Material:

Cr8Fe3N8

ID:

MMD-2320

Explore database:

Compounds with the same formula: Cr8Fe3N8 (1 entry found)
Compounds with the same elements: Cr-Fe-N (9 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

Cr8Fe3N8

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)

16.0398

b (Å)

3.9362

c (Å)

6.0288

α (deg.)

90.000

β (deg.)

109.361

γ (deg.)

90.000

Volume (Å3)

359.107

Density (g/cm3)

6.433

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-185.8 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: Cr8Fe3N8

1 entry found

Compounds with the same elements: Cr-Fe-N

9 entries found

Binary compounds in Cr-Fe system

8 entries found

Binary compounds in Cr-N system

85 entries found

Binary compounds in Fe-N system

38 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

14.69 μB/cell

Averaged magnetic moment

0.39 μB/atom

Magnetic polarization, Js = μ0Ms

0.48 T (= 382.0 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 Cr 4i 0.968435 0.000000 0.736995 0.04 . .
2 Cr 4i 0.531565 0.500000 0.263005 0.04 . .
3 Cr 4i 0.651709 0.000000 0.469990 1.01 . .
4 Cr 4i 0.848291 0.500000 0.530010 1.01 . .
5 Cr 4i 0.590498 0.000000 0.954704 1.42 . .
6 Cr 4i 0.909502 0.500000 0.045296 1.42 . .
7 Cr 4i 0.717906 0.500000 0.838394 1.21 . .
8 Cr 4i 0.782094 0.000000 0.161606 1.21 . .
9 Cr 4i 0.468435 0.500000 0.736995 0.04 . .
10 Cr 4i 0.031565 0.000000 0.263005 0.04 . .
11 Cr 4i 0.151709 0.500000 0.469990 1.01 . .
12 Cr 4i 0.348291 0.000000 0.530010 1.01 . .
13 Cr 4i 0.090498 0.500000 0.954704 1.42 . .
14 Cr 4i 0.409502 0.000000 0.045296 1.42 . .
15 Cr 4i 0.217906 0.000000 0.838394 1.21 . .
16 Cr 4i 0.282094 0.500000 0.161606 1.21 . .
17 Fe 2d 0.000000 0.500000 0.500000 0.85 . .
18 Fe 2d 0.816375 0.000000 0.784072 -0.92 . .
19 Fe 4i 0.683625 0.500000 0.215928 -0.92 . .
20 Fe 4i 0.500000 0.000000 0.500000 0.85 . .
21 Fe 4i 0.316375 0.500000 0.784072 -0.92 . .
22 Fe 4i 0.183625 0.000000 0.215928 -0.92 . .
23 N 4i 0.895930 0.000000 0.091547 -0.06 . .
24 N 4i 0.604070 0.500000 0.908453 -0.06 . .
25 N 4i 0.844600 0.000000 0.511969 -0.02 . .
26 N 4i 0.655400 0.500000 0.488031 -0.02 . .
27 N 4i 0.700392 0.000000 0.818079 -0.04 . .
28 N 4i 0.799608 0.500000 0.181921 -0.04 . .
29 N 4i 0.965234 0.500000 0.769081 -0.05 . .
30 N 4i 0.534766 0.000000 0.230919 -0.05 . .
31 N 4i 0.395930 0.500000 0.091547 -0.06 . .
32 N 4i 0.104070 0.000000 0.908453 -0.06 . .
33 N 4i 0.344600 0.500000 0.511969 -0.02 . .
