Material:

CrN2

ID:

MMD-3650

Explore database:

Compounds with the same formula: CrN2 (63 entries found)
Compounds with the same elements: Cr-N (85 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

tetragonal

Space group number

92

Hermann-Mauguin

P4_12_12

Hall

P 4abw 2nw

Point group

422

Structure data:

Normalized formula

CrN2

The number of formula units per unit cell

12

The total number of atoms per unit cell

36

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

9.9040

b (Å)

9.9040

c (Å)

9.9280

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

973.832

Density (g/cm3)

1.637

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

316.5 meV/atom

Formation energy above hull

670.2 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: CrN2

63 entries found

Compounds with the same elements: Cr-N

85 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

non-magnetic

Total magnetic moment

0.00 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Cr 4a 0.810465 0.189535 0.750000 0.00 . .
2 Cr 4a 0.189535 0.810465 0.250000 0.00 . .
3 Cr 4a 0.689535 0.689535 0.500000 0.00 . .
4 Cr 4a 0.310465 0.310465 0.000000 0.00 . .
5 Cr 8b 0.866141 0.493227 0.649900 -0.00 . .
6 Cr 8b 0.133859 0.506773 0.149900 -0.00 . .
7 Cr 8b 0.993227 0.633859 0.399900 -0.00 . .
8 Cr 8b 0.006773 0.366141 0.899900 -0.00 . .
9 Cr 8b 0.506773 0.133859 0.850100 -0.00 . .
10 Cr 8b 0.493227 0.866141 0.350100 -0.00 . .
11 Cr 8b 0.633859 0.993227 0.600100 -0.00 . .
12 Cr 8b 0.366141 0.006773 0.100100 -0.00 . .
13 N 8b 0.006590 0.560692 0.550212 0.00 . .
14 N 8b 0.993410 0.439308 0.050212 0.00 . .
15 N 8b 0.060692 0.493410 0.300212 0.00 . .
16 N 8b 0.939308 0.506590 0.800212 0.00 . .
17 N 8b 0.439308 0.993410 0.949788 0.00 . .
18 N 8b 0.560692 0.006590 0.449788 0.00 . .
19 N 8b 0.493410 0.060692 0.699788 0.00 . .
20 N 8b 0.506590 0.939308 0.199788 0.00 . .
21 N 8b 0.701892 0.564970 0.617995 -0.00 . .
22 N 8b 0.298108 0.435030 0.117995 -0.00 . .
23 N 8b 0.064970 0.798108 0.367995 -0.00 . .
24 N 8b 0.935030 0.201892 0.867995 -0.00 . .
25 N 8b 0.435030 0.298108 0.882005 -0.00 . .
26 N 8b 0.564970 0.701892 0.382005 -0.00 . .
