Material:

Zn8Fe3N8

ID:

MMD-2315

Explore database:

Compounds with the same formula: Zn8Fe3N8 (1 entry found)
Compounds with the same elements: Zn-Fe-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

monoclinic

Space group number

12

Hermann-Mauguin

C2/m

Hall

-C 2y

Point group

2/m

Structure data:

Normalized formula

Zn8Fe3N8

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)

21.1891

b (Å)

3.4458

c (Å)

8.0367

α (deg.)

90.000

β (deg.)

110.323

γ (deg.)

90.000

Volume (Å3)

550.256

Density (g/cm3)

4.846

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: Zn8Fe3N8

1 entry found

Compounds with the same elements: Zn-Fe-N

6 entries found

Binary compounds in Zn-Fe system

6 entries found

Binary compounds in Zn-N system

No entries found

Binary compounds in Fe-N system

38 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

19.16 μB/cell

Averaged magnetic moment

0.50 μB/atom

Magnetic polarization, Js = μ0Ms

0.41 T (= 326.3 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 Zn 4i 0.947440 0.000000 0.694083 0.02 . .
2 Zn 4i 0.552560 0.500000 0.305917 0.02 . .
3 Zn 4i 0.677412 0.000000 0.514306 0.02 . .
4 Zn 4i 0.822588 0.500000 0.485694 0.02 . .
5 Zn 4i 0.583848 0.000000 0.906718 0.02 . .
6 Zn 4i 0.916152 0.500000 0.093282 0.02 . .
7 Zn 4i 0.698071 0.500000 0.850326 0.02 . .
8 Zn 4i 0.801929 0.000000 0.149674 0.02 . .
9 Zn 4i 0.447440 0.500000 0.694083 0.02 . .
10 Zn 4i 0.052560 0.000000 0.305917 0.02 . .
11 Zn 4i 0.177412 0.500000 0.514306 0.02 . .
12 Zn 4i 0.322588 0.000000 0.485694 0.02 . .
13 Zn 4i 0.083848 0.500000 0.906718 0.02 . .
14 Zn 4i 0.416152 0.000000 0.093282 0.02 . .
15 Zn 4i 0.198071 0.000000 0.850326 0.02 . .
16 Zn 4i 0.301929 0.500000 0.149674 0.02 . .
17 Fe 2d 0.000000 0.500000 0.500000 2.65 . .
18 Fe 2d 0.814934 0.000000 0.791400 2.32 . .
19 Fe 4i 0.685066 0.500000 0.208600 2.32 . .
20 Fe 4i 0.500000 0.000000 0.500000 2.65 . .
21 Fe 4i 0.314934 0.500000 0.791400 2.32 . .
22 Fe 4i 0.185066 0.000000 0.208600 2.32 . .
23 N 4i 0.868043 0.000000 0.023389 0.05 . .
24 N 4i 0.631957 0.500000 0.976611 0.05 . .
25 N 4i 0.846339 0.000000 0.607178 0.07 . .
26 N 4i 0.653661 0.500000 0.392822 0.07 . .
27 N 4i 0.726431 0.000000 0.778218 0.04 . .
28 N 4i 0.773569 0.500000 0.221782 0.04 . .
29 N 4i 0.994677 0.500000 0.727048 0.07 . .
30 N 4i 0.505323 0.000000 0.272952 0.07 . .
31 N 4i 0.368043 0.500000 0.023389 0.05 . .
32 N 4i 0.131957 0.000000 0.976611 0.05 . .
