Material:

Fe4CN4

ID:

MMD-2300

Explore database:

Compounds with the same formula: Fe4CN4 (1 entry found)
Compounds with the same elements: Fe-C-N (6 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

62

Hermann-Mauguin

Pnma

Hall

-P 2ac 2n

Point group

mmm

Structure data:

Normalized formula

Fe4CN4

The number of formula units per unit cell

4

The total number of atoms per unit cell

36

The number of inequivalent sites per unit cell

9

Structure search

MP

Lattice parameters:

a (Å)

9.9830

b (Å)

2.7085

c (Å)

11.3340

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

306.457

Density (g/cm3)

6.316

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

204.3 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: Fe4CN4

1 entry found

Compounds with the same elements: Fe-C-N

6 entries found

Binary compounds in Fe-C system

19 entries found

Binary compounds in Fe-N system

38 entries found

Binary compounds in C-N system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

20.00 μB/cell

Averaged magnetic moment

0.56 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 Fe 4c 0.250000 0.114365 0.138823 0.20 . .
2 Fe 4c 0.250000 0.614365 0.361177 0.20 . .
3 Fe 4c 0.750000 0.885635 0.861177 0.20 . .
4 Fe 4c 0.750000 0.385635 0.638823 0.20 . .
5 Fe 4c 0.250000 0.883364 0.072851 1.88 . .
6 Fe 4c 0.250000 0.383364 0.427149 1.88 . .
7 Fe 4c 0.750000 0.116636 0.927149 1.88 . .
8 Fe 4c 0.750000 0.616636 0.572851 1.88 . .
9 Fe 4c 0.250000 0.437317 0.850740 1.09 . .
10 Fe 4c 0.250000 0.937317 0.649260 1.09 . .
11 Fe 4c 0.750000 0.562683 0.149260 1.09 . .
12 Fe 4c 0.750000 0.062683 0.350740 1.09 . .
13 Fe 4c 0.250000 0.182601 0.732076 1.35 . .
14 Fe 4c 0.250000 0.682601 0.767924 1.35 . .
15 Fe 4c 0.750000 0.817399 0.267924 1.35 . .
16 Fe 4c 0.750000 0.317399 0.232076 1.35 . .
17 C 4c 0.250000 0.360823 0.004573 -0.00 . .
18 C 4c 0.250000 0.860823 0.495427 -0.00 . .
19 C 4c 0.750000 0.639177 0.995427 -0.00 . .
20 C 4c 0.750000 0.139177 0.504573 -0.00 . .
21 N 4c 0.250000 0.696985 0.215139 0.00 . .
22 N 4c 0.250000 0.196985 0.284861 0.00 . .
23 N 4c 0.750000 0.303015 0.784861 0.00 . .
24 N 4c 0.750000 0.803015 0.715139 0.00 . .