27 N 8b 0.798108 0.064970 0.632005 -0.00 . .
28 N 8b 0.201892 0.935030 0.132005 -0.00 . .
29 N 8b 0.821437 0.328252 0.635461 0.00 . .
30 N 8b 0.178563 0.671748 0.135461 0.00 . .
31 N 8b 0.828252 0.678563 0.385461 0.00 . .
32 N 8b 0.171748 0.321437 0.885461 0.00 . .
33 N 8b 0.671748 0.178563 0.864539 0.00 . .
34 N 8b 0.328252 0.821437 0.364539 0.00 . .
35 N 8b 0.678563 0.828252 0.614539 0.00 . .
36 N 8b 0.321437 0.171748 0.114539 0.00 . .
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 4a 2 Cr 4a 7.27 .
1 Cr 4a 3 Cr 4a 5.67 .
1 Cr 4a 4 Cr 4a 5.67 .
1 Cr 4a 5 Cr 8b 3.22 .
1 Cr 4a 6 Cr 8b 5.99 .
1 Cr 4a 7 Cr 8b 5.89 .
1 Cr 4a 8 Cr 8b 3.01 .
1 Cr 4a 9 Cr 8b 3.22 .
1 Cr 4a 10 Cr 8b 5.99 .
1 Cr 4a 11 Cr 8b 3.01 .
1 Cr 4a 12 Cr 8b 5.89 .
1 Cr 4a 13 N 8b 4.61 .
1 Cr 4a 14 N 8b 4.28 .
1 Cr 4a 15 N 8b 5.93 .
1 Cr 4a 16 N 8b 3.43 .
1 Cr 4a 17 N 8b 4.61 .
1 Cr 4a 18 N 8b 4.28 .
1 Cr 4a 19 N 8b 3.43 .
1 Cr 4a 20 N 8b 5.93 .
1 Cr 4a 21 N 8b 4.09 .
1 Cr 4a 22 N 8b 6.53 .
1 Cr 4a 23 N 8b 5.98 .
1 Cr 4a 24 N 8b 1.71 .
1 Cr 4a 25 N 8b 4.09 .
1 Cr 4a 26 N 8b 6.53 .
1 Cr 4a 27 N 8b 1.71 .
1 Cr 4a 28 N 8b 5.98 .
1 Cr 4a 29 N 8b 1.79 .
1 Cr 4a 30 N 8b 7.12 .
1 Cr 4a 31 N 8b 6.05 .
1 Cr 4a 32 N 8b 4.04 .
1 Cr 4a 33 N 8b 1.79 .
1 Cr 4a 34 N 8b 7.12 .
1 Cr 4a 35 N 8b 4.04 .
1 Cr 4a 36 N 8b 6.05 .
2 Cr 4a 3 Cr 4a 5.67 .
2 Cr 4a 4 Cr 4a 5.67 .
2 Cr 4a 5 Cr 8b 5.99 .
2 Cr 4a 6 Cr 8b 3.22 .
2 Cr 4a 7 Cr 8b 3.01 .
2 Cr 4a 8 Cr 8b 5.89 .
2 Cr 4a 9 Cr 8b 5.99 .
2 Cr 4a 10 Cr 8b 3.22 .
2 Cr 4a 11 Cr 8b 5.89 .
2 Cr 4a 12 Cr 8b 3.01 .
2 Cr 4a 13 N 8b 4.28 .
2 Cr 4a 14 N 8b 4.61 .
2 Cr 4a 15 N 8b 3.43 .
2 Cr 4a 16 N 8b 5.93 .
2 Cr 4a 17 N 8b 4.28 .
2 Cr 4a 18 N 8b 4.61 .
2 Cr 4a 19 N 8b 5.93 .
2 Cr 4a 20 N 8b 3.43 .
2 Cr 4a 21 N 8b 6.53 .
2 Cr 4a 22 N 8b 4.09 .
2 Cr 4a 23 N 8b 1.71 .
2 Cr 4a 24 N 8b 5.98 .
2 Cr 4a 25 N 8b 6.53 .
2 Cr 4a 26 N 8b 4.09 .
2 Cr 4a 27 N 8b 5.98 .
2 Cr 4a 28 N 8b 1.71 .
2 Cr 4a 29 N 8b 7.12 .
2 Cr 4a 30 N 8b 1.79 .
2 Cr 4a 31 N 8b 4.04 .
2 Cr 4a 32 N 8b 6.05 .
2 Cr 4a 33 N 8b 7.12 .
2 Cr 4a 34 N 8b 1.79 .
2 Cr 4a 35 N 8b 6.05 .
2 Cr 4a 36 N 8b 4.04 .
3 Cr 4a 4 Cr 4a 7.27 .
3 Cr 4a 5 Cr 8b 3.01 .
3 Cr 4a 6 Cr 8b 5.89 .
3 Cr 4a 7 Cr 8b 3.22 .
