Material:

CrN2

ID:

MMD-3651

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)

9.1845

b (Å)

9.1845

c (Å)

10.1782

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

858.573

Density (g/cm3)

1.857

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

417.6 meV/atom

Formation energy above hull

771.4 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 0.861324 0.138676 0.750000 0.00 . .
2 Cr 4a 0.138676 0.861324 0.250000 0.00 . .
3 Cr 4a 0.638676 0.638676 0.500000 0.00 . .
4 Cr 4a 0.361324 0.361324 0.000000 0.00 . .
5 Cr 8b 0.876046 0.418740 0.568014 0.00 . .
6 Cr 8b 0.123954 0.581260 0.068014 0.00 . .
7 Cr 8b 0.918740 0.623954 0.318014 0.00 . .
8 Cr 8b 0.081260 0.376046 0.818014 0.00 . .
9 Cr 8b 0.581260 0.123954 0.931986 0.00 . .
10 Cr 8b 0.418740 0.876046 0.431986 0.00 . .
11 Cr 8b 0.623954 0.918740 0.681986 0.00 . .
12 Cr 8b 0.376046 0.081260 0.181986 0.00 . .
13 N 8b 0.968642 0.494016 0.427618 0.00 . .
14 N 8b 0.031358 0.505984 0.927618 0.00 . .
15 N 8b 0.994016 0.531358 0.177618 0.00 . .
16 N 8b 0.005984 0.468642 0.677618 0.00 . .
17 N 8b 0.505984 0.031358 0.072382 0.00 . .
18 N 8b 0.494016 0.968642 0.572382 0.00 . .
19 N 8b 0.531358 0.994016 0.822382 0.00 . .
20 N 8b 0.468642 0.005984 0.322382 0.00 . .
21 N 8b 0.685495 0.474818 0.566828 -0.00 . .
22 N 8b 0.314505 0.525182 0.066828 -0.00 . .
23 N 8b 0.974818 0.814505 0.316828 -0.00 . .
24 N 8b 0.025182 0.185495 0.816828 -0.00 . .
25 N 8b 0.525182 0.314505 0.933172 -0.00 . .
26 N 8b 0.474818 0.685495 0.433172 -0.00 . .
27 N 8b 0.814505 0.974818 0.683172 -0.00 . .
28 N 8b 0.185495 0.025182 0.183172 -0.00 . .
29 N 8b 0.845317 0.239881 0.599842 -0.00 . .
30 N 8b 0.154683 0.760119 0.099842 -0.00 . .
31 N 8b 0.739881 0.654683 0.349842 -0.00 . .
32 N 8b 0.260119 0.345317 0.849842 -0.00 . .
33 N 8b 0.760119 0.154683 0.900158 -0.00 . .
34 N 8b 0.239881 0.845317 0.400158 -0.00 . .
35 N 8b 0.654683 0.739881 0.650158 -0.00 . .
36 N 8b 0.345317 0.260119 0.150158 -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 6.24 .
1 Cr 4a 3 Cr 4a 5.63 .
1 Cr 4a 4 Cr 4a 5.63 .
1 Cr 4a 5 Cr 8b 3.17 .