25 N 4c 0.250000 0.021095 0.830294 0.02 . .
26 N 4c 0.250000 0.521095 0.669706 0.02 . .
27 N 4c 0.750000 0.978905 0.169706 0.02 . .
28 N 4c 0.750000 0.478905 0.330294 0.02 . .
29 N 4c 0.250000 0.225638 0.006314 -0.00 . .
30 N 4c 0.250000 0.725638 0.493686 -0.00 . .
31 N 4c 0.750000 0.774362 0.993686 -0.00 . .
32 N 4c 0.750000 0.274362 0.506314 -0.00 . .
33 N 4c 0.250000 0.424359 0.111866 0.02 . .
34 N 4c 0.250000 0.924359 0.388134 0.02 . .
35 N 4c 0.750000 0.575641 0.888134 0.02 . .
36 N 4c 0.750000 0.075641 0.611866 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 Fe 4c 2 Fe 4c 2.86 .
1 Fe 4c 3 Fe 4c 5.93 .
1 Fe 4c 4 Fe 4c 7.59 .
1 Fe 4c 5 Fe 4c 0.97 .
1 Fe 4c 6 Fe 4c 3.35 .
1 Fe 4c 7 Fe 4c 5.54 .
1 Fe 4c 8 Fe 4c 7.14 .
1 Fe 4c 9 Fe 4c 3.38 .
1 Fe 4c 10 Fe 4c 5.57 .
1 Fe 4c 11 Fe 4c 5.14 .
1 Fe 4c 12 Fe 4c 5.54 .
1 Fe 4c 13 Fe 4c 4.61 .
1 Fe 4c 14 Fe 4c 4.36 .
1 Fe 4c 15 Fe 4c 5.26 .
1 Fe 4c 16 Fe 4c 5.13 .
1 Fe 4c 17 C 4c 1.66 .
1 Fe 4c 18 C 4c 4.10 .
1 Fe 4c 19 C 4c 5.40 .
1 Fe 4c 20 C 4c 6.49 .
1 Fe 4c 21 N 4c 1.42 .
1 Fe 4c 22 N 4c 1.67 .
1 Fe 4c 23 N 4c 6.42 .
1 Fe 4c 24 N 4c 6.98 .
1 Fe 4c 25 N 4c 3.51 .
1 Fe 4c 26 N 4c 5.43 .
1 Fe 4c 27 N 4c 5.02 .
1 Fe 4c 28 N 4c 5.53 .
1 Fe 4c 29 N 4c 1.53 .
1 Fe 4c 30 N 4c 4.16 .
1 Fe 4c 31 N 4c 5.34 .
1 Fe 4c 32 N 4c 6.52 .
1 Fe 4c 33 N 4c 0.89 .
1 Fe 4c 34 N 4c 2.87 .
1 Fe 4c 35 N 4c 5.88 .
1 Fe 4c 36 N 4c 7.33 .
2 Fe 4c 3 Fe 4c 7.59 .
2 Fe 4c 4 Fe 4c 5.93 .
2 Fe 4c 5 Fe 4c 3.35 .
2 Fe 4c 6 Fe 4c 0.97 .
2 Fe 4c 7 Fe 4c 7.14 .
2 Fe 4c 8 Fe 4c 5.54 .
2 Fe 4c 9 Fe 4c 5.57 .
2 Fe 4c 10 Fe 4c 3.38 .
2 Fe 4c 11 Fe 4c 5.54 .
2 Fe 4c 12 Fe 4c 5.14 .
2 Fe 4c 13 Fe 4c 4.36 .
2 Fe 4c 14 Fe 4c 4.61 .
2 Fe 4c 15 Fe 4c 5.13 .
2 Fe 4c 16 Fe 4c 5.26 .
2 Fe 4c 17 C 4c 4.10 .
2 Fe 4c 18 C 4c 1.66 .
2 Fe 4c 19 C 4c 6.49 .
2 Fe 4c 20 C 4c 5.40 .
2 Fe 4c 21 N 4c 1.67 .
2 Fe 4c 22 N 4c 1.42 .
2 Fe 4c 23 N 4c 6.98 .
2 Fe 4c 24 N 4c 6.42 .
2 Fe 4c 25 N 4c 5.43 .
2 Fe 4c 26 N 4c 3.51 .
2 Fe 4c 27 N 4c 5.53 .
2 Fe 4c 28 N 4c 5.02 .
2 Fe 4c 29 N 4c 4.16 .
2 Fe 4c 30 N 4c 1.53 .
2 Fe 4c 31 N 4c 6.52 .
2 Fe 4c 32 N 4c 5.34 .
2 Fe 4c 33 N 4c 2.87 .
2 Fe 4c 34 N 4c 0.89 .
2 Fe 4c 35 N 4c 7.33 .
2 Fe 4c 36 N 4c 5.88 .
3 Fe 4c 4 Fe 4c 2.86 .
3 Fe 4c 5 Fe 4c 5.54 .
