25 N 4i 2.05 .
3 Fe 4i 26 N 4i 5.72 .
3 Fe 4i 27 N 4i 4.61 .
3 Fe 4i 28 N 4i 4.38 .
3 Fe 4i 29 N 4i 1.90 .
3 Fe 4i 30 N 4i 7.11 .
3 Fe 4i 31 N 4i 6.94 .
3 Fe 4i 32 N 4i 2.02 .
3 Fe 4i 33 N 4i 6.75 .
3 Fe 4i 34 N 4i 3.83 .
3 Fe 4i 35 N 4i 4.45 .
3 Fe 4i 36 N 4i 4.82 .
3 Fe 4i 37 N 4i 8.32 .
3 Fe 4i 38 N 4i 3.34 .
4 Fe 4i 5 Fe 4i 2.95 .
4 Fe 4i 6 Fe 4i 5.22 .
4 Fe 4i 7 Fe 4i 2.87 .
4 Fe 4i 8 Fe 4i 6.74 .
4 Fe 4i 9 Fe 4i 3.65 .
4 Fe 4i 10 Fe 4i 5.29 .
4 Fe 4i 11 Fe 4i 3.54 .
4 Fe 4i 12 Fe 4i 6.09 .
4 Fe 4i 13 Fe 4i 2.78 .
4 Fe 4i 14 Fe 4i 8.73 .
4 Fe 4i 15 Fe 4i 6.26 .
4 Fe 4i 16 Fe 4i 4.31 .
4 Fe 4i 17 Fe 4i 7.15 .
4 Fe 4i 18 Fe 4i 2.60 .
4 Fe 4i 19 Fe 4i 5.52 .
4 Fe 4i 20 Fe 4i 3.68 .
4 Fe 4i 21 Cu 2d 7.82 .
4 Fe 4i 22 Cu 2d 2.54 .
4 Fe 4i 23 N 4i 6.87 .
4 Fe 4i 24 N 4i 2.90 .
4 Fe 4i 25 N 4i 5.72 .
4 Fe 4i 26 N 4i 2.05 .
4 Fe 4i 27 N 4i 4.38 .
4 Fe 4i 28 N 4i 4.61 .
4 Fe 4i 29 N 4i 7.11 .
4 Fe 4i 30 N 4i 1.90 .
4 Fe 4i 31 N 4i 2.02 .
4 Fe 4i 32 N 4i 6.94 .
4 Fe 4i 33 N 4i 3.83 .
4 Fe 4i 34 N 4i 6.75 .
4 Fe 4i 35 N 4i 4.82 .
4 Fe 4i 36 N 4i 4.45 .
4 Fe 4i 37 N 4i 3.34 .
4 Fe 4i 38 N 4i 8.32 .
5 Fe 4i 6 Fe 4i 3.75 .
5 Fe 4i 7 Fe 4i 2.88 .
5 Fe 4i 8 Fe 4i 4.86 .
5 Fe 4i 9 Fe 4i 2.56 .
5 Fe 4i 10 Fe 4i 3.60 .
5 Fe 4i 11 Fe 4i 6.09 .
5 Fe 4i 12 Fe 4i 7.72 .
5 Fe 4i 13 Fe 4i 4.31 .
5 Fe 4i 14 Fe 4i 6.26 .
5 Fe 4i 15 Fe 4i 8.73 .
5 Fe 4i 16 Fe 4i 5.36 .
5 Fe 4i 17 Fe 4i 7.08 .
5 Fe 4i 18 Fe 4i 4.05 .
5 Fe 4i 19 Fe 4i 7.43 .
5 Fe 4i 20 Fe 4i 6.00 .
5 Fe 4i 21 Cu 2d 6.22 .
5 Fe 4i 22 Cu 2d 2.68 .
5 Fe 4i 23 N 4i 4.37 .
5 Fe 4i 24 N 4i 3.47 .
5 Fe 4i 25 N 4i 3.39 .
5 Fe 4i 26 N 4i 1.90 .
5 Fe 4i 27 N 4i 1.92 .
5 Fe 4i 28 N 4i 3.86 .
5 Fe 4i 29 N 4i 5.30 .
5 Fe 4i 30 N 4i 2.06 .
5 Fe 4i 31 N 4i 4.65 .
5 Fe 4i 32 N 4i 7.22 .
5 Fe 4i 33 N 4i 5.56 .
5 Fe 4i 34 N 4i 8.30 .
5 Fe 4i 35 N 4i 7.31 .