34 N 4i 0.155400 0.000000 0.488031 -0.02 . .
35 N 4i 0.200392 0.500000 0.818079 -0.04 . .
36 N 4i 0.299608 0.000000 0.181921 -0.04 . .
37 N 4i 0.465234 0.000000 0.769081 -0.05 . .
38 N 4i 0.034766 0.500000 0.230919 -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 Cr 4i 2 Cr 4i 6.92 .
1 Cr 4i 3 Cr 4i 4.79 .
1 Cr 4i 4 Cr 4i 2.75 .
1 Cr 4i 5 Cr 4i 6.33 .
1 Cr 4i 6 Cr 4i 3.06 .
1 Cr 4i 7 Cr 4i 4.69 .
1 Cr 4i 8 Cr 4i 3.75 .
1 Cr 4i 9 Cr 4i 8.26 .
1 Cr 4i 10 Cr 4i 2.99 .
1 Cr 4i 11 Cr 4i 4.27 .
1 Cr 4i 12 Cr 4i 6.38 .
1 Cr 4i 13 Cr 4i 2.78 .
1 Cr 4i 14 Cr 4i 6.69 .
1 Cr 4i 15 Cr 4i 3.84 .
1 Cr 4i 16 Cr 4i 5.22 .
1 Cr 4i 17 Fe 2d 2.58 .
1 Cr 4i 18 Fe 2d 2.55 .
1 Cr 4i 19 Fe 4i 5.01 .
1 Cr 4i 20 Fe 4i 7.17 .
1 Cr 4i 21 Fe 4i 5.84 .
1 Cr 4i 22 Fe 4i 3.69 .
1 Cr 4i 23 N 4i 2.75 .
1 Cr 4i 24 N 4i 6.57 .
1 Cr 4i 25 N 4i 2.00 .
1 Cr 4i 26 N 4i 5.13 .
1 Cr 4i 27 N 4i 4.49 .
1 Cr 4i 28 N 4i 4.05 .
1 Cr 4i 29 N 4i 1.98 .
1 Cr 4i 30 N 4i 6.60 .
1 Cr 4i 31 N 4i 6.76 .
1 Cr 4i 32 N 4i 2.08 .
1 Cr 4i 33 N 4i 6.59 .
1 Cr 4i 34 N 4i 3.77 .
1 Cr 4i 35 N 4i 4.09 .
1 Cr 4i 36 N 4i 5.10 .
1 Cr 4i 37 N 4i 7.91 .
1 Cr 4i 38 N 4i 3.43 .
2 Cr 4i 3 Cr 4i 2.75 .
2 Cr 4i 4 Cr 4i 4.79 .
2 Cr 4i 5 Cr 4i 3.06 .
2 Cr 4i 6 Cr 4i 6.33 .
2 Cr 4i 7 Cr 4i 3.75 .
2 Cr 4i 8 Cr 4i 4.69 .
2 Cr 4i 9 Cr 4i 2.99 .
2 Cr 4i 10 Cr 4i 8.26 .
2 Cr 4i 11 Cr 4i 6.38 .
2 Cr 4i 12 Cr 4i 4.27 .
2 Cr 4i 13 Cr 4i 6.69 .
2 Cr 4i 14 Cr 4i 2.78 .
2 Cr 4i 15 Cr 4i 5.22 .
2 Cr 4i 16 Cr 4i 3.84 .
2 Cr 4i 17 Fe 2d 7.17 .
2 Cr 4i 18 Fe 2d 5.01 .
2 Cr 4i 19 Fe 4i 2.55 .
2 Cr 4i 20 Fe 4i 2.58 .
2 Cr 4i 21 Fe 4i 3.69 .
2 Cr 4i 22 Fe 4i 5.84 .
2 Cr 4i 23 N 4i 6.57 .
2 Cr 4i 24 N 4i 2.75 .
2 Cr 4i 25 N 4i 5.13 .
2 Cr 4i 26 N 4i 2.00 .
2 Cr 4i 27 N 4i 4.05 .
2 Cr 4i 28 N 4i 4.49 .
2 Cr 4i 29 N 4i 6.60 .
2 Cr 4i 30 N 4i 1.98 .
2 Cr 4i 31 N 4i 2.08 .
2 Cr 4i 32 N 4i 6.76 .
2 Cr 4i 33 N 4i 3.77 .
2 Cr 4i 34 N 4i 6.59 .
2 Cr 4i 35 N 4i 5.10 .
2 Cr 4i 36 N 4i 4.09 .
2 Cr 4i 37 N 4i 3.43 .
2 Cr 4i 38 N 4i 7.91 .
3 Cr 4i 4 Cr 4i 3.63 .
3 Cr 4i 5 Cr 4i 2.93 .
3 Cr 4i 6 Cr 4i 4.85 .
3 Cr 4i 7 Cr 4i 2.89 .
3 Cr 4i 8 Cr 4i 3.23 .
3 Cr 4i 9 Cr 4i 4.27 .
3 Cr 4i 10 Cr 4i 6.38 .
3 Cr 4i 11 Cr 4i 8.26 .
3 Cr 4i 12 Cr 4i 5.00 .
3 Cr 4i 13 Cr 4i 6.95 .
3 Cr 4i 14 Cr 4i 3.88 .
3 Cr 4i 15 Cr 4i 6.73 .
3 Cr 4i 16 Cr 4i 5.93 .
3 Cr 4i 17 Fe 2d 5.87 .
3 Cr 4i 18 Fe 2d 2.69 .
3 Cr 4i 19 Fe 4i 2.65 .
3 Cr 4i 20 Fe 4i 2.50 .
3 Cr 4i 21 Fe 4i 5.93 .
3 Cr 4i 22 Fe 4i 7.15 .