33 N 4i 0.346339 0.500000 0.607178 0.07 . .
34 N 4i 0.153661 0.000000 0.392822 0.07 . .
35 N 4i 0.226431 0.500000 0.778218 0.04 . .
36 N 4i 0.273569 0.000000 0.221782 0.04 . .
37 N 4i 0.494677 0.000000 0.727048 0.07 . .
38 N 4i 0.005323 0.500000 0.272952 0.07 . .
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 Zn 4i 2 Zn 4i 8.04 .
1 Zn 4i 3 Zn 4i 5.39 .
1 Zn 4i 4 Zn 4i 3.11 .
1 Zn 4i 5 Zn 4i 8.10 .
1 Zn 4i 6 Zn 4i 3.90 .
1 Zn 4i 7 Zn 4i 6.09 .
1 Zn 4i 8 Zn 4i 4.39 .
1 Zn 4i 9 Zn 4i 10.73 .
1 Zn 4i 10 Zn 4i 4.42 .
1 Zn 4i 11 Zn 4i 5.80 .
1 Zn 4i 12 Zn 4i 8.28 .
1 Zn 4i 13 Zn 4i 3.29 .
1 Zn 4i 14 Zn 4i 9.32 .
1 Zn 4i 15 Zn 4i 5.01 .
1 Zn 4i 16 Zn 4i 7.33 .
1 Zn 4i 17 Fe 2d 2.80 .
1 Zn 4i 18 Fe 2d 3.17 .
1 Zn 4i 19 Fe 4i 5.83 .
1 Zn 4i 20 Fe 4i 9.06 .
1 Zn 4i 21 Fe 4i 7.74 .
1 Zn 4i 22 Fe 4i 5.29 .
1 Zn 4i 23 N 4i 3.60 .
1 Zn 4i 24 N 4i 7.36 .
1 Zn 4i 25 N 4i 2.01 .
1 Zn 4i 26 N 4i 6.09 .
1 Zn 4i 27 N 4i 4.96 .
1 Zn 4i 28 N 4i 4.61 .
1 Zn 4i 29 N 4i 1.96 .
1 Zn 4i 30 N 4i 8.79 .
1 Zn 4i 31 N 4i 8.54 .
1 Zn 4i 32 N 4i 3.78 .
1 Zn 4i 33 N 4i 8.89 .
1 Zn 4i 34 N 4i 5.68 .
1 Zn 4i 35 N 4i 5.97 .
1 Zn 4i 36 N 4i 6.74 .
1 Zn 4i 37 N 4i 9.69 .
1 Zn 4i 38 N 4i 4.34 .
2 Zn 4i 3 Zn 4i 3.11 .
2 Zn 4i 4 Zn 4i 5.39 .
2 Zn 4i 5 Zn 4i 3.90 .
2 Zn 4i 6 Zn 4i 8.10 .
2 Zn 4i 7 Zn 4i 4.39 .
2 Zn 4i 8 Zn 4i 6.09 .
2 Zn 4i 9 Zn 4i 4.42 .
2 Zn 4i 10 Zn 4i 10.73 .
2 Zn 4i 11 Zn 4i 8.28 .
2 Zn 4i 12 Zn 4i 5.80 .
2 Zn 4i 13 Zn 4i 9.32 .
2 Zn 4i 14 Zn 4i 3.29 .
2 Zn 4i 15 Zn 4i 7.33 .
2 Zn 4i 16 Zn 4i 5.01 .
2 Zn 4i 17 Fe 2d 9.06 .
2 Zn 4i 18 Fe 2d 5.83 .
2 Zn 4i 19 Fe 4i 3.17 .
2 Zn 4i 20 Fe 4i 2.80 .
2 Zn 4i 21 Fe 4i 5.29 .
2 Zn 4i 22 Fe 4i 7.74 .
2 Zn 4i 23 N 4i 7.36 .
2 Zn 4i 24 N 4i 3.60 .
2 Zn 4i 25 N 4i 6.09 .
2 Zn 4i 26 N 4i 2.01 .
2 Zn 4i 27 N 4i 4.61 .
2 Zn 4i 28 N 4i 4.96 .
2 Zn 4i 29 N 4i 8.79 .
2 Zn 4i 30 N 4i 1.96 .
2 Zn 4i 31 N 4i 3.78 .
2 Zn 4i 32 N 4i 8.54 .
2 Zn 4i 33 N 4i 5.68 .
2 Zn 4i 34 N 4i 8.89 .
2 Zn 4i 35 N 4i 6.74 .
2 Zn 4i 36 N 4i 5.97 .
2 Zn 4i 37 N 4i 4.34 .
2 Zn 4i 38 N 4i 9.69 .
3 Zn 4i 4 Zn 4i 3.60 .
3 Zn 4i 5 Zn 4i 4.27 .
3 Zn 4i 6 Zn 4i 5.82 .
3 Zn 4i 7 Zn 4i 3.10 .
3 Zn 4i 8 Zn 4i 4.57 .
3 Zn 4i 9 Zn 4i 5.80 .
3 Zn 4i 10 Zn 4i 8.28 .
3 Zn 4i 11 Zn 4i 10.73 .
3 Zn 4i 12 Zn 4i 7.44 .
3 Zn 4i 13 Zn 4i 8.26 .
3 Zn 4i 14 Zn 4i 5.39 .
3 Zn 4i 15 Zn 4i 9.69 .
3 Zn 4i 16 Zn 4i 7.66 .
3 Zn 4i 17 Fe 2d 7.09 .
3 Zn 4i 18 Fe 2d 2.99 .
3 Zn 4i 19 Fe 4i 3.05 .
3 Zn 4i 20 Fe 4i 3.72 .
3 Zn 4i 21 Fe 4i 8.04 .
3 Zn 4i 22 Fe 4i 9.85 .