3 Fe 4c 6 Fe 4c 7.14 .
3 Fe 4c 7 Fe 4c 0.97 .
3 Fe 4c 8 Fe 4c 3.35 .
3 Fe 4c 9 Fe 4c 5.14 .
3 Fe 4c 10 Fe 4c 5.54 .
3 Fe 4c 11 Fe 4c 3.38 .
3 Fe 4c 12 Fe 4c 5.57 .
3 Fe 4c 13 Fe 4c 5.26 .
3 Fe 4c 14 Fe 4c 5.13 .
3 Fe 4c 15 Fe 4c 4.61 .
3 Fe 4c 16 Fe 4c 4.36 .
3 Fe 4c 17 C 4c 5.40 .
3 Fe 4c 18 C 4c 6.49 .
3 Fe 4c 19 C 4c 1.66 .
3 Fe 4c 20 C 4c 4.10 .
3 Fe 4c 21 N 4c 6.42 .
3 Fe 4c 22 N 4c 6.98 .
3 Fe 4c 23 N 4c 1.42 .
3 Fe 4c 24 N 4c 1.67 .
3 Fe 4c 25 N 4c 5.02 .
3 Fe 4c 26 N 4c 5.53 .
3 Fe 4c 27 N 4c 3.51 .
3 Fe 4c 28 N 4c 5.43 .
3 Fe 4c 29 N 4c 5.34 .
3 Fe 4c 30 N 4c 6.52 .
3 Fe 4c 31 N 4c 1.53 .
3 Fe 4c 32 N 4c 4.16 .
3 Fe 4c 33 N 4c 5.88 .
3 Fe 4c 34 N 4c 7.33 .
3 Fe 4c 35 N 4c 0.89 .
3 Fe 4c 36 N 4c 2.87 .
4 Fe 4c 5 Fe 4c 7.14 .
4 Fe 4c 6 Fe 4c 5.54 .
4 Fe 4c 7 Fe 4c 3.35 .
4 Fe 4c 8 Fe 4c 0.97 .
4 Fe 4c 9 Fe 4c 5.54 .
4 Fe 4c 10 Fe 4c 5.14 .
4 Fe 4c 11 Fe 4c 5.57 .
4 Fe 4c 12 Fe 4c 3.38 .
4 Fe 4c 13 Fe 4c 5.13 .
4 Fe 4c 14 Fe 4c 5.26 .
4 Fe 4c 15 Fe 4c 4.36 .
4 Fe 4c 16 Fe 4c 4.61 .
4 Fe 4c 17 C 4c 6.49 .
4 Fe 4c 18 C 4c 5.40 .
4 Fe 4c 19 C 4c 4.10 .
4 Fe 4c 20 C 4c 1.66 .
4 Fe 4c 21 N 4c 6.98 .
4 Fe 4c 22 N 4c 6.42 .
4 Fe 4c 23 N 4c 1.67 .
4 Fe 4c 24 N 4c 1.42 .
4 Fe 4c 25 N 4c 5.53 .
4 Fe 4c 26 N 4c 5.02 .
4 Fe 4c 27 N 4c 5.43 .
4 Fe 4c 28 N 4c 3.51 .
4 Fe 4c 29 N 4c 6.52 .
4 Fe 4c 30 N 4c 5.34 .
4 Fe 4c 31 N 4c 4.16 .
4 Fe 4c 32 N 4c 1.53 .
4 Fe 4c 33 N 4c 7.33 .
4 Fe 4c 34 N 4c 5.88 .
4 Fe 4c 35 N 4c 2.87 .
4 Fe 4c 36 N 4c 0.89 .
5 Fe 4c 6 Fe 4c 4.24 .
5 Fe 4c 7 Fe 4c 5.30 .
5 Fe 4c 8 Fe 4c 7.59 .
5 Fe 4c 9 Fe 4c 2.79 .
5 Fe 4c 10 Fe 4c 4.80 .
5 Fe 4c 11 Fe 4c 5.14 .
5 Fe 4c 12 Fe 4c 5.92 .
5 Fe 4c 13 Fe 4c 3.95 .
5 Fe 4c 14 Fe 4c 3.50 .
5 Fe 4c 15 Fe 4c 5.46 .
5 Fe 4c 16 Fe 4c 5.44 .
5 Fe 4c 17 C 4c 1.51 .
5 Fe 4c 18 C 4c 4.79 .
5 Fe 4c 19 C 4c 5.11 .
5 Fe 4c 20 C 4c 7.02 .
5 Fe 4c 21 N 4c 1.69 .
5 Fe 4c 22 N 4c 2.55 .
5 Fe 4c 23 N 4c 6.07 .
5 Fe 4c 24 N 4c 6.43 .
5 Fe 4c 25 N 4c 2.77 .
5 Fe 4c 26 N 4c 4.67 .
5 Fe 4c 27 N 4c 5.12 .
5 Fe 4c 28 N 4c 5.88 .
5 Fe 4c 29 N 4c 1.20 .
5 Fe 4c 30 N 4c 4.79 .
5 Fe 4c 31 N 4c 5.08 .
5 Fe 4c 32 N 4c 7.08 .
5 Fe 4c 33 N 4c 1.32 .
5 Fe 4c 34 N 4c 3.58 .
5 Fe 4c 35 N 4c 5.48 .
5 Fe 4c 36 N 4c 7.24 .
6 Fe 4c 7 Fe 4c 7.59 .