3 Cr 4i 23 N 4i 4.43 .
3 Cr 4i 24 N 4i 3.58 .
3 Cr 4i 25 N 4i 3.02 .
3 Cr 4i 26 N 4i 1.97 .
3 Cr 4i 27 N 4i 1.98 .
3 Cr 4i 28 N 4i 3.90 .
3 Cr 4i 29 N 4i 5.14 .
3 Cr 4i 30 N 4i 1.95 .
3 Cr 4i 31 N 4i 4.44 .
3 Cr 4i 32 N 4i 6.85 .
3 Cr 4i 33 N 4i 5.39 .
3 Cr 4i 34 N 4i 8.00 .
3 Cr 4i 35 N 4i 7.27 .
3 Cr 4i 36 N 4i 5.33 .
3 Cr 4i 37 N 4i 3.97 .
3 Cr 4i 38 N 4i 6.63 .
4 Cr 4i 5 Cr 4i 4.85 .
4 Cr 4i 6 Cr 4i 2.93 .
4 Cr 4i 7 Cr 4i 3.23 .
4 Cr 4i 8 Cr 4i 2.89 .
4 Cr 4i 9 Cr 4i 6.38 .
4 Cr 4i 10 Cr 4i 4.27 .
4 Cr 4i 11 Cr 4i 5.00 .
4 Cr 4i 12 Cr 4i 8.26 .
4 Cr 4i 13 Cr 4i 3.88 .
4 Cr 4i 14 Cr 4i 6.95 .
4 Cr 4i 15 Cr 4i 5.93 .
4 Cr 4i 16 Cr 4i 6.73 .
4 Cr 4i 17 Fe 2d 2.50 .
4 Cr 4i 18 Fe 2d 2.65 .
4 Cr 4i 19 Fe 4i 2.69 .
4 Cr 4i 20 Fe 4i 5.87 .
4 Cr 4i 21 Fe 4i 7.15 .
4 Cr 4i 22 Fe 4i 5.93 .
4 Cr 4i 23 N 4i 3.58 .
4 Cr 4i 24 N 4i 4.43 .
4 Cr 4i 25 N 4i 1.97 .
4 Cr 4i 26 N 4i 3.02 .
4 Cr 4i 27 N 4i 3.90 .
4 Cr 4i 28 N 4i 1.98 .
4 Cr 4i 29 N 4i 1.95 .
4 Cr 4i 30 N 4i 5.14 .
4 Cr 4i 31 N 4i 6.85 .
4 Cr 4i 32 N 4i 4.44 .
4 Cr 4i 33 N 4i 8.00 .
4 Cr 4i 34 N 4i 5.39 .
4 Cr 4i 35 N 4i 5.33 .
4 Cr 4i 36 N 4i 7.27 .
4 Cr 4i 37 N 4i 6.63 .
4 Cr 4i 38 N 4i 3.97 .
5 Cr 4i 6 Cr 4i 5.34 .
5 Cr 4i 7 Cr 4i 3.08 .
5 Cr 4i 8 Cr 4i 2.91 .
5 Cr 4i 9 Cr 4i 2.78 .
5 Cr 4i 10 Cr 4i 6.69 .
5 Cr 4i 11 Cr 4i 6.95 .
5 Cr 4i 12 Cr 4i 3.88 .
5 Cr 4i 13 Cr 4i 8.26 .
5 Cr 4i 14 Cr 4i 3.13 .
5 Cr 4i 15 Cr 4i 5.78 .
5 Cr 4i 16 Cr 4i 5.83 .
5 Cr 4i 17 Fe 2d 6.60 .
5 Cr 4i 18 Fe 2d 4.08 .
5 Cr 4i 19 Fe 4i 2.65 .
5 Cr 4i 20 Fe 4i 2.64 .
5 Cr 4i 21 Fe 4i 4.61 .
5 Cr 4i 22 Fe 4i 6.57 .
5 Cr 4i 23 N 4i 4.69 .
5 Cr 4i 24 N 4i 2.01 .
5 Cr 4i 25 N 4i 4.34 .
5 Cr 4i 26 N 4i 3.62 .
5 Cr 4i 27 N 4i 2.18 .
5 Cr 4i 28 N 4i 3.74 .
5 Cr 4i 29 N 4i 6.67 .
5 Cr 4i 30 N 4i 2.14 .
5 Cr 4i 31 N 4i 4.00 .
5 Cr 4i 32 N 4i 7.71 .
5 Cr 4i 33 N 4i 4.42 .
5 Cr 4i 34 N 4i 6.60 .
5 Cr 4i 35 N 4i 6.35 .
5 Cr 4i 36 N 4i 5.28 .
5 Cr 4i 37 N 4i 1.95 .
5 Cr 4i 38 N 4i 7.04 .
6 Cr 4i 7 Cr 4i 2.91 .
6 Cr 4i 8 Cr 4i 3.08 .
6 Cr 4i 9 Cr 4i 6.69 .
6 Cr 4i 10 Cr 4i 2.78 .
6 Cr 4i 11 Cr 4i 3.88 .
6 Cr 4i 12 Cr 4i 6.95 .
6 Cr 4i 13 Cr 4i 3.13 .
6 Cr 4i 14 Cr 4i 8.26 .
6 Cr 4i 15 Cr 4i 5.83 .
6 Cr 4i 16 Cr 4i 5.78 .
6 Cr 4i 17 Fe 2d 2.64 .
6 Cr 4i 18 Fe 2d 2.65 .
6 Cr 4i 19 Fe 4i 4.08 .
6 Cr 4i 20 Fe 4i 6.60 .
6 Cr 4i 21 Fe 4i 6.57 .
6 Cr 4i 22 Fe 4i 4.61 .
6 Cr 4i 23 N 4i 2.01 .
6 Cr 4i 24 N 4i 4.69 .
6 Cr 4i 25 N 4i 3.62 .
6 Cr 4i 26 N 4i 4.34 .
6 Cr 4i 27 N 4i 3.74 .