3 Cr 4a 8 Cr 8b 5.99 .
3 Cr 4a 9 Cr 8b 5.89 .
3 Cr 4a 10 Cr 8b 3.01 .
3 Cr 4a 11 Cr 8b 3.22 .
3 Cr 4a 12 Cr 8b 5.99 .
3 Cr 4a 13 N 8b 3.43 .
3 Cr 4a 14 N 8b 5.93 .
3 Cr 4a 15 N 8b 4.61 .
3 Cr 4a 16 N 8b 4.28 .
3 Cr 4a 17 N 8b 5.93 .
3 Cr 4a 18 N 8b 3.43 .
3 Cr 4a 19 N 8b 4.61 .
3 Cr 4a 20 N 8b 4.28 .
3 Cr 4a 21 N 8b 1.71 .
3 Cr 4a 22 N 8b 5.98 .
3 Cr 4a 23 N 8b 4.09 .
3 Cr 4a 24 N 8b 6.53 .
3 Cr 4a 25 N 8b 5.98 .
3 Cr 4a 26 N 8b 1.71 .
3 Cr 4a 27 N 8b 4.09 .
3 Cr 4a 28 N 8b 6.53 .
3 Cr 4a 29 N 8b 4.04 .
3 Cr 4a 30 N 8b 6.05 .
3 Cr 4a 31 N 8b 1.79 .
3 Cr 4a 32 N 8b 7.12 .
3 Cr 4a 33 N 8b 6.05 .
3 Cr 4a 34 N 8b 4.04 .
3 Cr 4a 35 N 8b 1.79 .
3 Cr 4a 36 N 8b 7.12 .
4 Cr 4a 5 Cr 8b 5.89 .
4 Cr 4a 6 Cr 8b 3.01 .
4 Cr 4a 7 Cr 8b 5.99 .
4 Cr 4a 8 Cr 8b 3.22 .
4 Cr 4a 9 Cr 8b 3.01 .
4 Cr 4a 10 Cr 8b 5.89 .
4 Cr 4a 11 Cr 8b 5.99 .
4 Cr 4a 12 Cr 8b 3.22 .
4 Cr 4a 13 N 8b 5.93 .
4 Cr 4a 14 N 8b 3.43 .
4 Cr 4a 15 N 8b 4.28 .
4 Cr 4a 16 N 8b 4.61 .
4 Cr 4a 17 N 8b 3.43 .
4 Cr 4a 18 N 8b 5.93 .
4 Cr 4a 19 N 8b 4.28 .
4 Cr 4a 20 N 8b 4.61 .
4 Cr 4a 21 N 8b 5.98 .
4 Cr 4a 22 N 8b 1.71 .
4 Cr 4a 23 N 8b 6.53 .
4 Cr 4a 24 N 8b 4.09 .
4 Cr 4a 25 N 8b 1.71 .
4 Cr 4a 26 N 8b 5.98 .
4 Cr 4a 27 N 8b 6.53 .
4 Cr 4a 28 N 8b 4.09 .
4 Cr 4a 29 N 8b 6.05 .
4 Cr 4a 30 N 8b 4.04 .
4 Cr 4a 31 N 8b 7.12 .
4 Cr 4a 32 N 8b 1.79 .
4 Cr 4a 33 N 8b 4.04 .
4 Cr 4a 34 N 8b 6.05 .
4 Cr 4a 35 N 8b 7.12 .
4 Cr 4a 36 N 8b 1.79 .
5 Cr 8b 6 Cr 8b 5.63 .
5 Cr 8b 7 Cr 8b 3.11 .
5 Cr 8b 8 Cr 8b 3.11 .
5 Cr 8b 9 Cr 8b 5.41 .
5 Cr 8b 10 Cr 8b 6.01 .
5 Cr 8b 11 Cr 8b 5.48 .
5 Cr 8b 12 Cr 8b 8.23 .
5 Cr 8b 13 N 8b 1.83 .
5 Cr 8b 14 N 8b 4.20 .
5 Cr 8b 15 N 8b 3.97 .
5 Cr 8b 16 N 8b 1.66 .
5 Cr 8b 17 N 8b 7.16 .
5 Cr 8b 18 N 8b 6.03 .
5 Cr 8b 19 N 8b 5.68 .
5 Cr 8b 20 N 8b 7.22 .
5 Cr 8b 21 N 8b 1.80 .
5 Cr 8b 22 N 8b 6.34 .
5 Cr 8b 23 N 8b 4.56 .
5 Cr 8b 24 N 8b 3.67 .
5 Cr 8b 25 N 8b 5.22 .
5 Cr 8b 26 N 8b 4.50 .
5 Cr 8b 27 N 8b 4.30 .
5 Cr 8b 28 N 8b 7.29 .
5 Cr 8b 29 N 8b 1.70 .
5 Cr 8b 30 N 8b 5.99 .
5 Cr 8b 31 N 8b 3.23 .
5 Cr 8b 32 N 8b 4.19 .
5 Cr 8b 33 N 8b 4.24 .
5 Cr 8b 34 N 8b 6.29 .
5 Cr 8b 35 N 8b 3.82 .
5 Cr 8b 36 N 8b 7.19 .
6 Cr 8b 7 Cr 8b 3.11 .
6 Cr 8b 8 Cr 8b 3.11 .