6 Fe 4c 8 Fe 4c 5.30 .
6 Fe 4c 9 Fe 4c 4.80 .
6 Fe 4c 10 Fe 4c 2.79 .
6 Fe 4c 11 Fe 4c 5.92 .
6 Fe 4c 12 Fe 4c 5.14 .
6 Fe 4c 13 Fe 4c 3.50 .
6 Fe 4c 14 Fe 4c 3.95 .
6 Fe 4c 15 Fe 4c 5.44 .
6 Fe 4c 16 Fe 4c 5.46 .
6 Fe 4c 17 C 4c 4.79 .
6 Fe 4c 18 C 4c 1.51 .
6 Fe 4c 19 C 4c 7.02 .
6 Fe 4c 20 C 4c 5.11 .
6 Fe 4c 21 N 4c 2.55 .
6 Fe 4c 22 N 4c 1.69 .
6 Fe 4c 23 N 4c 6.43 .
6 Fe 4c 24 N 4c 6.07 .
6 Fe 4c 25 N 4c 4.67 .
6 Fe 4c 26 N 4c 2.77 .
6 Fe 4c 27 N 4c 5.88 .
6 Fe 4c 28 N 4c 5.12 .
6 Fe 4c 29 N 4c 4.79 .
6 Fe 4c 30 N 4c 1.20 .
6 Fe 4c 31 N 4c 7.08 .
6 Fe 4c 32 N 4c 5.08 .
6 Fe 4c 33 N 4c 3.58 .
6 Fe 4c 34 N 4c 1.32 .
6 Fe 4c 35 N 4c 7.24 .
6 Fe 4c 36 N 4c 5.48 .
7 Fe 4c 8 Fe 4c 4.24 .
7 Fe 4c 9 Fe 4c 5.14 .
7 Fe 4c 10 Fe 4c 5.92 .
7 Fe 4c 11 Fe 4c 2.79 .
7 Fe 4c 12 Fe 4c 4.80 .
7 Fe 4c 13 Fe 4c 5.46 .
7 Fe 4c 14 Fe 4c 5.44 .
7 Fe 4c 15 Fe 4c 3.95 .
7 Fe 4c 16 Fe 4c 3.50 .
7 Fe 4c 17 C 4c 5.11 .
7 Fe 4c 18 C 4c 7.02 .
7 Fe 4c 19 C 4c 1.51 .
7 Fe 4c 20 C 4c 4.79 .
7 Fe 4c 21 N 4c 6.07 .
7 Fe 4c 22 N 4c 6.43 .
7 Fe 4c 23 N 4c 1.69 .
7 Fe 4c 24 N 4c 2.55 .
7 Fe 4c 25 N 4c 5.12 .
7 Fe 4c 26 N 4c 5.88 .
7 Fe 4c 27 N 4c 2.77 .
7 Fe 4c 28 N 4c 4.67 .
7 Fe 4c 29 N 4c 5.08 .
7 Fe 4c 30 N 4c 7.08 .
7 Fe 4c 31 N 4c 1.20 .
7 Fe 4c 32 N 4c 4.79 .
7 Fe 4c 33 N 4c 5.48 .
7 Fe 4c 34 N 4c 7.24 .
7 Fe 4c 35 N 4c 1.32 .
7 Fe 4c 36 N 4c 3.58 .
8 Fe 4c 9 Fe 4c 5.92 .
8 Fe 4c 10 Fe 4c 5.14 .
8 Fe 4c 11 Fe 4c 4.80 .
8 Fe 4c 12 Fe 4c 2.79 .
8 Fe 4c 13 Fe 4c 5.44 .
8 Fe 4c 14 Fe 4c 5.46 .
8 Fe 4c 15 Fe 4c 3.50 .
8 Fe 4c 16 Fe 4c 3.95 .
8 Fe 4c 17 C 4c 7.02 .
8 Fe 4c 18 C 4c 5.11 .
8 Fe 4c 19 C 4c 4.79 .
8 Fe 4c 20 C 4c 1.51 .
8 Fe 4c 21 N 4c 6.43 .
8 Fe 4c 22 N 4c 6.07 .
8 Fe 4c 23 N 4c 2.55 .
8 Fe 4c 24 N 4c 1.69 .
8 Fe 4c 25 N 4c 5.88 .
8 Fe 4c 26 N 4c 5.12 .
8 Fe 4c 27 N 4c 4.67 .
8 Fe 4c 28 N 4c 2.77 .
8 Fe 4c 29 N 4c 7.08 .
8 Fe 4c 30 N 4c 5.08 .
8 Fe 4c 31 N 4c 4.79 .
8 Fe 4c 32 N 4c 1.20 .
8 Fe 4c 33 N 4c 7.24 .
8 Fe 4c 34 N 4c 5.48 .
8 Fe 4c 35 N 4c 3.58 .
8 Fe 4c 36 N 4c 1.32 .
9 Fe 4c 10 Fe 4c 2.65 .
9 Fe 4c 11 Fe 4c 6.04 .
9 Fe 4c 12 Fe 4c 7.62 .
9 Fe 4c 13 Fe 4c 1.51 .
9 Fe 4c 14 Fe 4c 1.15 .
9 Fe 4c 15 Fe 4c 6.95 .
9 Fe 4c 16 Fe 4c 6.61 .
9 Fe 4c 17 C 4c 1.76 .