5 Fe 4i 36 N 4i 6.07 .
5 Fe 4i 37 N 4i 4.13 .
5 Fe 4i 38 N 4i 6.73 .
6 Fe 4i 7 Fe 4i 4.86 .
6 Fe 4i 8 Fe 4i 2.88 .
6 Fe 4i 9 Fe 4i 3.60 .
6 Fe 4i 10 Fe 4i 2.56 .
6 Fe 4i 11 Fe 4i 7.72 .
6 Fe 4i 12 Fe 4i 6.09 .
6 Fe 4i 13 Fe 4i 6.26 .
6 Fe 4i 14 Fe 4i 4.31 .
6 Fe 4i 15 Fe 4i 5.36 .
6 Fe 4i 16 Fe 4i 8.73 .
6 Fe 4i 17 Fe 4i 4.05 .
6 Fe 4i 18 Fe 4i 7.08 .
6 Fe 4i 19 Fe 4i 6.00 .
6 Fe 4i 20 Fe 4i 7.43 .
6 Fe 4i 21 Cu 2d 2.68 .
6 Fe 4i 22 Cu 2d 6.22 .
6 Fe 4i 23 N 4i 3.47 .
6 Fe 4i 24 N 4i 4.37 .
6 Fe 4i 25 N 4i 1.90 .
6 Fe 4i 26 N 4i 3.39 .
6 Fe 4i 27 N 4i 3.86 .
6 Fe 4i 28 N 4i 1.92 .
6 Fe 4i 29 N 4i 2.06 .
6 Fe 4i 30 N 4i 5.30 .
6 Fe 4i 31 N 4i 7.22 .
6 Fe 4i 32 N 4i 4.65 .
6 Fe 4i 33 N 4i 8.30 .
6 Fe 4i 34 N 4i 5.56 .
6 Fe 4i 35 N 4i 6.07 .
6 Fe 4i 36 N 4i 7.31 .
6 Fe 4i 37 N 4i 6.73 .
6 Fe 4i 38 N 4i 4.13 .
7 Fe 4i 8 Fe 4i 6.07 .
7 Fe 4i 9 Fe 4i 3.24 .
7 Fe 4i 10 Fe 4i 3.53 .
7 Fe 4i 11 Fe 4i 4.60 .
7 Fe 4i 12 Fe 4i 6.78 .
7 Fe 4i 13 Fe 4i 2.60 .
7 Fe 4i 14 Fe 4i 7.15 .
7 Fe 4i 15 Fe 4i 7.08 .
7 Fe 4i 16 Fe 4i 4.05 .
7 Fe 4i 17 Fe 4i 8.73 .
7 Fe 4i 18 Fe 4i 2.84 .
7 Fe 4i 19 Fe 4i 6.25 .
7 Fe 4i 20 Fe 4i 5.72 .
7 Fe 4i 21 Cu 2d 7.00 .
7 Fe 4i 22 Cu 2d 2.75 .
7 Fe 4i 23 N 4i 5.21 .
7 Fe 4i 24 N 4i 2.02 .
7 Fe 4i 25 N 4i 4.70 .
7 Fe 4i 26 N 4i 3.29 .
7 Fe 4i 27 N 4i 2.92 .
7 Fe 4i 28 N 4i 3.68 .
7 Fe 4i 29 N 4i 6.80 .
7 Fe 4i 30 N 4i 1.98 .
7 Fe 4i 31 N 4i 3.96 .
7 Fe 4i 32 N 4i 8.02 .
7 Fe 4i 33 N 4i 4.26 .
7 Fe 4i 34 N 4i 7.02 .
7 Fe 4i 35 N 4i 6.18 .
7 Fe 4i 36 N 4i 5.72 .
7 Fe 4i 37 N 4i 1.99 .
7 Fe 4i 38 N 4i 7.65 .
8 Fe 4i 9 Fe 4i 3.53 .
8 Fe 4i 10 Fe 4i 3.24 .
8 Fe 4i 11 Fe 4i 6.78 .
8 Fe 4i 12 Fe 4i 4.60 .
8 Fe 4i 13 Fe 4i 7.15 .
8 Fe 4i 14 Fe 4i 2.60 .
8 Fe 4i 15 Fe 4i 4.05 .
8 Fe 4i 16 Fe 4i 7.08 .
8 Fe 4i 17 Fe 4i 2.84 .
8 Fe 4i 18 Fe 4i 8.73 .
8 Fe 4i 19 Fe 4i 5.72 .
8 Fe 4i 20 Fe 4i 6.25 .