6 Cr 8b 9 Cr 8b 6.01 .
6 Cr 8b 10 Cr 8b 5.41 .
6 Cr 8b 11 Cr 8b 8.23 .
6 Cr 8b 12 Cr 8b 5.48 .
6 Cr 8b 13 N 8b 4.20 .
6 Cr 8b 14 N 8b 1.83 .
6 Cr 8b 15 N 8b 1.66 .
6 Cr 8b 16 N 8b 3.97 .
6 Cr 8b 17 N 8b 6.03 .
6 Cr 8b 18 N 8b 7.16 .
6 Cr 8b 19 N 8b 7.22 .
6 Cr 8b 20 N 8b 5.68 .
6 Cr 8b 21 N 8b 6.34 .
6 Cr 8b 22 N 8b 1.80 .
6 Cr 8b 23 N 8b 3.67 .
6 Cr 8b 24 N 8b 4.56 .
6 Cr 8b 25 N 8b 4.50 .
6 Cr 8b 26 N 8b 5.22 .
6 Cr 8b 27 N 8b 7.29 .
6 Cr 8b 28 N 8b 4.30 .
6 Cr 8b 29 N 8b 5.99 .
6 Cr 8b 30 N 8b 1.70 .
6 Cr 8b 31 N 8b 4.19 .
6 Cr 8b 32 N 8b 3.23 .
6 Cr 8b 33 N 8b 6.29 .
6 Cr 8b 34 N 8b 4.24 .
6 Cr 8b 35 N 8b 7.19 .
6 Cr 8b 36 N 8b 3.82 .
7 Cr 8b 8 Cr 8b 5.63 .
7 Cr 8b 9 Cr 8b 8.23 .
7 Cr 8b 10 Cr 8b 5.48 .
7 Cr 8b 11 Cr 8b 5.41 .
7 Cr 8b 12 Cr 8b 6.01 .
7 Cr 8b 13 N 8b 1.66 .
7 Cr 8b 14 N 8b 3.97 .
7 Cr 8b 15 N 8b 1.83 .
7 Cr 8b 16 N 8b 4.20 .
7 Cr 8b 17 N 8b 7.22 .
7 Cr 8b 18 N 8b 5.68 .
7 Cr 8b 19 N 8b 7.16 .
7 Cr 8b 20 N 8b 6.03 .
7 Cr 8b 21 N 8b 3.67 .
7 Cr 8b 22 N 8b 4.56 .
7 Cr 8b 23 N 8b 1.80 .
7 Cr 8b 24 N 8b 6.34 .
7 Cr 8b 25 N 8b 7.29 .
7 Cr 8b 26 N 8b 4.30 .
7 Cr 8b 27 N 8b 5.22 .
7 Cr 8b 28 N 8b 4.50 .
7 Cr 8b 29 N 8b 4.19 .
7 Cr 8b 30 N 8b 3.23 .
7 Cr 8b 31 N 8b 1.70 .
7 Cr 8b 32 N 8b 5.99 .
7 Cr 8b 33 N 8b 7.19 .
7 Cr 8b 34 N 8b 3.82 .
7 Cr 8b 35 N 8b 4.24 .
7 Cr 8b 36 N 8b 6.29 .
8 Cr 8b 9 Cr 8b 5.48 .
8 Cr 8b 10 Cr 8b 8.23 .
8 Cr 8b 11 Cr 8b 6.01 .
8 Cr 8b 12 Cr 8b 5.41 .
8 Cr 8b 13 N 8b 3.97 .
8 Cr 8b 14 N 8b 1.66 .
8 Cr 8b 15 N 8b 4.20 .
8 Cr 8b 16 N 8b 1.83 .
8 Cr 8b 17 N 8b 5.68 .
8 Cr 8b 18 N 8b 7.22 .
8 Cr 8b 19 N 8b 6.03 .
8 Cr 8b 20 N 8b 7.16 .
8 Cr 8b 21 N 8b 4.56 .
8 Cr 8b 22 N 8b 3.67 .
8 Cr 8b 23 N 8b 6.34 .
8 Cr 8b 24 N 8b 1.80 .
8 Cr 8b 25 N 8b 4.30 .
8 Cr 8b 26 N 8b 7.29 .
8 Cr 8b 27 N 8b 4.50 .
8 Cr 8b 28 N 8b 5.22 .
8 Cr 8b 29 N 8b 3.23 .
8 Cr 8b 30 N 8b 4.19 .
8 Cr 8b 31 N 8b 5.99 .
8 Cr 8b 32 N 8b 1.70 .
8 Cr 8b 33 N 8b 3.82 .
8 Cr 8b 34 N 8b 7.19 .
8 Cr 8b 35 N 8b 6.29 .
8 Cr 8b 36 N 8b 4.24 .
9 Cr 8b 10 Cr 8b 5.63 .
9 Cr 8b 11 Cr 8b 3.11 .
9 Cr 8b 12 Cr 8b 3.11 .
9 Cr 8b 13 N 8b 7.16 .
9 Cr 8b 14 N 8b 6.03 .
9 Cr 8b 15 N 8b 7.22 .
9 Cr 8b 16 N 8b 5.68 .
9 Cr 8b 17 N 8b 1.83 .
9 Cr 8b 18 N 8b 4.20 .