9 Fe 4c 18 C 4c 4.19 .
9 Fe 4c 19 C 4c 5.28 .
9 Fe 4c 20 C 4c 6.40 .
9 Fe 4c 21 N 4c 4.19 .
9 Fe 4c 22 N 4c 4.96 .
9 Fe 4c 23 N 4c 5.06 .
9 Fe 4c 24 N 4c 5.32 .
9 Fe 4c 25 N 4c 1.15 .
9 Fe 4c 26 N 4c 2.06 .
9 Fe 4c 27 N 4c 6.29 .
9 Fe 4c 28 N 4c 7.38 .
9 Fe 4c 29 N 4c 1.85 .
9 Fe 4c 30 N 4c 4.12 .
9 Fe 4c 31 N 4c 5.33 .
9 Fe 4c 32 N 4c 6.35 .
9 Fe 4c 33 N 4c 2.96 .
9 Fe 4c 34 N 4c 5.41 .
9 Fe 4c 35 N 4c 5.02 .
9 Fe 4c 36 N 4c 5.76 .
10 Fe 4c 11 Fe 4c 7.62 .
10 Fe 4c 12 Fe 4c 6.04 .
10 Fe 4c 13 Fe 4c 1.15 .
10 Fe 4c 14 Fe 4c 1.51 .
10 Fe 4c 15 Fe 4c 6.61 .
10 Fe 4c 16 Fe 4c 6.95 .
10 Fe 4c 17 C 4c 4.19 .
10 Fe 4c 18 C 4c 1.76 .
10 Fe 4c 19 C 4c 6.40 .
10 Fe 4c 20 C 4c 5.28 .
10 Fe 4c 21 N 4c 4.96 .
10 Fe 4c 22 N 4c 4.19 .
10 Fe 4c 23 N 4c 5.32 .
10 Fe 4c 24 N 4c 5.06 .
10 Fe 4c 25 N 4c 2.06 .
10 Fe 4c 26 N 4c 1.15 .
10 Fe 4c 27 N 4c 7.38 .
10 Fe 4c 28 N 4c 6.29 .
10 Fe 4c 29 N 4c 4.12 .
10 Fe 4c 30 N 4c 1.85 .
10 Fe 4c 31 N 4c 6.35 .
10 Fe 4c 32 N 4c 5.33 .
10 Fe 4c 33 N 4c 5.41 .
10 Fe 4c 34 N 4c 2.96 .
10 Fe 4c 35 N 4c 5.76 .
10 Fe 4c 36 N 4c 5.02 .
11 Fe 4c 12 Fe 4c 2.65 .
11 Fe 4c 13 Fe 4c 6.95 .
11 Fe 4c 14 Fe 4c 6.61 .
11 Fe 4c 15 Fe 4c 1.51 .
11 Fe 4c 16 Fe 4c 1.15 .
11 Fe 4c 17 C 4c 5.28 .
11 Fe 4c 18 C 4c 6.40 .
11 Fe 4c 19 C 4c 1.76 .
11 Fe 4c 20 C 4c 4.19 .
11 Fe 4c 21 N 4c 5.06 .
11 Fe 4c 22 N 4c 5.32 .
11 Fe 4c 23 N 4c 4.19 .
11 Fe 4c 24 N 4c 4.96 .
11 Fe 4c 25 N 4c 6.29 .
11 Fe 4c 26 N 4c 7.38 .
11 Fe 4c 27 N 4c 1.15 .
11 Fe 4c 28 N 4c 2.06 .
11 Fe 4c 29 N 4c 5.33 .
11 Fe 4c 30 N 4c 6.35 .
11 Fe 4c 31 N 4c 1.85 .
11 Fe 4c 32 N 4c 4.12 .
11 Fe 4c 33 N 4c 5.02 .
11 Fe 4c 34 N 4c 5.76 .
11 Fe 4c 35 N 4c 2.96 .
11 Fe 4c 36 N 4c 5.41 .
12 Fe 4c 13 Fe 4c 6.61 .
12 Fe 4c 14 Fe 4c 6.95 .
12 Fe 4c 15 Fe 4c 1.15 .
12 Fe 4c 16 Fe 4c 1.51 .
12 Fe 4c 17 C 4c 6.40 .
12 Fe 4c 18 C 4c 5.28 .
12 Fe 4c 19 C 4c 4.19 .
12 Fe 4c 20 C 4c 1.76 .
12 Fe 4c 21 N 4c 5.32 .
12 Fe 4c 22 N 4c 5.06 .
12 Fe 4c 23 N 4c 4.96 .
12 Fe 4c 24 N 4c 4.19 .
12 Fe 4c 25 N 4c 7.38 .
12 Fe 4c 26 N 4c 6.29 .
12 Fe 4c 27 N 4c 2.06 .
12 Fe 4c 28 N 4c 1.15 .
12 Fe 4c 29 N 4c 6.35 .
12 Fe 4c 30 N 4c 5.33 .
12 Fe 4c 31 N 4c 4.12 .
12 Fe 4c 32 N 4c 1.85 .
12 Fe 4c 33 N 4c 5.76 .
12 Fe 4c 34 N 4c 5.02 .