1 Cr 4a 6 Cr 8b 5.73 .
1 Cr 4a 7 Cr 8b 6.28 .
1 Cr 4a 8 Cr 8b 3.05 .
1 Cr 4a 9 Cr 8b 3.17 .
1 Cr 4a 10 Cr 8b 5.73 .
1 Cr 4a 11 Cr 8b 3.05 .
1 Cr 4a 12 Cr 8b 6.28 .
1 Cr 4a 13 N 8b 4.73 .
1 Cr 4a 14 N 8b 4.13 .
1 Cr 4a 15 N 8b 5.78 .
1 Cr 4a 16 N 8b 3.39 .
1 Cr 4a 17 N 8b 4.73 .
1 Cr 4a 18 N 8b 4.13 .
1 Cr 4a 19 N 8b 3.39 .
1 Cr 4a 20 N 8b 5.78 .
1 Cr 4a 21 N 8b 3.95 .
1 Cr 4a 22 N 8b 6.35 .
1 Cr 4a 23 N 8b 5.42 .
1 Cr 4a 24 N 8b 1.71 .
1 Cr 4a 25 N 8b 3.95 .
1 Cr 4a 26 N 8b 6.35 .
1 Cr 4a 27 N 8b 1.71 .
1 Cr 4a 28 N 8b 5.42 .
1 Cr 4a 29 N 8b 1.79 .
1 Cr 4a 30 N 8b 5.66 .
1 Cr 4a 31 N 8b 6.13 .
1 Cr 4a 32 N 8b 4.25 .
1 Cr 4a 33 N 8b 1.79 .
1 Cr 4a 34 N 8b 5.66 .
1 Cr 4a 35 N 8b 4.25 .
1 Cr 4a 36 N 8b 6.13 .
2 Cr 4a 3 Cr 4a 5.63 .
2 Cr 4a 4 Cr 4a 5.63 .
2 Cr 4a 5 Cr 8b 5.73 .
2 Cr 4a 6 Cr 8b 3.17 .
2 Cr 4a 7 Cr 8b 3.05 .
2 Cr 4a 8 Cr 8b 6.28 .
2 Cr 4a 9 Cr 8b 5.73 .
2 Cr 4a 10 Cr 8b 3.17 .
2 Cr 4a 11 Cr 8b 6.28 .
2 Cr 4a 12 Cr 8b 3.05 .
2 Cr 4a 13 N 8b 4.13 .
2 Cr 4a 14 N 8b 4.73 .
2 Cr 4a 15 N 8b 3.39 .
2 Cr 4a 16 N 8b 5.78 .
2 Cr 4a 17 N 8b 4.13 .
2 Cr 4a 18 N 8b 4.73 .
2 Cr 4a 19 N 8b 5.78 .
2 Cr 4a 20 N 8b 3.39 .
2 Cr 4a 21 N 8b 6.35 .
2 Cr 4a 22 N 8b 3.95 .
2 Cr 4a 23 N 8b 1.71 .
2 Cr 4a 24 N 8b 5.42 .
2 Cr 4a 25 N 8b 6.35 .
2 Cr 4a 26 N 8b 3.95 .
2 Cr 4a 27 N 8b 5.42 .
2 Cr 4a 28 N 8b 1.71 .
2 Cr 4a 29 N 8b 5.66 .
2 Cr 4a 30 N 8b 1.79 .
2 Cr 4a 31 N 8b 4.25 .
2 Cr 4a 32 N 8b 6.13 .
2 Cr 4a 33 N 8b 5.66 .
2 Cr 4a 34 N 8b 1.79 .
2 Cr 4a 35 N 8b 6.13 .
2 Cr 4a 36 N 8b 4.25 .
3 Cr 4a 4 Cr 4a 6.24 .
3 Cr 4a 5 Cr 8b 3.05 .
3 Cr 4a 6 Cr 8b 6.28 .
3 Cr 4a 7 Cr 8b 3.17 .
3 Cr 4a 8 Cr 8b 5.73 .
3 Cr 4a 9 Cr 8b 6.28 .
3 Cr 4a 10 Cr 8b 3.05 .
3 Cr 4a 11 Cr 8b 3.17 .
3 Cr 4a 12 Cr 8b 5.73 .
3 Cr 4a 13 N 8b 3.39 .
3 Cr 4a 14 N 8b 5.78 .
3 Cr 4a 15 N 8b 4.73 .
3 Cr 4a 16 N 8b 4.13 .
3 Cr 4a 17 N 8b 5.78 .
3 Cr 4a 18 N 8b 3.39 .
3 Cr 4a 19 N 8b 4.73 .
3 Cr 4a 20 N 8b 4.13 .
3 Cr 4a 21 N 8b 1.71 .
3 Cr 4a 22 N 8b 5.42 .
3 Cr 4a 23 N 8b 3.95 .
3 Cr 4a 24 N 8b 6.35 .
3 Cr 4a 25 N 8b 5.42 .
3 Cr 4a 26 N 8b 1.71 .
3 Cr 4a 27 N 8b 3.95 .
3 Cr 4a 28 N 8b 6.35 .
3 Cr 4a 29 N 8b 4.25 .