8 Fe 4i 21 Cu 2d 2.75 .
8 Fe 4i 22 Cu 2d 7.00 .
8 Fe 4i 23 N 4i 2.02 .
8 Fe 4i 24 N 4i 5.21 .
8 Fe 4i 25 N 4i 3.29 .
8 Fe 4i 26 N 4i 4.70 .
8 Fe 4i 27 N 4i 3.68 .
8 Fe 4i 28 N 4i 2.92 .
8 Fe 4i 29 N 4i 1.98 .
8 Fe 4i 30 N 4i 6.80 .
8 Fe 4i 31 N 4i 8.02 .
8 Fe 4i 32 N 4i 3.96 .
8 Fe 4i 33 N 4i 7.02 .
8 Fe 4i 34 N 4i 4.26 .
8 Fe 4i 35 N 4i 5.72 .
8 Fe 4i 36 N 4i 6.18 .
8 Fe 4i 37 N 4i 7.65 .
8 Fe 4i 38 N 4i 1.99 .
9 Fe 4i 10 Fe 4i 3.02 .
9 Fe 4i 11 Fe 4i 6.48 .
9 Fe 4i 12 Fe 4i 7.95 .
9 Fe 4i 13 Fe 4i 3.68 .
9 Fe 4i 14 Fe 4i 5.52 .
9 Fe 4i 15 Fe 4i 7.43 .
9 Fe 4i 16 Fe 4i 6.00 .
9 Fe 4i 17 Fe 4i 6.25 .
9 Fe 4i 18 Fe 4i 5.72 .
9 Fe 4i 19 Fe 4i 8.73 .
9 Fe 4i 20 Fe 4i 6.49 .
9 Fe 4i 21 Cu 2d 5.35 .
9 Fe 4i 22 Cu 2d 3.75 .
9 Fe 4i 23 N 4i 3.69 .
9 Fe 4i 24 N 4i 1.93 .
9 Fe 4i 25 N 4i 4.10 .
9 Fe 4i 26 N 4i 1.93 .
9 Fe 4i 27 N 4i 1.92 .
9 Fe 4i 28 N 4i 2.12 .
9 Fe 4i 29 N 4i 4.68 .
9 Fe 4i 30 N 4i 3.99 .
9 Fe 4i 31 N 4i 5.44 .
9 Fe 4i 32 N 4i 7.05 .
9 Fe 4i 33 N 4i 5.51 .
9 Fe 4i 34 N 4i 7.46 .
9 Fe 4i 35 N 4i 8.17 .
9 Fe 4i 36 N 4i 7.11 .
9 Fe 4i 37 N 4i 4.37 .
9 Fe 4i 38 N 4i 5.43 .
10 Fe 4i 11 Fe 4i 7.95 .
10 Fe 4i 12 Fe 4i 6.48 .
10 Fe 4i 13 Fe 4i 5.52 .
10 Fe 4i 14 Fe 4i 3.68 .
10 Fe 4i 15 Fe 4i 6.00 .
10 Fe 4i 16 Fe 4i 7.43 .
10 Fe 4i 17 Fe 4i 5.72 .
10 Fe 4i 18 Fe 4i 6.25 .
10 Fe 4i 19 Fe 4i 6.49 .
10 Fe 4i 20 Fe 4i 8.73 .
10 Fe 4i 21 Cu 2d 3.75 .
10 Fe 4i 22 Cu 2d 5.35 .
10 Fe 4i 23 N 4i 1.93 .
10 Fe 4i 24 N 4i 3.69 .
10 Fe 4i 25 N 4i 1.93 .
10 Fe 4i 26 N 4i 4.10 .
10 Fe 4i 27 N 4i 2.12 .
10 Fe 4i 28 N 4i 1.92 .
10 Fe 4i 29 N 4i 3.99 .
10 Fe 4i 30 N 4i 4.68 .
10 Fe 4i 31 N 4i 7.05 .
10 Fe 4i 32 N 4i 5.44 .
10 Fe 4i 33 N 4i 7.46 .
10 Fe 4i 34 N 4i 5.51 .
10 Fe 4i 35 N 4i 7.11 .
10 Fe 4i 36 N 4i 8.17 .
10 Fe 4i 37 N 4i 5.43 .
10 Fe 4i 38 N 4i 4.37 .
11 Fe 4i 12 Fe 4i 3.92 .