6 Cr 4i 28 N 4i 2.18 .
6 Cr 4i 29 N 4i 2.14 .
6 Cr 4i 30 N 4i 6.67 .
6 Cr 4i 31 N 4i 7.71 .
6 Cr 4i 32 N 4i 4.00 .
6 Cr 4i 33 N 4i 6.60 .
6 Cr 4i 34 N 4i 4.42 .
6 Cr 4i 35 N 4i 5.28 .
6 Cr 4i 36 N 4i 6.35 .
6 Cr 4i 37 N 4i 7.04 .
6 Cr 4i 38 N 4i 1.95 .
7 Cr 4i 8 Cr 4i 2.72 .
7 Cr 4i 9 Cr 4i 3.84 .
7 Cr 4i 10 Cr 4i 5.22 .
7 Cr 4i 11 Cr 4i 6.73 .
7 Cr 4i 12 Cr 4i 5.93 .
7 Cr 4i 13 Cr 4i 5.78 .
7 Cr 4i 14 Cr 4i 5.83 .
7 Cr 4i 15 Cr 4i 8.26 .
7 Cr 4i 16 Cr 4i 6.83 .
7 Cr 4i 17 Fe 2d 4.94 .
7 Cr 4i 18 Fe 2d 2.61 .
7 Cr 4i 19 Fe 4i 2.51 .
7 Cr 4i 20 Fe 4i 3.94 .
7 Cr 4i 21 Fe 4i 6.34 .
7 Cr 4i 22 Fe 4i 7.32 .
7 Cr 4i 23 N 4i 3.39 .
7 Cr 4i 24 N 4i 2.01 .
7 Cr 4i 25 N 4i 3.81 .
7 Cr 4i 26 N 4i 2.02 .
7 Cr 4i 27 N 4i 1.99 .
7 Cr 4i 28 N 4i 2.05 .
7 Cr 4i 29 N 4i 4.12 .
7 Cr 4i 30 N 4i 4.33 .
7 Cr 4i 31 N 4i 5.61 .
7 Cr 4i 32 N 4i 6.38 .
7 Cr 4i 33 N 4i 5.65 .
7 Cr 4i 34 N 4i 7.09 .
7 Cr 4i 35 N 4i 7.78 .
7 Cr 4i 36 N 4i 6.85 .
7 Cr 4i 37 N 4i 4.40 .
7 Cr 4i 38 N 4i 4.84 .
8 Cr 4i 9 Cr 4i 5.22 .
8 Cr 4i 10 Cr 4i 3.84 .
8 Cr 4i 11 Cr 4i 5.93 .
8 Cr 4i 12 Cr 4i 6.73 .
8 Cr 4i 13 Cr 4i 5.83 .
8 Cr 4i 14 Cr 4i 5.78 .
8 Cr 4i 15 Cr 4i 6.83 .
8 Cr 4i 16 Cr 4i 8.26 .
8 Cr 4i 17 Fe 2d 3.94 .
8 Cr 4i 18 Fe 2d 2.51 .
8 Cr 4i 19 Fe 4i 2.61 .
8 Cr 4i 20 Fe 4i 4.94 .
8 Cr 4i 21 Fe 4i 7.32 .
8 Cr 4i 22 Fe 4i 6.34 .
8 Cr 4i 23 N 4i 2.01 .
8 Cr 4i 24 N 4i 3.39 .
8 Cr 4i 25 N 4i 2.02 .
8 Cr 4i 26 N 4i 3.81 .
8 Cr 4i 27 N 4i 2.05 .
8 Cr 4i 28 N 4i 1.99 .
8 Cr 4i 29 N 4i 4.33 .
8 Cr 4i 30 N 4i 4.12 .
8 Cr 4i 31 N 4i 6.38 .
8 Cr 4i 32 N 4i 5.61 .
8 Cr 4i 33 N 4i 7.09 .
8 Cr 4i 34 N 4i 5.65 .
8 Cr 4i 35 N 4i 6.85 .
8 Cr 4i 36 N 4i 7.78 .
8 Cr 4i 37 N 4i 4.84 .
8 Cr 4i 38 N 4i 4.40 .
9 Cr 4i 10 Cr 4i 6.92 .
9 Cr 4i 11 Cr 4i 4.79 .
9 Cr 4i 12 Cr 4i 2.75 .
9 Cr 4i 13 Cr 4i 6.33 .
9 Cr 4i 14 Cr 4i 3.06 .
9 Cr 4i 15 Cr 4i 4.69 .
9 Cr 4i 16 Cr 4i 3.75 .
9 Cr 4i 17 Fe 2d 7.17 .
9 Cr 4i 18 Fe 2d 5.84 .
9 Cr 4i 19 Fe 4i 3.69 .
9 Cr 4i 20 Fe 4i 2.58 .
9 Cr 4i 21 Fe 4i 2.55 .
9 Cr 4i 22 Fe 4i 5.01 .
9 Cr 4i 23 N 4i 6.76 .
9 Cr 4i 24 N 4i 2.08 .
9 Cr 4i 25 N 4i 6.59 .
9 Cr 4i 26 N 4i 3.77 .
9 Cr 4i 27 N 4i 4.09 .
9 Cr 4i 28 N 4i 5.10 .
9 Cr 4i 29 N 4i 7.91 .
9 Cr 4i 30 N 4i 3.43 .
9 Cr 4i 31 N 4i 2.75 .
9 Cr 4i 32 N 4i 6.57 .
9 Cr 4i 33 N 4i 2.00 .
9 Cr 4i 34 N 4i 5.13 .
9 Cr 4i 35 N 4i 4.49 .
9 Cr 4i 36 N 4i 4.05 .
9 Cr 4i 37 N 4i 1.98 .
9 Cr 4i 38 N 4i 6.60 .
10 Cr 4i 11 Cr 4i 2.75 .
10 Cr 4i 12 Cr 4i 4.79 .
10 Cr 4i 13 Cr 4i 3.06 .