12 Fe 4c 35 N 4c 5.41 .
12 Fe 4c 36 N 4c 2.96 .
13 Fe 4c 14 Fe 4c 1.41 .
13 Fe 4c 15 Fe 4c 7.32 .
13 Fe 4c 16 Fe 4c 7.56 .
13 Fe 4c 17 C 4c 3.13 .
13 Fe 4c 18 C 4c 2.82 .
13 Fe 4c 19 C 4c 5.95 .
13 Fe 4c 20 C 4c 5.62 .
13 Fe 4c 21 N 4c 5.63 .
13 Fe 4c 22 N 4c 5.07 .
13 Fe 4c 23 N 4c 5.04 .
13 Fe 4c 24 N 4c 5.10 .
13 Fe 4c 25 N 4c 1.20 .
13 Fe 4c 26 N 4c 1.16 .
13 Fe 4c 27 N 4c 7.06 .
13 Fe 4c 28 N 4c 6.80 .
13 Fe 4c 29 N 4c 3.11 .
13 Fe 4c 30 N 4c 2.97 .
13 Fe 4c 31 N 4c 5.91 .
13 Fe 4c 32 N 4c 5.61 .
13 Fe 4c 33 N 4c 4.35 .
13 Fe 4c 34 N 4c 3.96 .
13 Fe 4c 35 N 4c 5.40 .
13 Fe 4c 36 N 4c 5.18 .
14 Fe 4c 15 Fe 4c 7.56 .
14 Fe 4c 16 Fe 4c 7.32 .
14 Fe 4c 17 C 4c 2.82 .
14 Fe 4c 18 C 4c 3.13 .
14 Fe 4c 19 C 4c 5.62 .
14 Fe 4c 20 C 4c 5.95 .
14 Fe 4c 21 N 4c 5.07 .
14 Fe 4c 22 N 4c 5.63 .
14 Fe 4c 23 N 4c 5.10 .
14 Fe 4c 24 N 4c 5.04 .
14 Fe 4c 25 N 4c 1.16 .
14 Fe 4c 26 N 4c 1.20 .
14 Fe 4c 27 N 4c 6.80 .
14 Fe 4c 28 N 4c 7.06 .
14 Fe 4c 29 N 4c 2.97 .
14 Fe 4c 30 N 4c 3.11 .
14 Fe 4c 31 N 4c 5.61 .
14 Fe 4c 32 N 4c 5.91 .
14 Fe 4c 33 N 4c 3.96 .
14 Fe 4c 34 N 4c 4.35 .
14 Fe 4c 35 N 4c 5.18 .
14 Fe 4c 36 N 4c 5.40 .
15 Fe 4c 16 Fe 4c 1.41 .
15 Fe 4c 17 C 4c 5.95 .
15 Fe 4c 18 C 4c 5.62 .
15 Fe 4c 19 C 4c 3.13 .
15 Fe 4c 20 C 4c 2.82 .
15 Fe 4c 21 N 4c 5.04 .
15 Fe 4c 22 N 4c 5.10 .
15 Fe 4c 23 N 4c 5.63 .
15 Fe 4c 24 N 4c 5.07 .
15 Fe 4c 25 N 4c 7.06 .
15 Fe 4c 26 N 4c 6.80 .
15 Fe 4c 27 N 4c 1.20 .
15 Fe 4c 28 N 4c 1.16 .
15 Fe 4c 29 N 4c 5.91 .
15 Fe 4c 30 N 4c 5.61 .
15 Fe 4c 31 N 4c 3.11 .
15 Fe 4c 32 N 4c 2.97 .
15 Fe 4c 33 N 4c 5.40 .
15 Fe 4c 34 N 4c 5.18 .
15 Fe 4c 35 N 4c 4.35 .
15 Fe 4c 36 N 4c 3.96 .
16 Fe 4c 17 C 4c 5.62 .
16 Fe 4c 18 C 4c 5.95 .
16 Fe 4c 19 C 4c 2.82 .
16 Fe 4c 20 C 4c 3.13 .
16 Fe 4c 21 N 4c 5.10 .
16 Fe 4c 22 N 4c 5.04 .
16 Fe 4c 23 N 4c 5.07 .
16 Fe 4c 24 N 4c 5.63 .
16 Fe 4c 25 N 4c 6.80 .
16 Fe 4c 26 N 4c 7.06 .
16 Fe 4c 27 N 4c 1.16 .
16 Fe 4c 28 N 4c 1.20 .
16 Fe 4c 29 N 4c 5.61 .
16 Fe 4c 30 N 4c 5.91 .
16 Fe 4c 31 N 4c 2.97 .
16 Fe 4c 32 N 4c 3.11 .
16 Fe 4c 33 N 4c 5.18 .
16 Fe 4c 34 N 4c 5.40 .
16 Fe 4c 35 N 4c 3.96 .
16 Fe 4c 36 N 4c 4.35 .
17 C 4c 18 C 4c 5.73 .
17 C 4c 19 C 4c 5.05 .
17 C 4c 20 C 4c 7.58 .
17 C 4c 21 N 4c 2.55 .