11 Fe 4i 13 Fe 4i 2.82 .
11 Fe 4i 14 Fe 4i 5.35 .
11 Fe 4i 15 Fe 4i 2.74 .
11 Fe 4i 16 Fe 4i 2.69 .
11 Fe 4i 17 Fe 4i 4.69 .
11 Fe 4i 18 Fe 4i 2.57 .
11 Fe 4i 19 Fe 4i 2.84 .
11 Fe 4i 20 Fe 4i 2.59 .
11 Fe 4i 21 Cu 2d 5.14 .
11 Fe 4i 22 Cu 2d 4.48 .
11 Fe 4i 23 N 4i 7.24 .
11 Fe 4i 24 N 4i 4.69 .
11 Fe 4i 25 N 4i 7.78 .
11 Fe 4i 26 N 4i 5.57 .
11 Fe 4i 27 N 4i 7.09 .
11 Fe 4i 28 N 4i 7.35 .
11 Fe 4i 29 N 4i 6.06 .
11 Fe 4i 30 N 4i 4.18 .
11 Fe 4i 31 N 4i 1.81 .
11 Fe 4i 32 N 4i 4.44 .
11 Fe 4i 33 N 4i 1.85 .
11 Fe 4i 34 N 4i 3.51 .
11 Fe 4i 35 N 4i 1.79 .
11 Fe 4i 36 N 4i 3.26 .
11 Fe 4i 37 N 4i 3.17 .
11 Fe 4i 38 N 4i 4.79 .
12 Fe 4i 13 Fe 4i 5.35 .
12 Fe 4i 14 Fe 4i 2.82 .
12 Fe 4i 15 Fe 4i 2.69 .
12 Fe 4i 16 Fe 4i 2.74 .
12 Fe 4i 17 Fe 4i 2.57 .
12 Fe 4i 18 Fe 4i 4.69 .
12 Fe 4i 19 Fe 4i 2.59 .
12 Fe 4i 20 Fe 4i 2.84 .
12 Fe 4i 21 Cu 2d 4.48 .
12 Fe 4i 22 Cu 2d 5.14 .
12 Fe 4i 23 N 4i 4.69 .
12 Fe 4i 24 N 4i 7.24 .
12 Fe 4i 25 N 4i 5.57 .
12 Fe 4i 26 N 4i 7.78 .
12 Fe 4i 27 N 4i 7.35 .
12 Fe 4i 28 N 4i 7.09 .
12 Fe 4i 29 N 4i 4.18 .
12 Fe 4i 30 N 4i 6.06 .
12 Fe 4i 31 N 4i 4.44 .
12 Fe 4i 32 N 4i 1.81 .
12 Fe 4i 33 N 4i 3.51 .
12 Fe 4i 34 N 4i 1.85 .
12 Fe 4i 35 N 4i 3.26 .
12 Fe 4i 36 N 4i 1.79 .
12 Fe 4i 37 N 4i 4.79 .
12 Fe 4i 38 N 4i 3.17 .
13 Fe 4i 14 Fe 4i 7.60 .
13 Fe 4i 15 Fe 4i 5.22 .
13 Fe 4i 16 Fe 4i 2.95 .
13 Fe 4i 17 Fe 4i 6.74 .
13 Fe 4i 18 Fe 4i 2.87 .
13 Fe 4i 19 Fe 4i 5.29 .
13 Fe 4i 20 Fe 4i 3.65 .
13 Fe 4i 21 Cu 2d 7.82 .
13 Fe 4i 22 Cu 2d 2.54 .
13 Fe 4i 23 N 4i 6.94 .
13 Fe 4i 24 N 4i 2.02 .
13 Fe 4i 25 N 4i 6.75 .
13 Fe 4i 26 N 4i 3.83 .
13 Fe 4i 27 N 4i 4.45 .
13 Fe 4i 28 N 4i 4.82 .
13 Fe 4i 29 N 4i 8.32 .
13 Fe 4i 30 N 4i 3.34 .
13 Fe 4i 31 N 4i 2.90 .
13 Fe 4i 32 N 4i 6.87 .
13 Fe 4i 33 N 4i 2.05 .
13 Fe 4i 34 N 4i 5.72 .
13 Fe 4i 35 N 4i 4.61 .
13 Fe 4i 36 N 4i 4.38 .