10 Cr 4i 14 Cr 4i 6.33 .
10 Cr 4i 15 Cr 4i 3.75 .
10 Cr 4i 16 Cr 4i 4.69 .
10 Cr 4i 17 Fe 2d 2.58 .
10 Cr 4i 18 Fe 2d 3.69 .
10 Cr 4i 19 Fe 4i 5.84 .
10 Cr 4i 20 Fe 4i 7.17 .
10 Cr 4i 21 Fe 4i 5.01 .
10 Cr 4i 22 Fe 4i 2.55 .
10 Cr 4i 23 N 4i 2.08 .
10 Cr 4i 24 N 4i 6.76 .
10 Cr 4i 25 N 4i 3.77 .
10 Cr 4i 26 N 4i 6.59 .
10 Cr 4i 27 N 4i 5.10 .
10 Cr 4i 28 N 4i 4.09 .
10 Cr 4i 29 N 4i 3.43 .
10 Cr 4i 30 N 4i 7.91 .
10 Cr 4i 31 N 4i 6.57 .
10 Cr 4i 32 N 4i 2.75 .
10 Cr 4i 33 N 4i 5.13 .
10 Cr 4i 34 N 4i 2.00 .
10 Cr 4i 35 N 4i 4.05 .
10 Cr 4i 36 N 4i 4.49 .
10 Cr 4i 37 N 4i 6.60 .
10 Cr 4i 38 N 4i 1.98 .
11 Cr 4i 12 Cr 4i 3.63 .
11 Cr 4i 13 Cr 4i 2.93 .
11 Cr 4i 14 Cr 4i 4.85 .
11 Cr 4i 15 Cr 4i 2.89 .
11 Cr 4i 16 Cr 4i 3.23 .
11 Cr 4i 17 Fe 2d 2.50 .
11 Cr 4i 18 Fe 2d 5.93 .
11 Cr 4i 19 Fe 4i 7.15 .
11 Cr 4i 20 Fe 4i 5.87 .
11 Cr 4i 21 Fe 4i 2.69 .
11 Cr 4i 22 Fe 4i 2.65 .
11 Cr 4i 23 N 4i 4.44 .
11 Cr 4i 24 N 4i 6.85 .
11 Cr 4i 25 N 4i 5.39 .
11 Cr 4i 26 N 4i 8.00 .
11 Cr 4i 27 N 4i 7.27 .
11 Cr 4i 28 N 4i 5.33 .
11 Cr 4i 29 N 4i 3.97 .
11 Cr 4i 30 N 4i 6.63 .
11 Cr 4i 31 N 4i 4.43 .
11 Cr 4i 32 N 4i 3.58 .
11 Cr 4i 33 N 4i 3.02 .
11 Cr 4i 34 N 4i 1.97 .
11 Cr 4i 35 N 4i 1.98 .
11 Cr 4i 36 N 4i 3.90 .
11 Cr 4i 37 N 4i 5.14 .
11 Cr 4i 38 N 4i 1.95 .
12 Cr 4i 13 Cr 4i 4.85 .
12 Cr 4i 14 Cr 4i 2.93 .
12 Cr 4i 15 Cr 4i 3.23 .
12 Cr 4i 16 Cr 4i 2.89 .
12 Cr 4i 17 Fe 2d 5.87 .
12 Cr 4i 18 Fe 2d 7.15 .
12 Cr 4i 19 Fe 4i 5.93 .
12 Cr 4i 20 Fe 4i 2.50 .
12 Cr 4i 21 Fe 4i 2.65 .
12 Cr 4i 22 Fe 4i 2.69 .
12 Cr 4i 23 N 4i 6.85 .
12 Cr 4i 24 N 4i 4.44 .
12 Cr 4i 25 N 4i 8.00 .
12 Cr 4i 26 N 4i 5.39 .
12 Cr 4i 27 N 4i 5.33 .
12 Cr 4i 28 N 4i 7.27 .
12 Cr 4i 29 N 4i 6.63 .
12 Cr 4i 30 N 4i 3.97 .
12 Cr 4i 31 N 4i 3.58 .
12 Cr 4i 32 N 4i 4.43 .
12 Cr 4i 33 N 4i 1.97 .
12 Cr 4i 34 N 4i 3.02 .
12 Cr 4i 35 N 4i 3.90 .
12 Cr 4i 36 N 4i 1.98 .
12 Cr 4i 37 N 4i 1.95 .
12 Cr 4i 38 N 4i 5.14 .
13 Cr 4i 14 Cr 4i 5.34 .
13 Cr 4i 15 Cr 4i 3.08 .
13 Cr 4i 16 Cr 4i 2.91 .
13 Cr 4i 17 Fe 2d 2.64 .
13 Cr 4i 18 Fe 2d 4.61 .
13 Cr 4i 19 Fe 4i 6.57 .
13 Cr 4i 20 Fe 4i 6.60 .
13 Cr 4i 21 Fe 4i 4.08 .
13 Cr 4i 22 Fe 4i 2.65 .
13 Cr 4i 23 N 4i 4.00 .
13 Cr 4i 24 N 4i 7.71 .
13 Cr 4i 25 N 4i 4.42 .
13 Cr 4i 26 N 4i 6.60 .
13 Cr 4i 27 N 4i 6.35 .
13 Cr 4i 28 N 4i 5.28 .
13 Cr 4i 29 N 4i 1.95 .
13 Cr 4i 30 N 4i 7.04 .
13 Cr 4i 31 N 4i 4.69 .
13 Cr 4i 32 N 4i 2.01 .
13 Cr 4i 33 N 4i 4.34 .
13 Cr 4i 34 N 4i 3.62 .
13 Cr 4i 35 N 4i 2.18 .