17 C 4c 22 N 4c 3.21 .
17 C 4c 23 N 4c 5.58 .
17 C 4c 24 N 4c 6.09 .
17 C 4c 25 N 4c 2.18 .
17 C 4c 26 N 4c 3.82 .
17 C 4c 27 N 4c 5.43 .
17 C 4c 28 N 4c 6.22 .
17 C 4c 29 N 4c 0.37 .
17 C 4c 30 N 4c 5.63 .
17 C 4c 31 N 4c 5.12 .
17 C 4c 32 N 4c 7.54 .
17 C 4c 33 N 4c 1.23 .
17 C 4c 34 N 4c 4.51 .
17 C 4c 35 N 4c 5.20 .
17 C 4c 36 N 4c 6.73 .
18 C 4c 19 C 4c 7.58 .
18 C 4c 20 C 4c 5.05 .
18 C 4c 21 N 4c 3.21 .
18 C 4c 22 N 4c 2.55 .
18 C 4c 23 N 4c 6.09 .
18 C 4c 24 N 4c 5.58 .
18 C 4c 25 N 4c 3.82 .
18 C 4c 26 N 4c 2.18 .
18 C 4c 27 N 4c 6.22 .
18 C 4c 28 N 4c 5.43 .
18 C 4c 29 N 4c 5.63 .
18 C 4c 30 N 4c 0.37 .
18 C 4c 31 N 4c 7.54 .
18 C 4c 32 N 4c 5.12 .
18 C 4c 33 N 4c 4.51 .
18 C 4c 34 N 4c 1.23 .
18 C 4c 35 N 4c 6.73 .
18 C 4c 36 N 4c 5.20 .
19 C 4c 20 C 4c 5.73 .
19 C 4c 21 N 4c 5.58 .
19 C 4c 22 N 4c 6.09 .
19 C 4c 23 N 4c 2.55 .
19 C 4c 24 N 4c 3.21 .
19 C 4c 25 N 4c 5.43 .
19 C 4c 26 N 4c 6.22 .
19 C 4c 27 N 4c 2.18 .
19 C 4c 28 N 4c 3.82 .
19 C 4c 29 N 4c 5.12 .
19 C 4c 30 N 4c 7.54 .
19 C 4c 31 N 4c 0.37 .
19 C 4c 32 N 4c 5.63 .
19 C 4c 33 N 4c 5.20 .
19 C 4c 34 N 4c 6.73 .
19 C 4c 35 N 4c 1.23 .
19 C 4c 36 N 4c 4.51 .
20 C 4c 21 N 4c 6.09 .
20 C 4c 22 N 4c 5.58 .
20 C 4c 23 N 4c 3.21 .
20 C 4c 24 N 4c 2.55 .
20 C 4c 25 N 4c 6.22 .
20 C 4c 26 N 4c 5.43 .
20 C 4c 27 N 4c 3.82 .
20 C 4c 28 N 4c 2.18 .
20 C 4c 29 N 4c 7.54 .
20 C 4c 30 N 4c 5.12 .
20 C 4c 31 N 4c 5.63 .
20 C 4c 32 N 4c 0.37 .
20 C 4c 33 N 4c 6.73 .
20 C 4c 34 N 4c 5.20 .
20 C 4c 35 N 4c 4.51 .
20 C 4c 36 N 4c 1.23 .
21 N 4c 22 N 4c 1.57 .
21 N 4c 23 N 4c 7.06 .
21 N 4c 24 N 4c 7.56 .
21 N 4c 25 N 4c 4.45 .
21 N 4c 26 N 4c 5.17 .
21 N 4c 27 N 4c 5.08 .
21 N 4c 28 N 4c 5.19 .
21 N 4c 29 N 4c 2.69 .
21 N 4c 30 N 4c 3.16 .
21 N 4c 31 N 4c 5.59 .
21 N 4c 32 N 4c 6.09 .
21 N 4c 33 N 4c 1.38 .
21 N 4c 34 N 4c 2.06 .
21 N 4c 35 N 4c 6.23 .
21 N 4c 36 N 4c 6.80 .
22 N 4c 23 N 4c 7.56 .
22 N 4c 24 N 4c 7.06 .
22 N 4c 25 N 4c 5.17 .
22 N 4c 26 N 4c 4.45 .
22 N 4c 27 N 4c 5.19 .
22 N 4c 28 N 4c 5.08 .
22 N 4c 29 N 4c 3.16 .
22 N 4c 30 N 4c 2.69 .
22 N 4c 31 N 4c 6.09 .
22 N 4c 32 N 4c 5.59 .
22 N 4c 33 N 4c 2.06 .
22 N 4c 34 N 4c 1.38 .
22 N 4c 35 N 4c 6.80 .
22 N 4c 36 N 4c 6.23 .