13 Fe 4i 37 N 4i 1.90 .
13 Fe 4i 38 N 4i 7.11 .
14 Fe 4i 15 Fe 4i 2.95 .
14 Fe 4i 16 Fe 4i 5.22 .
14 Fe 4i 17 Fe 4i 2.87 .
14 Fe 4i 18 Fe 4i 6.74 .
14 Fe 4i 19 Fe 4i 3.65 .
14 Fe 4i 20 Fe 4i 5.29 .
14 Fe 4i 21 Cu 2d 2.54 .
14 Fe 4i 22 Cu 2d 7.82 .
14 Fe 4i 23 N 4i 2.02 .
14 Fe 4i 24 N 4i 6.94 .
14 Fe 4i 25 N 4i 3.83 .
14 Fe 4i 26 N 4i 6.75 .
14 Fe 4i 27 N 4i 4.82 .
14 Fe 4i 28 N 4i 4.45 .
14 Fe 4i 29 N 4i 3.34 .
14 Fe 4i 30 N 4i 8.32 .
14 Fe 4i 31 N 4i 6.87 .
14 Fe 4i 32 N 4i 2.90 .
14 Fe 4i 33 N 4i 5.72 .
14 Fe 4i 34 N 4i 2.05 .
14 Fe 4i 35 N 4i 4.38 .
14 Fe 4i 36 N 4i 4.61 .
14 Fe 4i 37 N 4i 7.11 .
14 Fe 4i 38 N 4i 1.90 .
15 Fe 4i 16 Fe 4i 3.75 .
15 Fe 4i 17 Fe 4i 2.88 .
15 Fe 4i 18 Fe 4i 4.86 .
15 Fe 4i 19 Fe 4i 2.56 .
15 Fe 4i 20 Fe 4i 3.60 .
15 Fe 4i 21 Cu 2d 2.68 .
15 Fe 4i 22 Cu 2d 6.22 .
15 Fe 4i 23 N 4i 4.65 .
15 Fe 4i 24 N 4i 7.22 .
15 Fe 4i 25 N 4i 5.56 .
15 Fe 4i 26 N 4i 8.30 .
15 Fe 4i 27 N 4i 7.31 .
15 Fe 4i 28 N 4i 6.07 .
15 Fe 4i 29 N 4i 4.13 .
15 Fe 4i 30 N 4i 6.73 .
15 Fe 4i 31 N 4i 4.37 .
15 Fe 4i 32 N 4i 3.47 .
15 Fe 4i 33 N 4i 3.39 .
15 Fe 4i 34 N 4i 1.90 .
15 Fe 4i 35 N 4i 1.92 .
15 Fe 4i 36 N 4i 3.86 .
15 Fe 4i 37 N 4i 5.30 .
15 Fe 4i 38 N 4i 2.06 .
16 Fe 4i 17 Fe 4i 4.86 .
16 Fe 4i 18 Fe 4i 2.88 .
16 Fe 4i 19 Fe 4i 3.60 .
16 Fe 4i 20 Fe 4i 2.56 .
16 Fe 4i 21 Cu 2d 6.22 .
16 Fe 4i 22 Cu 2d 2.68 .
16 Fe 4i 23 N 4i 7.22 .
16 Fe 4i 24 N 4i 4.65 .
16 Fe 4i 25 N 4i 8.30 .
16 Fe 4i 26 N 4i 5.56 .
16 Fe 4i 27 N 4i 6.07 .
16 Fe 4i 28 N 4i 7.31 .
16 Fe 4i 29 N 4i 6.73 .
16 Fe 4i 30 N 4i 4.13 .
16 Fe 4i 31 N 4i 3.47 .
16 Fe 4i 32 N 4i 4.37 .
16 Fe 4i 33 N 4i 1.90 .
16 Fe 4i 34 N 4i 3.39 .
16 Fe 4i 35 N 4i 3.86 .
16 Fe 4i 36 N 4i 1.92 .
16 Fe 4i 37 N 4i 2.06 .
16 Fe 4i 38 N 4i 5.30 .
17 Fe 4i 18 Fe 4i 6.07 .
17 Fe 4i 19 Fe 4i 3.24 .
17 Fe 4i 20 Fe 4i 3.53 .
17 Fe 4i 21 Cu 2d 2.75 .