13 Cr 4i 36 N 4i 3.74 .
13 Cr 4i 37 N 4i 6.67 .
13 Cr 4i 38 N 4i 2.14 .
14 Cr 4i 15 Cr 4i 2.91 .
14 Cr 4i 16 Cr 4i 3.08 .
14 Cr 4i 17 Fe 2d 6.60 .
14 Cr 4i 18 Fe 2d 6.57 .
14 Cr 4i 19 Fe 4i 4.61 .
14 Cr 4i 20 Fe 4i 2.64 .
14 Cr 4i 21 Fe 4i 2.65 .
14 Cr 4i 22 Fe 4i 4.08 .
14 Cr 4i 23 N 4i 7.71 .
14 Cr 4i 24 N 4i 4.00 .
14 Cr 4i 25 N 4i 6.60 .
14 Cr 4i 26 N 4i 4.42 .
14 Cr 4i 27 N 4i 5.28 .
14 Cr 4i 28 N 4i 6.35 .
14 Cr 4i 29 N 4i 7.04 .
14 Cr 4i 30 N 4i 1.95 .
14 Cr 4i 31 N 4i 2.01 .
14 Cr 4i 32 N 4i 4.69 .
14 Cr 4i 33 N 4i 3.62 .
14 Cr 4i 34 N 4i 4.34 .
14 Cr 4i 35 N 4i 3.74 .
14 Cr 4i 36 N 4i 2.18 .
14 Cr 4i 37 N 4i 2.14 .
14 Cr 4i 38 N 4i 6.67 .
15 Cr 4i 16 Cr 4i 2.72 .
15 Cr 4i 17 Fe 2d 3.94 .
15 Cr 4i 18 Fe 2d 6.34 .
15 Cr 4i 19 Fe 4i 7.32 .
15 Cr 4i 20 Fe 4i 4.94 .
15 Cr 4i 21 Fe 4i 2.61 .
15 Cr 4i 22 Fe 4i 2.51 .
15 Cr 4i 23 N 4i 5.61 .
15 Cr 4i 24 N 4i 6.38 .
15 Cr 4i 25 N 4i 5.65 .
15 Cr 4i 26 N 4i 7.09 .
15 Cr 4i 27 N 4i 7.78 .
15 Cr 4i 28 N 4i 6.85 .
15 Cr 4i 29 N 4i 4.40 .
15 Cr 4i 30 N 4i 4.84 .
15 Cr 4i 31 N 4i 3.39 .
15 Cr 4i 32 N 4i 2.01 .
15 Cr 4i 33 N 4i 3.81 .
15 Cr 4i 34 N 4i 2.02 .
15 Cr 4i 35 N 4i 1.99 .
15 Cr 4i 36 N 4i 2.05 .
15 Cr 4i 37 N 4i 4.12 .
15 Cr 4i 38 N 4i 4.33 .
16 Cr 4i 17 Fe 2d 4.94 .
16 Cr 4i 18 Fe 2d 7.32 .
16 Cr 4i 19 Fe 4i 6.34 .
16 Cr 4i 20 Fe 4i 3.94 .
16 Cr 4i 21 Fe 4i 2.51 .
16 Cr 4i 22 Fe 4i 2.61 .
16 Cr 4i 23 N 4i 6.38 .
16 Cr 4i 24 N 4i 5.61 .
16 Cr 4i 25 N 4i 7.09 .
16 Cr 4i 26 N 4i 5.65 .
16 Cr 4i 27 N 4i 6.85 .
16 Cr 4i 28 N 4i 7.78 .
16 Cr 4i 29 N 4i 4.84 .
16 Cr 4i 30 N 4i 4.40 .
16 Cr 4i 31 N 4i 2.01 .
16 Cr 4i 32 N 4i 3.39 .
16 Cr 4i 33 N 4i 2.02 .
16 Cr 4i 34 N 4i 3.81 .
16 Cr 4i 35 N 4i 2.05 .
16 Cr 4i 36 N 4i 1.99 .
16 Cr 4i 37 N 4i 4.33 .
16 Cr 4i 38 N 4i 4.12 .
17 Fe 2d 18 Fe 2d 4.34 .
17 Fe 2d 19 Fe 4i 4.79 .
17 Fe 2d 20 Fe 4i 8.26 .
17 Fe 2d 21 Fe 4i 4.79 .
17 Fe 2d 22 Fe 4i 4.34 .
17 Fe 2d 23 N 4i 3.16 .
17 Fe 2d 24 N 4i 6.17 .
17 Fe 2d 25 N 4i 3.20 .
17 Fe 2d 26 N 4i 5.50 .
17 Fe 2d 27 N 4i 5.55 .
17 Fe 2d 28 N 4i 3.15 .
17 Fe 2d 29 N 4i 1.88 .
17 Fe 2d 30 N 4i 7.36 .
17 Fe 2d 31 N 4i 6.17 .
17 Fe 2d 32 N 4i 3.16 .
17 Fe 2d 33 N 4i 5.50 .
17 Fe 2d 34 N 4i 3.20 .
17 Fe 2d 35 N 4i 3.15 .
17 Fe 2d 36 N 4i 5.55 .
17 Fe 2d 37 N 4i 7.36 .
17 Fe 2d 38 N 4i 1.88 .
18 Fe 2d 19 Fe 4i 3.91 .
18 Fe 2d 20 Fe 4i 4.79 .
18 Fe 2d 21 Fe 4i 8.26 .
18 Fe 2d 22 Fe 4i 5.60 .
18 Fe 2d 23 N 4i 1.87 .
18 Fe 2d 24 N 4i 4.21 .
18 Fe 2d 25 N 4i 1.84 .