3 Zn 4i 23 N 4i 4.64 .
3 Zn 4i 24 N 4i 4.44 .
3 Zn 4i 25 N 4i 3.39 .
3 Zn 4i 26 N 4i 1.96 .
3 Zn 4i 27 N 4i 2.01 .
3 Zn 4i 28 N 4i 4.00 .
3 Zn 4i 29 N 4i 6.57 .
3 Zn 4i 30 N 4i 3.49 .
3 Zn 4i 31 N 4i 6.60 .
3 Zn 4i 32 N 4i 9.04 .
3 Zn 4i 33 N 4i 7.51 .
3 Zn 4i 34 N 4i 10.11 .
3 Zn 4i 35 N 4i 9.49 .
3 Zn 4i 36 N 4i 8.05 .
3 Zn 4i 37 N 4i 4.74 .
3 Zn 4i 38 N 4i 7.68 .
4 Zn 4i 5 Zn 4i 5.82 .
4 Zn 4i 6 Zn 4i 4.27 .
4 Zn 4i 7 Zn 4i 4.57 .
4 Zn 4i 8 Zn 4i 3.10 .
4 Zn 4i 9 Zn 4i 8.28 .
4 Zn 4i 10 Zn 4i 5.80 .
4 Zn 4i 11 Zn 4i 7.44 .
4 Zn 4i 12 Zn 4i 10.73 .
4 Zn 4i 13 Zn 4i 5.39 .
4 Zn 4i 14 Zn 4i 8.26 .
4 Zn 4i 15 Zn 4i 7.66 .
4 Zn 4i 16 Zn 4i 9.69 .
4 Zn 4i 17 Fe 2d 3.72 .
4 Zn 4i 18 Fe 2d 3.05 .
4 Zn 4i 19 Fe 4i 2.99 .
4 Zn 4i 20 Fe 4i 7.09 .
4 Zn 4i 21 Fe 4i 9.85 .
4 Zn 4i 22 Fe 4i 8.04 .
4 Zn 4i 23 N 4i 4.44 .
4 Zn 4i 24 N 4i 4.64 .
4 Zn 4i 25 N 4i 1.96 .
4 Zn 4i 26 N 4i 3.39 .
4 Zn 4i 27 N 4i 4.00 .
4 Zn 4i 28 N 4i 2.01 .
4 Zn 4i 29 N 4i 3.49 .
4 Zn 4i 30 N 4i 6.57 .
4 Zn 4i 31 N 4i 9.04 .
4 Zn 4i 32 N 4i 6.60 .
4 Zn 4i 33 N 4i 10.11 .
4 Zn 4i 34 N 4i 7.51 .
4 Zn 4i 35 N 4i 8.05 .
4 Zn 4i 36 N 4i 9.49 .
4 Zn 4i 37 N 4i 7.68 .
4 Zn 4i 38 N 4i 4.74 .
5 Zn 4i 6 Zn 4i 6.89 .
5 Zn 4i 7 Zn 4i 3.13 .
5 Zn 4i 8 Zn 4i 4.35 .
5 Zn 4i 9 Zn 4i 3.29 .
5 Zn 4i 10 Zn 4i 9.32 .
5 Zn 4i 11 Zn 4i 8.26 .
5 Zn 4i 12 Zn 4i 5.39 .
5 Zn 4i 13 Zn 4i 10.73 .
5 Zn 4i 14 Zn 4i 4.31 .
5 Zn 4i 15 Zn 4i 8.03 .
5 Zn 4i 16 Zn 4i 7.10 .
5 Zn 4i 17 Fe 2d 8.62 .
5 Zn 4i 18 Fe 2d 5.29 .
5 Zn 4i 19 Fe 4i 3.14 .
5 Zn 4i 20 Fe 4i 3.13 .
5 Zn 4i 21 Fe 4i 5.71 .
5 Zn 4i 22 Fe 4i 8.36 .
5 Zn 4i 23 N 4i 5.76 .
5 Zn 4i 24 N 4i 1.98 .
5 Zn 4i 25 N 4i 6.39 .
5 Zn 4i 26 N 4i 4.05 .
5 Zn 4i 27 N 4i 3.52 .
5 Zn 4i 28 N 4i 4.30 .
5 Zn 4i 29 N 4i 9.07 .
5 Zn 4i 30 N 4i 3.85 .
5 Zn 4i 31 N 4i 5.27 .
5 Zn 4i 32 N 4i 9.78 .
5 Zn 4i 33 N 4i 5.07 .
5 Zn 4i 34 N 4i 8.60 .
5 Zn 4i 35 N 4i 7.48 .
5 Zn 4i 36 N 4i 6.96 .
5 Zn 4i 37 N 4i 1.94 .
5 Zn 4i 38 N 4i 8.55 .
6 Zn 4i 7 Zn 4i 4.35 .
6 Zn 4i 8 Zn 4i 3.13 .
6 Zn 4i 9 Zn 4i 9.32 .
6 Zn 4i 10 Zn 4i 3.29 .
6 Zn 4i 11 Zn 4i 5.39 .
6 Zn 4i 12 Zn 4i 8.26 .
6 Zn 4i 13 Zn 4i 4.31 .
6 Zn 4i 14 Zn 4i 10.73 .
6 Zn 4i 15 Zn 4i 7.10 .
6 Zn 4i 16 Zn 4i 8.03 .
6 Zn 4i 17 Fe 2d 3.13 .
6 Zn 4i 18 Fe 2d 3.14 .
6 Zn 4i 19 Fe 4i 5.29 .
6 Zn 4i 20 Fe 4i 8.62 .
6 Zn 4i 21 Fe 4i 8.36 .
6 Zn 4i 22 Fe 4i 5.71 .
6 Zn 4i 23 N 4i 1.98 .
6 Zn 4i 24 N 4i 5.76 .
6 Zn 4i 25 N 4i 4.05 .
6 Zn 4i 26 N 4i 6.39 .
6 Zn 4i 27 N 4i 4.30 .
6 Zn 4i 28 N 4i 3.52 .
6 Zn 4i 29 N 4i 3.85 .