9 Cr 8b 19 N 8b 1.66 .
9 Cr 8b 20 N 8b 3.97 .
9 Cr 8b 21 N 8b 5.22 .
9 Cr 8b 22 N 8b 4.50 .
9 Cr 8b 23 N 8b 7.29 .
9 Cr 8b 24 N 8b 4.30 .
9 Cr 8b 25 N 8b 1.80 .
9 Cr 8b 26 N 8b 6.34 .
9 Cr 8b 27 N 8b 3.67 .
9 Cr 8b 28 N 8b 4.56 .
9 Cr 8b 29 N 8b 4.24 .
9 Cr 8b 30 N 8b 6.29 .
9 Cr 8b 31 N 8b 7.19 .
9 Cr 8b 32 N 8b 3.82 .
9 Cr 8b 33 N 8b 1.70 .
9 Cr 8b 34 N 8b 5.99 .
9 Cr 8b 35 N 8b 4.19 .
9 Cr 8b 36 N 8b 3.23 .
10 Cr 8b 11 Cr 8b 3.11 .
10 Cr 8b 12 Cr 8b 3.11 .
10 Cr 8b 13 N 8b 6.03 .
10 Cr 8b 14 N 8b 7.16 .
10 Cr 8b 15 N 8b 5.68 .
10 Cr 8b 16 N 8b 7.22 .
10 Cr 8b 17 N 8b 4.20 .
10 Cr 8b 18 N 8b 1.83 .
10 Cr 8b 19 N 8b 3.97 .
10 Cr 8b 20 N 8b 1.66 .
10 Cr 8b 21 N 8b 4.50 .
10 Cr 8b 22 N 8b 5.22 .
10 Cr 8b 23 N 8b 4.30 .
10 Cr 8b 24 N 8b 7.29 .
10 Cr 8b 25 N 8b 6.34 .
10 Cr 8b 26 N 8b 1.80 .
10 Cr 8b 27 N 8b 4.56 .
10 Cr 8b 28 N 8b 3.67 .
10 Cr 8b 29 N 8b 6.29 .
10 Cr 8b 30 N 8b 4.24 .
10 Cr 8b 31 N 8b 3.82 .
10 Cr 8b 32 N 8b 7.19 .
10 Cr 8b 33 N 8b 5.99 .
10 Cr 8b 34 N 8b 1.70 .
10 Cr 8b 35 N 8b 3.23 .
10 Cr 8b 36 N 8b 4.19 .
11 Cr 8b 12 Cr 8b 5.63 .
11 Cr 8b 13 N 8b 5.68 .
11 Cr 8b 14 N 8b 7.22 .
11 Cr 8b 15 N 8b 7.16 .
11 Cr 8b 16 N 8b 6.03 .
11 Cr 8b 17 N 8b 3.97 .
11 Cr 8b 18 N 8b 1.66 .
11 Cr 8b 19 N 8b 1.83 .
11 Cr 8b 20 N 8b 4.20 .
11 Cr 8b 21 N 8b 4.30 .
11 Cr 8b 22 N 8b 7.29 .
11 Cr 8b 23 N 8b 5.22 .
11 Cr 8b 24 N 8b 4.50 .
11 Cr 8b 25 N 8b 4.56 .
11 Cr 8b 26 N 8b 3.67 .
11 Cr 8b 27 N 8b 1.80 .
11 Cr 8b 28 N 8b 6.34 .
11 Cr 8b 29 N 8b 3.82 .
11 Cr 8b 30 N 8b 7.19 .
11 Cr 8b 31 N 8b 4.24 .
11 Cr 8b 32 N 8b 6.29 .
11 Cr 8b 33 N 8b 3.23 .
11 Cr 8b 34 N 8b 4.19 .
11 Cr 8b 35 N 8b 1.70 .
11 Cr 8b 36 N 8b 5.99 .
12 Cr 8b 13 N 8b 7.22 .
12 Cr 8b 14 N 8b 5.68 .
12 Cr 8b 15 N 8b 6.03 .
12 Cr 8b 16 N 8b 7.16 .
12 Cr 8b 17 N 8b 1.66 .
12 Cr 8b 18 N 8b 3.97 .
12 Cr 8b 19 N 8b 4.20 .
12 Cr 8b 20 N 8b 1.83 .
12 Cr 8b 21 N 8b 7.29 .
12 Cr 8b 22 N 8b 4.30 .
12 Cr 8b 23 N 8b 4.50 .
12 Cr 8b 24 N 8b 5.22 .
12 Cr 8b 25 N 8b 3.67 .
12 Cr 8b 26 N 8b 4.56 .
12 Cr 8b 27 N 8b 6.34 .
12 Cr 8b 28 N 8b 1.80 .
12 Cr 8b 29 N 8b 7.19 .
12 Cr 8b 30 N 8b 3.82 .
12 Cr 8b 31 N 8b 6.29 .
12 Cr 8b 32 N 8b 4.24 .
12 Cr 8b 33 N 8b 4.19 .
12 Cr 8b 34 N 8b 3.23 .