17 Fe 4i 22 Cu 2d 7.00 .
17 Fe 4i 23 N 4i 3.96 .
17 Fe 4i 24 N 4i 8.02 .
17 Fe 4i 25 N 4i 4.26 .
17 Fe 4i 26 N 4i 7.02 .
17 Fe 4i 27 N 4i 6.18 .
17 Fe 4i 28 N 4i 5.72 .
17 Fe 4i 29 N 4i 1.99 .
17 Fe 4i 30 N 4i 7.65 .
17 Fe 4i 31 N 4i 5.21 .
17 Fe 4i 32 N 4i 2.02 .
17 Fe 4i 33 N 4i 4.70 .
17 Fe 4i 34 N 4i 3.29 .
17 Fe 4i 35 N 4i 2.92 .
17 Fe 4i 36 N 4i 3.68 .
17 Fe 4i 37 N 4i 6.80 .
17 Fe 4i 38 N 4i 1.98 .
18 Fe 4i 19 Fe 4i 3.53 .
18 Fe 4i 20 Fe 4i 3.24 .
18 Fe 4i 21 Cu 2d 7.00 .
18 Fe 4i 22 Cu 2d 2.75 .
18 Fe 4i 23 N 4i 8.02 .
18 Fe 4i 24 N 4i 3.96 .
18 Fe 4i 25 N 4i 7.02 .
18 Fe 4i 26 N 4i 4.26 .
18 Fe 4i 27 N 4i 5.72 .
18 Fe 4i 28 N 4i 6.18 .
18 Fe 4i 29 N 4i 7.65 .
18 Fe 4i 30 N 4i 1.99 .
18 Fe 4i 31 N 4i 2.02 .
18 Fe 4i 32 N 4i 5.21 .
18 Fe 4i 33 N 4i 3.29 .
18 Fe 4i 34 N 4i 4.70 .
18 Fe 4i 35 N 4i 3.68 .
18 Fe 4i 36 N 4i 2.92 .
18 Fe 4i 37 N 4i 1.98 .
18 Fe 4i 38 N 4i 6.80 .
19 Fe 4i 20 Fe 4i 3.02 .
19 Fe 4i 21 Cu 2d 3.75 .
19 Fe 4i 22 Cu 2d 5.35 .
19 Fe 4i 23 N 4i 5.44 .
19 Fe 4i 24 N 4i 7.05 .
19 Fe 4i 25 N 4i 5.51 .
19 Fe 4i 26 N 4i 7.46 .
19 Fe 4i 27 N 4i 8.17 .
19 Fe 4i 28 N 4i 7.11 .
19 Fe 4i 29 N 4i 4.37 .
19 Fe 4i 30 N 4i 5.43 .
19 Fe 4i 31 N 4i 3.69 .
19 Fe 4i 32 N 4i 1.93 .
19 Fe 4i 33 N 4i 4.10 .
19 Fe 4i 34 N 4i 1.93 .
19 Fe 4i 35 N 4i 1.92 .
19 Fe 4i 36 N 4i 2.12 .
19 Fe 4i 37 N 4i 4.68 .
19 Fe 4i 38 N 4i 3.99 .
20 Fe 4i 21 Cu 2d 5.35 .
20 Fe 4i 22 Cu 2d 3.75 .
20 Fe 4i 23 N 4i 7.05 .
20 Fe 4i 24 N 4i 5.44 .
20 Fe 4i 25 N 4i 7.46 .
20 Fe 4i 26 N 4i 5.51 .
20 Fe 4i 27 N 4i 7.11 .
20 Fe 4i 28 N 4i 8.17 .
20 Fe 4i 29 N 4i 5.43 .
20 Fe 4i 30 N 4i 4.37 .
20 Fe 4i 31 N 4i 1.93 .
20 Fe 4i 32 N 4i 3.69 .
20 Fe 4i 33 N 4i 1.93 .
20 Fe 4i 34 N 4i 4.10 .
20 Fe 4i 35 N 4i 2.12 .
20 Fe 4i 36 N 4i 1.92 .
20 Fe 4i 37 N 4i 3.99 .
20 Fe 4i 38 N 4i 4.68 .
21 Cu 2d 22 Cu 2d 8.73 .