6 Zn 4i 30 N 4i 9.07 .
6 Zn 4i 31 N 4i 9.78 .
6 Zn 4i 32 N 4i 5.27 .
6 Zn 4i 33 N 4i 8.60 .
6 Zn 4i 34 N 4i 5.07 .
6 Zn 4i 35 N 4i 6.96 .
6 Zn 4i 36 N 4i 7.48 .
6 Zn 4i 37 N 4i 8.55 .
6 Zn 4i 38 N 4i 1.94 .
7 Zn 4i 8 Zn 4i 3.15 .
7 Zn 4i 9 Zn 4i 5.01 .
7 Zn 4i 10 Zn 4i 7.33 .
7 Zn 4i 11 Zn 4i 9.69 .
7 Zn 4i 12 Zn 4i 7.66 .
7 Zn 4i 13 Zn 4i 8.03 .
7 Zn 4i 14 Zn 4i 7.10 .
7 Zn 4i 15 Zn 4i 10.73 .
7 Zn 4i 16 Zn 4i 8.33 .
7 Zn 4i 17 Fe 2d 6.71 .
7 Zn 4i 18 Fe 2d 3.18 .
7 Zn 4i 19 Fe 4i 2.99 .
7 Zn 4i 20 Fe 4i 4.51 .
7 Zn 4i 21 Fe 4i 7.97 .
7 Zn 4i 22 Fe 4i 9.85 .
7 Zn 4i 23 N 4i 3.79 .
7 Zn 4i 24 N 4i 2.00 .
7 Zn 4i 25 N 4i 4.57 .
7 Zn 4i 26 N 4i 3.46 .
7 Zn 4i 27 N 4i 1.98 .
7 Zn 4i 28 N 4i 2.86 .
7 Zn 4i 29 N 4i 6.69 .
7 Zn 4i 30 N 4i 5.29 .
7 Zn 4i 31 N 4i 7.59 .
7 Zn 4i 32 N 4i 9.06 .
7 Zn 4i 33 N 4i 7.02 .
7 Zn 4i 34 N 4i 9.27 .
7 Zn 4i 35 N 4i 9.81 .
7 Zn 4i 36 N 4i 8.82 .
7 Zn 4i 37 N 4i 4.42 .
7 Zn 4i 38 N 4i 6.21 .
8 Zn 4i 9 Zn 4i 7.33 .
8 Zn 4i 10 Zn 4i 5.01 .
8 Zn 4i 11 Zn 4i 7.66 .
8 Zn 4i 12 Zn 4i 9.69 .
8 Zn 4i 13 Zn 4i 7.10 .
8 Zn 4i 14 Zn 4i 8.03 .
8 Zn 4i 15 Zn 4i 8.33 .
8 Zn 4i 16 Zn 4i 10.73 .
8 Zn 4i 17 Fe 2d 4.51 .
8 Zn 4i 18 Fe 2d 2.99 .
8 Zn 4i 19 Fe 4i 3.18 .
8 Zn 4i 20 Fe 4i 6.71 .
8 Zn 4i 21 Fe 4i 9.85 .
8 Zn 4i 22 Fe 4i 7.97 .
8 Zn 4i 23 N 4i 2.00 .
8 Zn 4i 24 N 4i 3.79 .
8 Zn 4i 25 N 4i 3.46 .
8 Zn 4i 26 N 4i 4.57 .
8 Zn 4i 27 N 4i 2.86 .
8 Zn 4i 28 N 4i 1.98 .
8 Zn 4i 29 N 4i 5.29 .
8 Zn 4i 30 N 4i 6.69 .
8 Zn 4i 31 N 4i 9.06 .
8 Zn 4i 32 N 4i 7.59 .
8 Zn 4i 33 N 4i 9.27 .
8 Zn 4i 34 N 4i 7.02 .
8 Zn 4i 35 N 4i 8.82 .
8 Zn 4i 36 N 4i 9.81 .
8 Zn 4i 37 N 4i 6.21 .
8 Zn 4i 38 N 4i 4.42 .
9 Zn 4i 10 Zn 4i 8.04 .
9 Zn 4i 11 Zn 4i 5.39 .
9 Zn 4i 12 Zn 4i 3.11 .
9 Zn 4i 13 Zn 4i 8.10 .
9 Zn 4i 14 Zn 4i 3.90 .
9 Zn 4i 15 Zn 4i 6.09 .
9 Zn 4i 16 Zn 4i 4.39 .
9 Zn 4i 17 Fe 2d 9.06 .
9 Zn 4i 18 Fe 2d 7.74 .
9 Zn 4i 19 Fe 4i 5.29 .
9 Zn 4i 20 Fe 4i 2.80 .
9 Zn 4i 21 Fe 4i 3.17 .
9 Zn 4i 22 Fe 4i 5.83 .
9 Zn 4i 23 N 4i 8.54 .
9 Zn 4i 24 N 4i 3.78 .
9 Zn 4i 25 N 4i 8.89 .
9 Zn 4i 26 N 4i 5.68 .
9 Zn 4i 27 N 4i 5.97 .
9 Zn 4i 28 N 4i 6.74 .
9 Zn 4i 29 N 4i 9.69 .
9 Zn 4i 30 N 4i 4.34 .
9 Zn 4i 31 N 4i 3.60 .
9 Zn 4i 32 N 4i 7.36 .
9 Zn 4i 33 N 4i 2.01 .
9 Zn 4i 34 N 4i 6.09 .
9 Zn 4i 35 N 4i 4.96 .
9 Zn 4i 36 N 4i 4.61 .
9 Zn 4i 37 N 4i 1.96 .
9 Zn 4i 38 N 4i 8.79 .
10 Zn 4i 11 Zn 4i 3.11 .
10 Zn 4i 12 Zn 4i 5.39 .
10 Zn 4i 13 Zn 4i 3.90 .
10 Zn 4i 14 Zn 4i 8.10 .
10 Zn 4i 15 Zn 4i 4.39 .
10 Zn 4i 16 Zn 4i 6.09 .