18 Fe 2d 26 N 4i 3.27 .
18 Fe 2d 27 N 4i 1.94 .
18 Fe 2d 28 N 4i 3.18 .
18 Fe 2d 29 N 4i 3.12 .
18 Fe 2d 30 N 4i 4.64 .
18 Fe 2d 31 N 4i 6.94 .
18 Fe 2d 32 N 4i 4.42 .
18 Fe 2d 33 N 4i 7.46 .
18 Fe 2d 34 N 4i 5.68 .
18 Fe 2d 35 N 4i 6.40 .
18 Fe 2d 36 N 4i 7.31 .
18 Fe 2d 37 N 4i 5.60 .
18 Fe 2d 38 N 4i 4.14 .
19 Fe 4i 20 Fe 4i 4.34 .
19 Fe 4i 21 Fe 4i 5.60 .
19 Fe 4i 22 Fe 4i 8.26 .
19 Fe 4i 23 N 4i 4.21 .
19 Fe 4i 24 N 4i 1.87 .
19 Fe 4i 25 N 4i 3.27 .
19 Fe 4i 26 N 4i 1.84 .
19 Fe 4i 27 N 4i 3.18 .
19 Fe 4i 28 N 4i 1.94 .
19 Fe 4i 29 N 4i 4.64 .
19 Fe 4i 30 N 4i 3.12 .
19 Fe 4i 31 N 4i 4.42 .
19 Fe 4i 32 N 4i 6.94 .
19 Fe 4i 33 N 4i 5.68 .
19 Fe 4i 34 N 4i 7.46 .
19 Fe 4i 35 N 4i 7.31 .
19 Fe 4i 36 N 4i 6.40 .
19 Fe 4i 37 N 4i 4.14 .
19 Fe 4i 38 N 4i 5.60 .
20 Fe 4i 21 Fe 4i 4.34 .
20 Fe 4i 22 Fe 4i 4.79 .
20 Fe 4i 23 N 4i 6.17 .
20 Fe 4i 24 N 4i 3.16 .
20 Fe 4i 25 N 4i 5.50 .
20 Fe 4i 26 N 4i 3.20 .
20 Fe 4i 27 N 4i 3.15 .
20 Fe 4i 28 N 4i 5.55 .
20 Fe 4i 29 N 4i 7.36 .
20 Fe 4i 30 N 4i 1.88 .
20 Fe 4i 31 N 4i 3.16 .
20 Fe 4i 32 N 4i 6.17 .
20 Fe 4i 33 N 4i 3.20 .
20 Fe 4i 34 N 4i 5.50 .
20 Fe 4i 35 N 4i 5.55 .
20 Fe 4i 36 N 4i 3.15 .
20 Fe 4i 37 N 4i 1.88 .
20 Fe 4i 38 N 4i 7.36 .
21 Fe 4i 22 Fe 4i 3.91 .
21 Fe 4i 23 N 4i 6.94 .
21 Fe 4i 24 N 4i 4.42 .
21 Fe 4i 25 N 4i 7.46 .
21 Fe 4i 26 N 4i 5.68 .
21 Fe 4i 27 N 4i 6.40 .
21 Fe 4i 28 N 4i 7.31 .
21 Fe 4i 29 N 4i 5.60 .
21 Fe 4i 30 N 4i 4.14 .
21 Fe 4i 31 N 4i 1.87 .
21 Fe 4i 32 N 4i 4.21 .
21 Fe 4i 33 N 4i 1.84 .
21 Fe 4i 34 N 4i 3.27 .
21 Fe 4i 35 N 4i 1.94 .
21 Fe 4i 36 N 4i 3.18 .
21 Fe 4i 37 N 4i 3.12 .
21 Fe 4i 38 N 4i 4.64 .
22 Fe 4i 23 N 4i 4.42 .
22 Fe 4i 24 N 4i 6.94 .
22 Fe 4i 25 N 4i 5.68 .
22 Fe 4i 26 N 4i 7.46 .
22 Fe 4i 27 N 4i 7.31 .
22 Fe 4i 28 N 4i 6.40 .
22 Fe 4i 29 N 4i 4.14 .
22 Fe 4i 30 N 4i 5.60 .
22 Fe 4i 31 N 4i 4.21 .
22 Fe 4i 32 N 4i 1.87 .
22 Fe 4i 33 N 4i 3.27 .
22 Fe 4i 34 N 4i 1.84 .
22 Fe 4i 35 N 4i 3.18 .
22 Fe 4i 36 N 4i 1.94 .
22 Fe 4i 37 N 4i 4.64 .
22 Fe 4i 38 N 4i 3.12 .
23 N 4i 24 N 4i 4.86 .
23 N 4i 25 N 4i 2.91 .
23 N 4i 26 N 4i 4.76 .
23 N 4i 27 N 4i 3.02 .
23 N 4i 28 N 4i 2.67 .
23 N 4i 29 N 4i 3.21 .
23 N 4i 30 N 4i 6.12 .
23 N 4i 31 N 4i 8.26 .
23 N 4i 32 N 4i 3.85 .
23 N 4i 33 N 4i 7.07 .
23 N 4i 34 N 4i 4.05 .
23 N 4i 35 N 4i 5.72 .
23 N 4i 36 N 4i 6.32 .
23 N 4i 37 N 4i 6.53 .
23 N 4i 38 N 4i 2.88 .
24 N 4i 25 N 4i 4.76 .
24 N 4i 26 N 4i 2.91 .
24 N 4i 27 N 4i 2.67 .
24 N 4i 28 N 4i 3.02 .