21 Cu 2d 23 N 4i 3.11 .
21 Cu 2d 24 N 4i 6.42 .
21 Cu 2d 25 N 4i 3.17 .
21 Cu 2d 26 N 4i 6.07 .
21 Cu 2d 27 N 4i 5.35 .
21 Cu 2d 28 N 4i 3.61 .
21 Cu 2d 29 N 4i 1.86 .
21 Cu 2d 30 N 4i 7.79 .
21 Cu 2d 31 N 4i 6.42 .
21 Cu 2d 32 N 4i 3.11 .
21 Cu 2d 33 N 4i 6.07 .
21 Cu 2d 34 N 4i 3.17 .
21 Cu 2d 35 N 4i 3.61 .
21 Cu 2d 36 N 4i 5.35 .
21 Cu 2d 37 N 4i 7.79 .
21 Cu 2d 38 N 4i 1.86 .
22 Cu 2d 23 N 4i 6.42 .
22 Cu 2d 24 N 4i 3.11 .
22 Cu 2d 25 N 4i 6.07 .
22 Cu 2d 26 N 4i 3.17 .
22 Cu 2d 27 N 4i 3.61 .
22 Cu 2d 28 N 4i 5.35 .
22 Cu 2d 29 N 4i 7.79 .
22 Cu 2d 30 N 4i 1.86 .
22 Cu 2d 31 N 4i 3.11 .
22 Cu 2d 32 N 4i 6.42 .
22 Cu 2d 33 N 4i 3.17 .
22 Cu 2d 34 N 4i 6.07 .
22 Cu 2d 35 N 4i 5.35 .
22 Cu 2d 36 N 4i 3.61 .
22 Cu 2d 37 N 4i 1.86 .
22 Cu 2d 38 N 4i 7.79 .
23 N 4i 24 N 4i 5.06 .
23 N 4i 25 N 4i 2.98 .
23 N 4i 26 N 4i 4.97 .
23 N 4i 27 N 4i 2.81 .
23 N 4i 28 N 4i 2.92 .
23 N 4i 29 N 4i 3.30 .
23 N 4i 30 N 4i 6.42 .
23 N 4i 31 N 4i 8.73 .
23 N 4i 32 N 4i 4.16 .
23 N 4i 33 N 4i 7.64 .
23 N 4i 34 N 4i 4.04 .
23 N 4i 35 N 4i 6.08 .
23 N 4i 36 N 4i 6.43 .
23 N 4i 37 N 4i 6.94 .
23 N 4i 38 N 4i 2.95 .
24 N 4i 25 N 4i 4.97 .
24 N 4i 26 N 4i 2.98 .
24 N 4i 27 N 4i 2.92 .
24 N 4i 28 N 4i 2.81 .
24 N 4i 29 N 4i 6.42 .
24 N 4i 30 N 4i 3.30 .
24 N 4i 31 N 4i 4.16 .
24 N 4i 32 N 4i 8.73 .
24 N 4i 33 N 4i 4.04 .
24 N 4i 34 N 4i 7.64 .
24 N 4i 35 N 4i 6.43 .
24 N 4i 36 N 4i 6.08 .
24 N 4i 37 N 4i 2.95 .
24 N 4i 38 N 4i 6.94 .
25 N 4i 26 N 4i 4.01 .
25 N 4i 27 N 4i 3.39 .
25 N 4i 28 N 4i 2.84 .
25 N 4i 29 N 4i 2.63 .
25 N 4i 30 N 4i 5.14 .
25 N 4i 31 N 4i 7.64 .
25 N 4i 32 N 4i 4.04 .
25 N 4i 33 N 4i 8.73 .
25 N 4i 34 N 4i 5.10 .
25 N 4i 35 N 4i 6.18 .
25 N 4i 36 N 4i 6.85 .
25 N 4i 37 N 4i 6.69 .
25 N 4i 38 N 4i 4.49 .
26 N 4i 27 N 4i 2.84 .
26 N 4i 28 N 4i 3.39 .
26 N 4i 29 N 4i 5.14 .
26 N 4i 30 N 4i 2.63 .