10 Zn 4i 17 Fe 2d 2.80 .
10 Zn 4i 18 Fe 2d 5.29 .
10 Zn 4i 19 Fe 4i 7.74 .
10 Zn 4i 20 Fe 4i 9.06 .
10 Zn 4i 21 Fe 4i 5.83 .
10 Zn 4i 22 Fe 4i 3.17 .
10 Zn 4i 23 N 4i 3.78 .
10 Zn 4i 24 N 4i 8.54 .
10 Zn 4i 25 N 4i 5.68 .
10 Zn 4i 26 N 4i 8.89 .
10 Zn 4i 27 N 4i 6.74 .
10 Zn 4i 28 N 4i 5.97 .
10 Zn 4i 29 N 4i 4.34 .
10 Zn 4i 30 N 4i 9.69 .
10 Zn 4i 31 N 4i 7.36 .
10 Zn 4i 32 N 4i 3.60 .
10 Zn 4i 33 N 4i 6.09 .
10 Zn 4i 34 N 4i 2.01 .
10 Zn 4i 35 N 4i 4.61 .
10 Zn 4i 36 N 4i 4.96 .
10 Zn 4i 37 N 4i 8.79 .
10 Zn 4i 38 N 4i 1.96 .
11 Zn 4i 12 Zn 4i 3.60 .
11 Zn 4i 13 Zn 4i 4.27 .
11 Zn 4i 14 Zn 4i 5.82 .
11 Zn 4i 15 Zn 4i 3.10 .
11 Zn 4i 16 Zn 4i 4.57 .
11 Zn 4i 17 Fe 2d 3.72 .
11 Zn 4i 18 Fe 2d 8.04 .
11 Zn 4i 19 Fe 4i 9.85 .
11 Zn 4i 20 Fe 4i 7.09 .
11 Zn 4i 21 Fe 4i 2.99 .
11 Zn 4i 22 Fe 4i 3.05 .
11 Zn 4i 23 N 4i 6.60 .
11 Zn 4i 24 N 4i 9.04 .
11 Zn 4i 25 N 4i 7.51 .
11 Zn 4i 26 N 4i 10.11 .
11 Zn 4i 27 N 4i 9.49 .
11 Zn 4i 28 N 4i 8.05 .
11 Zn 4i 29 N 4i 4.74 .
11 Zn 4i 30 N 4i 7.68 .
11 Zn 4i 31 N 4i 4.64 .
11 Zn 4i 32 N 4i 4.44 .
11 Zn 4i 33 N 4i 3.39 .
11 Zn 4i 34 N 4i 1.96 .
11 Zn 4i 35 N 4i 2.01 .
11 Zn 4i 36 N 4i 4.00 .
11 Zn 4i 37 N 4i 6.57 .
11 Zn 4i 38 N 4i 3.49 .
12 Zn 4i 13 Zn 4i 5.82 .
12 Zn 4i 14 Zn 4i 4.27 .
12 Zn 4i 15 Zn 4i 4.57 .
12 Zn 4i 16 Zn 4i 3.10 .
12 Zn 4i 17 Fe 2d 7.09 .
12 Zn 4i 18 Fe 2d 9.85 .
12 Zn 4i 19 Fe 4i 8.04 .
12 Zn 4i 20 Fe 4i 3.72 .
12 Zn 4i 21 Fe 4i 3.05 .
12 Zn 4i 22 Fe 4i 2.99 .
12 Zn 4i 23 N 4i 9.04 .
12 Zn 4i 24 N 4i 6.60 .
12 Zn 4i 25 N 4i 10.11 .
12 Zn 4i 26 N 4i 7.51 .
12 Zn 4i 27 N 4i 8.05 .
12 Zn 4i 28 N 4i 9.49 .
12 Zn 4i 29 N 4i 7.68 .
12 Zn 4i 30 N 4i 4.74 .
12 Zn 4i 31 N 4i 4.44 .
12 Zn 4i 32 N 4i 4.64 .
12 Zn 4i 33 N 4i 1.96 .
12 Zn 4i 34 N 4i 3.39 .
12 Zn 4i 35 N 4i 4.00 .
12 Zn 4i 36 N 4i 2.01 .
12 Zn 4i 37 N 4i 3.49 .
12 Zn 4i 38 N 4i 6.57 .
13 Zn 4i 14 Zn 4i 6.89 .
13 Zn 4i 15 Zn 4i 3.13 .
13 Zn 4i 16 Zn 4i 4.35 .
13 Zn 4i 17 Fe 2d 3.13 .
13 Zn 4i 18 Fe 2d 5.71 .
13 Zn 4i 19 Fe 4i 8.36 .
13 Zn 4i 20 Fe 4i 8.62 .
13 Zn 4i 21 Fe 4i 5.29 .
13 Zn 4i 22 Fe 4i 3.14 .
13 Zn 4i 23 N 4i 5.27 .
13 Zn 4i 24 N 4i 9.78 .
13 Zn 4i 25 N 4i 5.07 .
13 Zn 4i 26 N 4i 8.60 .
13 Zn 4i 27 N 4i 7.48 .
13 Zn 4i 28 N 4i 6.96 .
13 Zn 4i 29 N 4i 1.94 .
13 Zn 4i 30 N 4i 8.55 .
13 Zn 4i 31 N 4i 5.76 .
13 Zn 4i 32 N 4i 1.98 .
13 Zn 4i 33 N 4i 6.39 .
13 Zn 4i 34 N 4i 4.05 .
13 Zn 4i 35 N 4i 3.52 .
13 Zn 4i 36 N 4i 4.30 .
13 Zn 4i 37 N 4i 9.07 .
13 Zn 4i 38 N 4i 3.85 .
14 Zn 4i 15 Zn 4i 4.35 .