24 N 4i 29 N 4i 6.12 .
24 N 4i 30 N 4i 3.21 .
24 N 4i 31 N 4i 3.85 .
24 N 4i 32 N 4i 8.26 .
24 N 4i 33 N 4i 4.05 .
24 N 4i 34 N 4i 7.07 .
24 N 4i 35 N 4i 6.32 .
24 N 4i 36 N 4i 5.72 .
24 N 4i 37 N 4i 2.88 .
24 N 4i 38 N 4i 6.53 .
25 N 4i 26 N 4i 3.58 .
25 N 4i 27 N 4i 3.40 .
25 N 4i 28 N 4i 2.72 .
25 N 4i 29 N 4i 2.83 .
25 N 4i 30 N 4i 4.69 .
25 N 4i 31 N 4i 7.07 .
25 N 4i 32 N 4i 4.05 .
25 N 4i 33 N 4i 8.26 .
25 N 4i 34 N 4i 5.03 .
25 N 4i 35 N 4i 5.73 .
25 N 4i 36 N 4i 7.07 .
25 N 4i 37 N 4i 6.25 .
25 N 4i 38 N 4i 4.41 .
26 N 4i 27 N 4i 2.72 .
26 N 4i 28 N 4i 3.40 .
26 N 4i 29 N 4i 4.69 .
26 N 4i 30 N 4i 2.83 .
26 N 4i 31 N 4i 4.05 .
26 N 4i 32 N 4i 7.07 .
26 N 4i 33 N 4i 5.03 .
26 N 4i 34 N 4i 8.26 .
26 N 4i 35 N 4i 7.07 .
26 N 4i 36 N 4i 5.73 .
26 N 4i 37 N 4i 4.41 .
26 N 4i 38 N 4i 6.25 .
27 N 4i 28 N 4i 2.98 .
27 N 4i 29 N 4i 4.78 .
27 N 4i 30 N 4i 3.65 .
27 N 4i 31 N 4i 5.72 .
27 N 4i 32 N 4i 6.32 .
27 N 4i 33 N 4i 5.73 .
27 N 4i 34 N 4i 7.07 .
27 N 4i 35 N 4i 8.26 .
27 N 4i 36 N 4i 6.30 .
27 N 4i 37 N 4i 3.68 .
27 N 4i 38 N 4i 5.48 .
28 N 4i 29 N 4i 3.65 .
28 N 4i 30 N 4i 4.78 .
28 N 4i 31 N 4i 6.32 .
28 N 4i 32 N 4i 5.72 .
28 N 4i 33 N 4i 7.07 .
28 N 4i 34 N 4i 5.73 .
28 N 4i 35 N 4i 6.30 .
28 N 4i 36 N 4i 8.26 .
28 N 4i 37 N 4i 5.48 .
28 N 4i 38 N 4i 3.68 .
29 N 4i 30 N 4i 6.87 .
29 N 4i 31 N 4i 6.53 .
29 N 4i 32 N 4i 2.88 .
29 N 4i 33 N 4i 6.25 .
29 N 4i 34 N 4i 4.41 .
29 N 4i 35 N 4i 3.68 .
29 N 4i 36 N 4i 5.48 .
29 N 4i 37 N 4i 8.26 .
29 N 4i 38 N 4i 2.63 .
30 N 4i 31 N 4i 2.88 .
30 N 4i 32 N 4i 6.53 .
30 N 4i 33 N 4i 4.41 .
30 N 4i 34 N 4i 6.25 .
30 N 4i 35 N 4i 5.48 .
30 N 4i 36 N 4i 3.68 .
30 N 4i 37 N 4i 2.63 .
30 N 4i 38 N 4i 8.26 .
31 N 4i 32 N 4i 4.86 .
31 N 4i 33 N 4i 2.91 .
31 N 4i 34 N 4i 4.76 .
31 N 4i 35 N 4i 3.02 .
31 N 4i 36 N 4i 2.67 .
31 N 4i 37 N 4i 3.21 .
31 N 4i 38 N 4i 6.12 .
32 N 4i 33 N 4i 4.76 .
32 N 4i 34 N 4i 2.91 .
32 N 4i 35 N 4i 2.67 .
32 N 4i 36 N 4i 3.02 .
32 N 4i 37 N 4i 6.12 .
32 N 4i 38 N 4i 3.21 .
33 N 4i 34 N 4i 3.58 .
33 N 4i 35 N 4i 3.40 .
33 N 4i 36 N 4i 2.72 .
33 N 4i 37 N 4i 2.83 .
33 N 4i 38 N 4i 4.69 .
34 N 4i 35 N 4i 2.72 .
34 N 4i 36 N 4i 3.40 .
34 N 4i 37 N 4i 4.69 .
34 N 4i 38 N 4i 2.83 .
35 N 4i 36 N 4i 2.98 .
35 N 4i 37 N 4i 4.78 .
35 N 4i 38 N 4i 3.65 .
36 N 4i 37 N 4i 3.65 .
36 N 4i 38 N 4i 4.78 .
37 N 4i 38 N 4i 6.87 .
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-1246813
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