26 N 4i 31 N 4i 4.04 .
26 N 4i 32 N 4i 7.64 .
26 N 4i 33 N 4i 5.10 .
26 N 4i 34 N 4i 8.73 .
26 N 4i 35 N 4i 6.85 .
26 N 4i 36 N 4i 6.18 .
26 N 4i 37 N 4i 4.49 .
26 N 4i 38 N 4i 6.69 .
27 N 4i 28 N 4i 2.69 .
27 N 4i 29 N 4i 4.73 .
27 N 4i 30 N 4i 3.81 .
27 N 4i 31 N 4i 6.08 .
27 N 4i 32 N 4i 6.43 .
27 N 4i 33 N 4i 6.18 .
27 N 4i 34 N 4i 6.85 .
27 N 4i 35 N 4i 8.73 .
27 N 4i 36 N 4i 7.23 .
27 N 4i 37 N 4i 4.31 .
27 N 4i 38 N 4i 5.40 .
28 N 4i 29 N 4i 3.81 .
28 N 4i 30 N 4i 4.73 .
28 N 4i 31 N 4i 6.43 .
28 N 4i 32 N 4i 6.08 .
28 N 4i 33 N 4i 6.85 .
28 N 4i 34 N 4i 6.18 .
28 N 4i 35 N 4i 7.23 .
28 N 4i 36 N 4i 8.73 .
28 N 4i 37 N 4i 5.40 .
28 N 4i 38 N 4i 4.31 .
29 N 4i 30 N 4i 7.12 .
29 N 4i 31 N 4i 6.94 .
29 N 4i 32 N 4i 2.95 .
29 N 4i 33 N 4i 6.69 .
29 N 4i 34 N 4i 4.49 .
29 N 4i 35 N 4i 4.31 .
29 N 4i 36 N 4i 5.40 .
29 N 4i 37 N 4i 8.73 .
29 N 4i 38 N 4i 2.76 .
30 N 4i 31 N 4i 2.95 .
30 N 4i 32 N 4i 6.94 .
30 N 4i 33 N 4i 4.49 .
30 N 4i 34 N 4i 6.69 .
30 N 4i 35 N 4i 5.40 .
30 N 4i 36 N 4i 4.31 .
30 N 4i 37 N 4i 2.76 .
30 N 4i 38 N 4i 8.73 .
31 N 4i 32 N 4i 5.06 .
31 N 4i 33 N 4i 2.98 .
31 N 4i 34 N 4i 4.97 .
31 N 4i 35 N 4i 2.81 .
31 N 4i 36 N 4i 2.92 .
31 N 4i 37 N 4i 3.30 .
31 N 4i 38 N 4i 6.42 .
32 N 4i 33 N 4i 4.97 .
32 N 4i 34 N 4i 2.98 .
32 N 4i 35 N 4i 2.92 .
32 N 4i 36 N 4i 2.81 .
32 N 4i 37 N 4i 6.42 .
32 N 4i 38 N 4i 3.30 .
33 N 4i 34 N 4i 4.01 .
33 N 4i 35 N 4i 3.39 .
33 N 4i 36 N 4i 2.84 .
33 N 4i 37 N 4i 2.63 .
33 N 4i 38 N 4i 5.14 .
34 N 4i 35 N 4i 2.84 .
34 N 4i 36 N 4i 3.39 .
34 N 4i 37 N 4i 5.14 .
34 N 4i 38 N 4i 2.63 .
35 N 4i 36 N 4i 2.69 .
35 N 4i 37 N 4i 4.73 .
35 N 4i 38 N 4i 3.81 .
36 N 4i 37 N 4i 3.81 .
36 N 4i 38 N 4i 4.73 .
37 N 4i 38 N 4i 7.12 .
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-1246140
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