14 Zn 4i 16 Zn 4i 3.13 .
14 Zn 4i 17 Fe 2d 8.62 .
14 Zn 4i 18 Fe 2d 8.36 .
14 Zn 4i 19 Fe 4i 5.71 .
14 Zn 4i 20 Fe 4i 3.13 .
14 Zn 4i 21 Fe 4i 3.14 .
14 Zn 4i 22 Fe 4i 5.29 .
14 Zn 4i 23 N 4i 9.78 .
14 Zn 4i 24 N 4i 5.27 .
14 Zn 4i 25 N 4i 8.60 .
14 Zn 4i 26 N 4i 5.07 .
14 Zn 4i 27 N 4i 6.96 .
14 Zn 4i 28 N 4i 7.48 .
14 Zn 4i 29 N 4i 8.55 .
14 Zn 4i 30 N 4i 1.94 .
14 Zn 4i 31 N 4i 1.98 .
14 Zn 4i 32 N 4i 5.76 .
14 Zn 4i 33 N 4i 4.05 .
14 Zn 4i 34 N 4i 6.39 .
14 Zn 4i 35 N 4i 4.30 .
14 Zn 4i 36 N 4i 3.52 .
14 Zn 4i 37 N 4i 3.85 .
14 Zn 4i 38 N 4i 9.07 .
15 Zn 4i 16 Zn 4i 3.15 .
15 Zn 4i 17 Fe 2d 4.51 .
15 Zn 4i 18 Fe 2d 7.97 .
15 Zn 4i 19 Fe 4i 9.85 .
15 Zn 4i 20 Fe 4i 6.71 .
15 Zn 4i 21 Fe 4i 3.18 .
15 Zn 4i 22 Fe 4i 2.99 .
15 Zn 4i 23 N 4i 7.59 .
15 Zn 4i 24 N 4i 9.06 .
15 Zn 4i 25 N 4i 7.02 .
15 Zn 4i 26 N 4i 9.27 .
15 Zn 4i 27 N 4i 9.81 .
15 Zn 4i 28 N 4i 8.82 .
15 Zn 4i 29 N 4i 4.42 .
15 Zn 4i 30 N 4i 6.21 .
15 Zn 4i 31 N 4i 3.79 .
15 Zn 4i 32 N 4i 2.00 .
15 Zn 4i 33 N 4i 4.57 .
15 Zn 4i 34 N 4i 3.46 .
15 Zn 4i 35 N 4i 1.98 .
15 Zn 4i 36 N 4i 2.86 .
15 Zn 4i 37 N 4i 6.69 .
15 Zn 4i 38 N 4i 5.29 .
16 Zn 4i 17 Fe 2d 6.71 .
16 Zn 4i 18 Fe 2d 9.85 .
16 Zn 4i 19 Fe 4i 7.97 .
16 Zn 4i 20 Fe 4i 4.51 .
16 Zn 4i 21 Fe 4i 2.99 .
16 Zn 4i 22 Fe 4i 3.18 .
16 Zn 4i 23 N 4i 9.06 .
16 Zn 4i 24 N 4i 7.59 .
16 Zn 4i 25 N 4i 9.27 .
16 Zn 4i 26 N 4i 7.02 .
16 Zn 4i 27 N 4i 8.82 .
16 Zn 4i 28 N 4i 9.81 .
16 Zn 4i 29 N 4i 6.21 .
16 Zn 4i 30 N 4i 4.42 .
16 Zn 4i 31 N 4i 2.00 .
16 Zn 4i 32 N 4i 3.79 .
16 Zn 4i 33 N 4i 3.46 .
16 Zn 4i 34 N 4i 4.57 .
16 Zn 4i 35 N 4i 2.86 .
16 Zn 4i 36 N 4i 1.98 .
16 Zn 4i 37 N 4i 5.29 .
16 Zn 4i 38 N 4i 6.69 .
17 Fe 2d 18 Fe 2d 5.50 .
17 Fe 2d 19 Fe 4i 6.26 .
17 Fe 2d 20 Fe 4i 10.73 .
17 Fe 2d 21 Fe 4i 6.26 .
17 Fe 2d 22 Fe 4i 5.50 .
17 Fe 2d 23 N 4i 4.24 .
17 Fe 2d 24 N 4i 7.46 .
17 Fe 2d 25 N 4i 4.03 .
17 Fe 2d 26 N 4i 7.09 .
17 Fe 2d 27 N 4i 6.85 .
17 Fe 2d 28 N 4i 4.54 .
17 Fe 2d 29 N 4i 1.87 .
17 Fe 2d 30 N 4i 10.14 .
17 Fe 2d 31 N 4i 7.46 .
17 Fe 2d 32 N 4i 4.24 .
17 Fe 2d 33 N 4i 7.09 .
17 Fe 2d 34 N 4i 4.03 .
17 Fe 2d 35 N 4i 4.54 .
17 Fe 2d 36 N 4i 6.85 .
17 Fe 2d 37 N 4i 10.14 .
17 Fe 2d 38 N 4i 1.87 .
18 Fe 2d 19 Fe 4i 4.85 .
18 Fe 2d 20 Fe 4i 6.26 .
18 Fe 2d 21 Fe 4i 10.73 .
18 Fe 2d 22 Fe 4i 7.38 .
18 Fe 2d 23 N 4i 1.81 .
18 Fe 2d 24 N 4i 4.92 .
18 Fe 2d 25 N 4i 1.82 .
18 Fe 2d 26 N 4i 4.16 .
18 Fe 2d 27 N 4i 1.84 .
18 Fe 2d 28 N 4i 4.22 .
18 Fe 2d 29 N 4i 4.37 .
18 Fe 2d 30 N 4i 6.44 .