12 Cr 8b 35 N 8b 5.99 .
12 Cr 8b 36 N 8b 1.70 .
13 N 8b 14 N 8b 5.11 .
13 N 8b 15 N 8b 2.63 .
13 N 8b 16 N 8b 2.63 .
13 N 8b 17 N 8b 7.24 .
13 N 8b 18 N 8b 6.32 .
13 N 8b 19 N 8b 7.07 .
13 N 8b 20 N 8b 7.12 .
13 N 8b 21 N 8b 3.09 .
13 N 8b 22 N 8b 5.32 .
13 N 8b 23 N 8b 3.02 .
13 N 8b 24 N 8b 4.80 .
13 N 8b 25 N 8b 5.97 .
13 N 8b 26 N 8b 4.89 .
13 N 8b 27 N 8b 5.39 .
13 N 8b 28 N 8b 5.89 .
13 N 8b 29 N 8b 3.06 .
13 N 8b 30 N 8b 4.59 .
13 N 8b 31 N 8b 2.68 .
13 N 8b 32 N 8b 4.40 .
13 N 8b 33 N 8b 5.92 .
13 N 8b 34 N 8b 4.50 .
13 N 8b 35 N 8b 4.24 .
13 N 8b 36 N 8b 6.58 .
14 N 8b 15 N 8b 2.63 .
14 N 8b 16 N 8b 2.63 .
14 N 8b 17 N 8b 6.32 .
14 N 8b 18 N 8b 7.24 .
14 N 8b 19 N 8b 7.12 .
14 N 8b 20 N 8b 7.07 .
14 N 8b 21 N 8b 5.32 .
14 N 8b 22 N 8b 3.09 .
14 N 8b 23 N 8b 4.80 .
14 N 8b 24 N 8b 3.02 .
14 N 8b 25 N 8b 4.89 .
14 N 8b 26 N 8b 5.97 .
14 N 8b 27 N 8b 5.89 .
14 N 8b 28 N 8b 5.39 .
14 N 8b 29 N 8b 4.59 .
14 N 8b 30 N 8b 3.06 .
14 N 8b 31 N 8b 4.40 .
14 N 8b 32 N 8b 2.68 .
14 N 8b 33 N 8b 4.50 .
14 N 8b 34 N 8b 5.92 .
14 N 8b 35 N 8b 6.58 .
14 N 8b 36 N 8b 4.24 .
15 N 8b 16 N 8b 5.11 .
15 N 8b 17 N 8b 7.12 .
15 N 8b 18 N 8b 7.07 .
15 N 8b 19 N 8b 7.24 .
15 N 8b 20 N 8b 6.32 .
15 N 8b 21 N 8b 4.80 .
15 N 8b 22 N 8b 3.02 .
15 N 8b 23 N 8b 3.09 .
15 N 8b 24 N 8b 5.32 .
15 N 8b 25 N 8b 5.89 .
15 N 8b 26 N 8b 5.39 .
15 N 8b 27 N 8b 5.97 .
15 N 8b 28 N 8b 4.89 .
15 N 8b 29 N 8b 4.40 .
15 N 8b 30 N 8b 2.68 .
15 N 8b 31 N 8b 3.06 .
15 N 8b 32 N 8b 4.59 .
15 N 8b 33 N 8b 6.58 .
15 N 8b 34 N 8b 4.24 .
15 N 8b 35 N 8b 5.92 .
15 N 8b 36 N 8b 4.50 .
16 N 8b 17 N 8b 7.07 .
16 N 8b 18 N 8b 7.12 .
16 N 8b 19 N 8b 6.32 .
16 N 8b 20 N 8b 7.24 .
16 N 8b 21 N 8b 3.02 .
16 N 8b 22 N 8b 4.80 .
16 N 8b 23 N 8b 5.32 .
16 N 8b 24 N 8b 3.09 .
16 N 8b 25 N 8b 5.39 .
16 N 8b 26 N 8b 5.89 .
16 N 8b 27 N 8b 4.89 .
16 N 8b 28 N 8b 5.97 .
16 N 8b 29 N 8b 2.68 .
16 N 8b 30 N 8b 4.40 .
16 N 8b 31 N 8b 4.59 .
16 N 8b 32 N 8b 3.06 .
16 N 8b 33 N 8b 4.24 .
16 N 8b 34 N 8b 6.58 .
16 N 8b 35 N 8b 4.50 .
16 N 8b 36 N 8b 5.92 .
17 N 8b 18 N 8b 5.11 .
17 N 8b 19 N 8b 2.63 .
17 N 8b 20 N 8b 2.63 .
17 N 8b 21 N 8b 5.97 .
17 N 8b 22 N 8b 4.89 .
17 N 8b 23 N 8b 5.89 .