23 N 4c 24 N 4c 1.57 .
23 N 4c 25 N 4c 5.08 .
23 N 4c 26 N 4c 5.19 .
23 N 4c 27 N 4c 4.45 .
23 N 4c 28 N 4c 5.17 .
23 N 4c 29 N 4c 5.59 .
23 N 4c 30 N 4c 6.09 .
23 N 4c 31 N 4c 2.69 .
23 N 4c 32 N 4c 3.16 .
23 N 4c 33 N 4c 6.23 .
23 N 4c 34 N 4c 6.80 .
23 N 4c 35 N 4c 1.38 .
23 N 4c 36 N 4c 2.06 .
24 N 4c 25 N 4c 5.19 .
24 N 4c 26 N 4c 5.08 .
24 N 4c 27 N 4c 5.17 .
24 N 4c 28 N 4c 4.45 .
24 N 4c 29 N 4c 6.09 .
24 N 4c 30 N 4c 5.59 .
24 N 4c 31 N 4c 3.16 .
24 N 4c 32 N 4c 2.69 .
24 N 4c 33 N 4c 6.80 .
24 N 4c 34 N 4c 6.23 .
24 N 4c 35 N 4c 2.06 .
24 N 4c 36 N 4c 1.38 .
25 N 4c 26 N 4c 2.27 .
25 N 4c 27 N 4c 6.30 .
25 N 4c 28 N 4c 7.65 .
25 N 4c 29 N 4c 2.07 .
25 N 4c 30 N 4c 3.90 .
25 N 4c 31 N 4c 5.37 .
25 N 4c 32 N 4c 6.23 .
25 N 4c 33 N 4c 3.37 .
25 N 4c 34 N 4c 5.02 .
25 N 4c 35 N 4c 5.18 .
25 N 4c 36 N 4c 5.57 .
26 N 4c 27 N 4c 7.65 .
26 N 4c 28 N 4c 6.30 .
26 N 4c 29 N 4c 3.90 .
26 N 4c 30 N 4c 2.07 .
26 N 4c 31 N 4c 6.23 .
26 N 4c 32 N 4c 5.37 .
26 N 4c 33 N 4c 5.02 .
26 N 4c 34 N 4c 3.37 .
26 N 4c 35 N 4c 5.57 .
26 N 4c 36 N 4c 5.18 .
27 N 4c 28 N 4c 2.27 .
27 N 4c 29 N 4c 5.37 .
27 N 4c 30 N 4c 6.23 .
27 N 4c 31 N 4c 2.07 .
27 N 4c 32 N 4c 3.90 .
27 N 4c 33 N 4c 5.18 .
27 N 4c 34 N 4c 5.57 .
27 N 4c 35 N 4c 3.37 .
27 N 4c 36 N 4c 5.02 .
28 N 4c 29 N 4c 6.23 .
28 N 4c 30 N 4c 5.37 .
28 N 4c 31 N 4c 3.90 .
28 N 4c 32 N 4c 2.07 .
28 N 4c 33 N 4c 5.57 .
28 N 4c 34 N 4c 5.18 .
28 N 4c 35 N 4c 5.02 .
28 N 4c 36 N 4c 3.37 .
29 N 4c 30 N 4c 5.69 .
29 N 4c 31 N 4c 5.14 .
29 N 4c 32 N 4c 7.55 .
29 N 4c 33 N 4c 1.31 .
29 N 4c 34 N 4c 4.40 .
29 N 4c 35 N 4c 5.25 .
29 N 4c 36 N 4c 6.71 .
30 N 4c 31 N 4c 7.55 .
30 N 4c 32 N 4c 5.14 .
30 N 4c 33 N 4c 4.40 .
30 N 4c 34 N 4c 1.31 .
30 N 4c 35 N 4c 6.71 .
30 N 4c 36 N 4c 5.25 .
31 N 4c 32 N 4c 5.69 .
31 N 4c 33 N 4c 5.25 .
31 N 4c 34 N 4c 6.71 .
31 N 4c 35 N 4c 1.31 .
31 N 4c 36 N 4c 4.40 .
32 N 4c 33 N 4c 6.71 .
32 N 4c 34 N 4c 5.25 .
32 N 4c 35 N 4c 4.40 .
32 N 4c 36 N 4c 1.31 .
33 N 4c 34 N 4c 3.41 .
33 N 4c 35 N 4c 5.61 .
33 N 4c 36 N 4c 7.61 .
34 N 4c 35 N 4c 7.61 .
34 N 4c 36 N 4c 5.61 .
35 N 4c 36 N 4c 3.41 .
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-1246069
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