18 Fe 2d 31 N 4i 9.49 .
18 Fe 2d 32 N 4i 6.36 .
18 Fe 2d 33 N 4i 9.67 .
18 Fe 2d 34 N 4i 7.13 .
18 Fe 2d 35 N 4i 8.92 .
18 Fe 2d 36 N 4i 9.11 .
18 Fe 2d 37 N 4i 6.62 .
18 Fe 2d 38 N 4i 4.83 .
19 Fe 4i 20 Fe 4i 5.50 .
19 Fe 4i 21 Fe 4i 7.38 .
19 Fe 4i 22 Fe 4i 10.73 .
19 Fe 4i 23 N 4i 4.92 .
19 Fe 4i 24 N 4i 1.81 .
19 Fe 4i 25 N 4i 4.16 .
19 Fe 4i 26 N 4i 1.82 .
19 Fe 4i 27 N 4i 4.22 .
19 Fe 4i 28 N 4i 1.84 .
19 Fe 4i 29 N 4i 6.44 .
19 Fe 4i 30 N 4i 4.37 .
19 Fe 4i 31 N 4i 6.36 .
19 Fe 4i 32 N 4i 9.49 .
19 Fe 4i 33 N 4i 7.13 .
19 Fe 4i 34 N 4i 9.67 .
19 Fe 4i 35 N 4i 9.11 .
19 Fe 4i 36 N 4i 8.92 .
19 Fe 4i 37 N 4i 4.83 .
19 Fe 4i 38 N 4i 6.62 .
20 Fe 4i 21 Fe 4i 5.50 .
20 Fe 4i 22 Fe 4i 6.26 .
20 Fe 4i 23 N 4i 7.46 .
20 Fe 4i 24 N 4i 4.24 .
20 Fe 4i 25 N 4i 7.09 .
20 Fe 4i 26 N 4i 4.03 .
20 Fe 4i 27 N 4i 4.54 .
20 Fe 4i 28 N 4i 6.85 .
20 Fe 4i 29 N 4i 10.14 .
20 Fe 4i 30 N 4i 1.87 .
20 Fe 4i 31 N 4i 4.24 .
20 Fe 4i 32 N 4i 7.46 .
20 Fe 4i 33 N 4i 4.03 .
20 Fe 4i 34 N 4i 7.09 .
20 Fe 4i 35 N 4i 6.85 .
20 Fe 4i 36 N 4i 4.54 .
20 Fe 4i 37 N 4i 1.87 .
20 Fe 4i 38 N 4i 10.14 .
21 Fe 4i 22 Fe 4i 4.85 .
21 Fe 4i 23 N 4i 9.49 .
21 Fe 4i 24 N 4i 6.36 .
21 Fe 4i 25 N 4i 9.67 .
21 Fe 4i 26 N 4i 7.13 .
21 Fe 4i 27 N 4i 8.92 .
21 Fe 4i 28 N 4i 9.11 .
21 Fe 4i 29 N 4i 6.62 .
21 Fe 4i 30 N 4i 4.83 .
21 Fe 4i 31 N 4i 1.81 .
21 Fe 4i 32 N 4i 4.92 .
21 Fe 4i 33 N 4i 1.82 .
21 Fe 4i 34 N 4i 4.16 .
21 Fe 4i 35 N 4i 1.84 .
21 Fe 4i 36 N 4i 4.22 .
21 Fe 4i 37 N 4i 4.37 .
21 Fe 4i 38 N 4i 6.44 .
22 Fe 4i 23 N 4i 6.36 .
22 Fe 4i 24 N 4i 9.49 .
22 Fe 4i 25 N 4i 7.13 .
22 Fe 4i 26 N 4i 9.67 .
22 Fe 4i 27 N 4i 9.11 .
22 Fe 4i 28 N 4i 8.92 .
22 Fe 4i 29 N 4i 4.83 .
22 Fe 4i 30 N 4i 6.62 .
22 Fe 4i 31 N 4i 4.92 .
22 Fe 4i 32 N 4i 1.81 .
22 Fe 4i 33 N 4i 4.16 .
22 Fe 4i 34 N 4i 1.82 .
22 Fe 4i 35 N 4i 4.22 .
22 Fe 4i 36 N 4i 1.84 .
22 Fe 4i 37 N 4i 6.44 .
22 Fe 4i 38 N 4i 4.37 .
23 N 4i 24 N 4i 5.18 .
23 N 4i 25 N 4i 3.21 .
23 N 4i 26 N 4i 5.77 .
23 N 4i 27 N 4i 2.96 .
23 N 4i 28 N 4i 3.43 .
23 N 4i 29 N 4i 4.50 .
23 N 4i 30 N 4i 7.95 .
23 N 4i 31 N 4i 10.73 .
23 N 4i 32 N 4i 5.73 .
23 N 4i 33 N 4i 9.73 .
23 N 4i 34 N 4i 5.74 .
23 N 4i 35 N 4i 8.09 .
23 N 4i 36 N 4i 8.18 .
23 N 4i 37 N 4i 7.43 .
23 N 4i 38 N 4i 3.38 .
24 N 4i 25 N 4i 5.77 .
24 N 4i 26 N 4i 3.21 .
24 N 4i 27 N 4i 3.43 .
24 N 4i 28 N 4i 2.96 .
24 N 4i 29 N 4i 7.95 .
24 N 4i 30 N 4i 4.50 .
24 N 4i 31 N 4i 5.73 .
24 N 4i 32 N 4i 10.73 .
24 N 4i 33 N 4i 5.74 .
24 N 4i 34 N 4i 9.73 .
24 N 4i 35 N 4i 8.18 .