17 N 8b 24 N 8b 5.39 .
17 N 8b 25 N 8b 3.09 .
17 N 8b 26 N 8b 5.32 .
17 N 8b 27 N 8b 4.80 .
17 N 8b 28 N 8b 3.02 .
17 N 8b 29 N 8b 5.92 .
17 N 8b 30 N 8b 4.50 .
17 N 8b 31 N 8b 6.58 .
17 N 8b 32 N 8b 4.24 .
17 N 8b 33 N 8b 3.06 .
17 N 8b 34 N 8b 4.59 .
17 N 8b 35 N 8b 4.40 .
17 N 8b 36 N 8b 2.68 .
18 N 8b 19 N 8b 2.63 .
18 N 8b 20 N 8b 2.63 .
18 N 8b 21 N 8b 4.89 .
18 N 8b 22 N 8b 5.97 .
18 N 8b 23 N 8b 5.39 .
18 N 8b 24 N 8b 5.89 .
18 N 8b 25 N 8b 5.32 .
18 N 8b 26 N 8b 3.09 .
18 N 8b 27 N 8b 3.02 .
18 N 8b 28 N 8b 4.80 .
18 N 8b 29 N 8b 4.50 .
18 N 8b 30 N 8b 5.92 .
18 N 8b 31 N 8b 4.24 .
18 N 8b 32 N 8b 6.58 .
18 N 8b 33 N 8b 4.59 .
18 N 8b 34 N 8b 3.06 .
18 N 8b 35 N 8b 2.68 .
18 N 8b 36 N 8b 4.40 .
19 N 8b 20 N 8b 5.11 .
19 N 8b 21 N 8b 5.39 .
19 N 8b 22 N 8b 5.89 .
19 N 8b 23 N 8b 5.97 .
19 N 8b 24 N 8b 4.89 .
19 N 8b 25 N 8b 3.02 .
19 N 8b 26 N 8b 4.80 .
19 N 8b 27 N 8b 3.09 .
19 N 8b 28 N 8b 5.32 .
19 N 8b 29 N 8b 4.24 .
19 N 8b 30 N 8b 6.58 .
19 N 8b 31 N 8b 5.92 .
19 N 8b 32 N 8b 4.50 .
19 N 8b 33 N 8b 2.68 .
19 N 8b 34 N 8b 4.40 .
19 N 8b 35 N 8b 3.06 .
19 N 8b 36 N 8b 4.59 .
20 N 8b 21 N 8b 5.89 .
20 N 8b 22 N 8b 5.39 .
20 N 8b 23 N 8b 4.89 .
20 N 8b 24 N 8b 5.97 .
20 N 8b 25 N 8b 4.80 .
20 N 8b 26 N 8b 3.02 .
20 N 8b 27 N 8b 5.32 .
20 N 8b 28 N 8b 3.09 .
20 N 8b 29 N 8b 6.58 .
20 N 8b 30 N 8b 4.24 .
20 N 8b 31 N 8b 4.50 .
20 N 8b 32 N 8b 5.92 .
20 N 8b 33 N 8b 4.40 .
20 N 8b 34 N 8b 2.68 .
20 N 8b 35 N 8b 4.59 .
20 N 8b 36 N 8b 3.06 .
21 N 8b 22 N 8b 6.50 .
21 N 8b 23 N 8b 4.94 .
21 N 8b 24 N 8b 4.94 .
21 N 8b 25 N 8b 4.57 .
21 N 8b 26 N 8b 3.03 .
21 N 8b 27 N 8b 5.04 .
21 N 8b 28 N 8b 7.83 .
21 N 8b 29 N 8b 2.63 .
21 N 8b 30 N 8b 6.81 .
21 N 8b 31 N 8b 2.86 .
21 N 8b 32 N 8b 5.88 .
21 N 8b 33 N 8b 4.55 .
21 N 8b 34 N 8b 5.15 .
21 N 8b 35 N 8b 2.62 .
21 N 8b 36 N 8b 7.33 .
22 N 8b 23 N 8b 4.94 .
22 N 8b 24 N 8b 4.94 .
22 N 8b 25 N 8b 3.03 .
22 N 8b 26 N 8b 4.57 .
22 N 8b 27 N 8b 7.83 .
22 N 8b 28 N 8b 5.04 .
22 N 8b 29 N 8b 6.81 .
22 N 8b 30 N 8b 2.63 .
22 N 8b 31 N 8b 5.88 .
22 N 8b 32 N 8b 2.86 .
22 N 8b 33 N 8b 5.15 .
22 N 8b 34 N 8b 4.55 .
22 N 8b 35 N 8b 7.33 .
22 N 8b 36 N 8b 2.62 .
23 N 8b 24 N 8b 6.50 .
23 N 8b 25 N 8b 7.83 .
23 N 8b 26 N 8b 5.04 .
23 N 8b 27 N 8b 4.57 .
23 N 8b 28 N 8b 3.03 .
23 N 8b 29 N 8b 5.88 .
23 N 8b 30 N 8b 2.86 .
23 N 8b 31 N 8b 2.63 .
23 N 8b 32 N 8b 6.81 .
23 N 8b 33 N 8b 7.33 .
23 N 8b 34 N 8b 2.62 .
23 N 8b 35 N 8b 4.55 .
23 N 8b 36 N 8b 5.15 .
24 N 8b 25 N 8b 5.04 .
24 N 8b 26 N 8b 7.83 .
24 N 8b 27 N 8b 3.03 .
24 N 8b 28 N 8b 4.57 .
24 N 8b 29 N 8b 2.86 .
24 N 8b 30 N 8b 5.88 .
24 N 8b 31 N 8b 6.81 .
24 N 8b 32 N 8b 2.63 .
24 N 8b 33 N 8b 2.62 .
24 N 8b 34 N 8b 7.33 .
24 N 8b 35 N 8b 5.15 .
24 N 8b 36 N 8b 4.55 .
25 N 8b 26 N 8b 6.50 .
25 N 8b 27 N 8b 4.94 .
25 N 8b 28 N 8b 4.94 .
25 N 8b 29 N 8b 4.55 .
25 N 8b 30 N 8b 5.15 .
25 N 8b 31 N 8b 7.33 .
25 N 8b 32 N 8b 2.62 .
25 N 8b 33 N 8b 2.63 .
25 N 8b 34 N 8b 6.81 .
25 N 8b 35 N 8b 5.88 .
25 N 8b 36 N 8b 2.86 .
26 N 8b 27 N 8b 4.94 .
26 N 8b 28 N 8b 4.94 .
26 N 8b 29 N 8b 5.15 .
26 N 8b 30 N 8b 4.55 .
26 N 8b 31 N 8b 2.62 .
26 N 8b 32 N 8b 7.33 .
26 N 8b 33 N 8b 6.81 .
26 N 8b 34 N 8b 2.63 .
26 N 8b 35 N 8b 2.86 .
26 N 8b 36 N 8b 5.88 .
27 N 8b 28 N 8b 6.50 .
27 N 8b 29 N 8b 2.62 .
27 N 8b 30 N 8b 7.33 .
27 N 8b 31 N 8b 4.55 .
27 N 8b 32 N 8b 5.15 .
27 N 8b 33 N 8b 2.86 .
27 N 8b 34 N 8b 5.88 .
27 N 8b 35 N 8b 2.63 .
27 N 8b 36 N 8b 6.81 .
28 N 8b 29 N 8b 7.33 .
28 N 8b 30 N 8b 2.62 .
28 N 8b 31 N 8b 5.15 .
28 N 8b 32 N 8b 4.55 .
28 N 8b 33 N 8b 5.88 .
28 N 8b 34 N 8b 2.86 .
28 N 8b 35 N 8b 6.81 .
28 N 8b 36 N 8b 2.63 .
29 N 8b 30 N 8b 6.98 .
29 N 8b 31 N 8b 4.27 .
29 N 8b 32 N 8b 4.27 .
29 N 8b 33 N 8b 3.09 .
29 N 8b 34 N 8b 7.41 .
29 N 8b 35 N 8b 5.15 .
29 N 8b 36 N 8b 7.04 .
30 N 8b 31 N 8b 4.27 .
30 N 8b 32 N 8b 4.27 .
30 N 8b 33 N 8b 7.41 .
30 N 8b 34 N 8b 3.09 .
30 N 8b 35 N 8b 7.04 .
30 N 8b 36 N 8b 5.15 .
31 N 8b 32 N 8b 6.98 .
31 N 8b 33 N 8b 7.04 .
31 N 8b 34 N 8b 5.15 .
31 N 8b 35 N 8b 3.09 .
31 N 8b 36 N 8b 7.41 .
32 N 8b 33 N 8b 5.15 .
32 N 8b 34 N 8b 7.04 .
32 N 8b 35 N 8b 7.41 .
32 N 8b 36 N 8b 3.09 .
33 N 8b 34 N 8b 6.98 .
33 N 8b 35 N 8b 4.27 .
33 N 8b 36 N 8b 4.27 .
34 N 8b 35 N 8b 4.27 .
34 N 8b 36 N 8b 4.27 .
35 N 8b 36 N 8b 6.98 .
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-1097757
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