24 N 4i 36 N 4i 8.09 .
24 N 4i 37 N 4i 3.38 .
24 N 4i 38 N 4i 7.43 .
25 N 4i 26 N 4i 4.21 .
25 N 4i 27 N 4i 3.28 .
25 N 4i 28 N 4i 3.41 .
25 N 4i 29 N 4i 3.42 .
25 N 4i 30 N 4i 6.78 .
25 N 4i 31 N 4i 9.73 .
25 N 4i 32 N 4i 5.74 .
25 N 4i 33 N 4i 10.73 .
25 N 4i 34 N 4i 7.29 .
25 N 4i 35 N 4i 7.88 .
25 N 4i 36 N 4i 8.68 .
25 N 4i 37 N 4i 7.84 .
25 N 4i 38 N 4i 5.27 .
26 N 4i 27 N 4i 3.41 .
26 N 4i 28 N 4i 3.28 .
26 N 4i 29 N 4i 6.78 .
26 N 4i 30 N 4i 3.42 .
26 N 4i 31 N 4i 5.74 .
26 N 4i 32 N 4i 9.73 .
26 N 4i 33 N 4i 7.29 .
26 N 4i 34 N 4i 10.73 .
26 N 4i 35 N 4i 8.68 .
26 N 4i 36 N 4i 7.88 .
26 N 4i 37 N 4i 5.27 .
26 N 4i 38 N 4i 7.84 .
27 N 4i 28 N 4i 3.77 .
27 N 4i 29 N 4i 6.09 .
27 N 4i 30 N 4i 5.02 .
27 N 4i 31 N 4i 8.09 .
27 N 4i 32 N 4i 8.18 .
27 N 4i 33 N 4i 7.88 .
27 N 4i 34 N 4i 8.68 .
27 N 4i 35 N 4i 10.73 .
27 N 4i 36 N 4i 9.07 .
27 N 4i 37 N 4i 4.78 .
27 N 4i 38 N 4i 6.11 .
28 N 4i 29 N 4i 5.02 .
28 N 4i 30 N 4i 6.09 .
28 N 4i 31 N 4i 8.18 .
28 N 4i 32 N 4i 8.09 .
28 N 4i 33 N 4i 8.68 .
28 N 4i 34 N 4i 7.88 .
28 N 4i 35 N 4i 9.07 .
28 N 4i 36 N 4i 10.73 .
28 N 4i 37 N 4i 6.11 .
28 N 4i 38 N 4i 4.78 .
29 N 4i 30 N 4i 9.88 .
29 N 4i 31 N 4i 7.43 .
29 N 4i 32 N 4i 3.38 .
29 N 4i 33 N 4i 7.84 .
29 N 4i 34 N 4i 5.27 .
29 N 4i 35 N 4i 4.78 .
29 N 4i 36 N 4i 6.11 .
29 N 4i 37 N 4i 10.73 .
29 N 4i 38 N 4i 3.73 .
30 N 4i 31 N 4i 3.38 .
30 N 4i 32 N 4i 7.43 .
30 N 4i 33 N 4i 5.27 .
30 N 4i 34 N 4i 7.84 .
30 N 4i 35 N 4i 6.11 .
30 N 4i 36 N 4i 4.78 .
30 N 4i 37 N 4i 3.73 .
30 N 4i 38 N 4i 10.73 .
31 N 4i 32 N 4i 5.18 .
31 N 4i 33 N 4i 3.21 .
31 N 4i 34 N 4i 5.77 .
31 N 4i 35 N 4i 2.96 .
31 N 4i 36 N 4i 3.43 .
31 N 4i 37 N 4i 4.50 .
31 N 4i 38 N 4i 7.95 .
32 N 4i 33 N 4i 5.77 .
32 N 4i 34 N 4i 3.21 .
32 N 4i 35 N 4i 3.43 .
32 N 4i 36 N 4i 2.96 .
32 N 4i 37 N 4i 7.95 .
32 N 4i 38 N 4i 4.50 .
33 N 4i 34 N 4i 4.21 .
33 N 4i 35 N 4i 3.28 .
33 N 4i 36 N 4i 3.41 .
33 N 4i 37 N 4i 3.42 .
33 N 4i 38 N 4i 6.78 .
34 N 4i 35 N 4i 3.41 .
34 N 4i 36 N 4i 3.28 .
34 N 4i 37 N 4i 6.78 .
34 N 4i 38 N 4i 3.42 .
35 N 4i 36 N 4i 3.77 .
35 N 4i 37 N 4i 6.09 .
35 N 4i 38 N 4i 5.02 .
36 N 4i 37 N 4i 5.02 .
36 N 4i 38 N 4i 6.09 .
37 N 4i 38 N 4i 9.88 .
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:


Diagram is not available for this entry.

Individual exchange parameters:


Diagram is not available for this entry.

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-1246727
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