3 Cr 4a 30 N 8b 6.13 .
3 Cr 4a 31 N 8b 1.79 .
3 Cr 4a 32 N 8b 5.66 .
3 Cr 4a 33 N 8b 6.13 .
3 Cr 4a 34 N 8b 4.25 .
3 Cr 4a 35 N 8b 1.79 .
3 Cr 4a 36 N 8b 5.66 .
4 Cr 4a 5 Cr 8b 6.28 .
4 Cr 4a 6 Cr 8b 3.05 .
4 Cr 4a 7 Cr 8b 5.73 .
4 Cr 4a 8 Cr 8b 3.17 .
4 Cr 4a 9 Cr 8b 3.05 .
4 Cr 4a 10 Cr 8b 6.28 .
4 Cr 4a 11 Cr 8b 5.73 .
4 Cr 4a 12 Cr 8b 3.17 .
4 Cr 4a 13 N 8b 5.78 .
4 Cr 4a 14 N 8b 3.39 .
4 Cr 4a 15 N 8b 4.13 .
4 Cr 4a 16 N 8b 4.73 .
4 Cr 4a 17 N 8b 3.39 .
4 Cr 4a 18 N 8b 5.78 .
4 Cr 4a 19 N 8b 4.13 .
4 Cr 4a 20 N 8b 4.73 .
4 Cr 4a 21 N 8b 5.42 .
4 Cr 4a 22 N 8b 1.71 .
4 Cr 4a 23 N 8b 6.35 .
4 Cr 4a 24 N 8b 3.95 .
4 Cr 4a 25 N 8b 1.71 .
4 Cr 4a 26 N 8b 5.42 .
4 Cr 4a 27 N 8b 6.35 .
4 Cr 4a 28 N 8b 3.95 .
4 Cr 4a 29 N 8b 6.13 .
4 Cr 4a 30 N 8b 4.25 .
4 Cr 4a 31 N 8b 5.66 .
4 Cr 4a 32 N 8b 1.79 .
4 Cr 4a 33 N 8b 4.25 .
4 Cr 4a 34 N 8b 6.13 .
4 Cr 4a 35 N 8b 5.66 .
4 Cr 4a 36 N 8b 1.79 .
5 Cr 8b 6 Cr 8b 5.77 .
5 Cr 8b 7 Cr 8b 3.19 .
5 Cr 8b 8 Cr 8b 3.19 .
5 Cr 8b 9 Cr 8b 5.33 .
5 Cr 8b 10 Cr 8b 6.10 .
5 Cr 8b 11 Cr 8b 5.27 .
5 Cr 8b 12 Cr 8b 6.79 .
5 Cr 8b 13 N 8b 1.80 .
5 Cr 8b 14 N 8b 4.01 .
5 Cr 8b 15 N 8b 4.25 .
5 Cr 8b 16 N 8b 1.70 .
5 Cr 8b 17 N 8b 7.05 .
5 Cr 8b 18 N 8b 5.42 .
5 Cr 8b 19 N 8b 5.65 .
5 Cr 8b 20 N 8b 5.88 .
5 Cr 8b 21 N 8b 1.82 .
5 Cr 8b 22 N 8b 6.55 .
5 Cr 8b 23 N 8b 4.54 .
5 Cr 8b 24 N 8b 3.59 .
5 Cr 8b 25 N 8b 5.01 .
5 Cr 8b 26 N 8b 4.63 .
5 Cr 8b 27 N 8b 4.28 .
5 Cr 8b 28 N 8b 6.04 .
5 Cr 8b 29 N 8b 1.70 .
5 Cr 8b 30 N 8b 6.25 .
5 Cr 8b 31 N 8b 3.35 .
5 Cr 8b 32 N 8b 4.60 .
5 Cr 8b 33 N 8b 4.29 .
5 Cr 8b 34 N 8b 5.43 .
5 Cr 8b 35 N 8b 3.68 .
5 Cr 8b 36 N 8b 6.23 .
6 Cr 8b 7 Cr 8b 3.19 .
6 Cr 8b 8 Cr 8b 3.19 .
6 Cr 8b 9 Cr 8b 6.10 .
6 Cr 8b 10 Cr 8b 5.33 .
6 Cr 8b 11 Cr 8b 6.79 .
6 Cr 8b 12 Cr 8b 5.27 .
6 Cr 8b 13 N 8b 4.01 .
6 Cr 8b 14 N 8b 1.80 .
6 Cr 8b 15 N 8b 1.70 .
6 Cr 8b 16 N 8b 4.25 .
6 Cr 8b 17 N 8b 5.42 .
6 Cr 8b 18 N 8b 7.05 .
6 Cr 8b 19 N 8b 5.88 .
6 Cr 8b 20 N 8b 5.65 .
6 Cr 8b 21 N 8b 6.55 .
6 Cr 8b 22 N 8b 1.82 .
6 Cr 8b 23 N 8b 3.59 .
6 Cr 8b 24 N 8b 4.54 .
6 Cr 8b 25 N 8b 4.63 .
6 Cr 8b 26 N 8b 5.01 .
6 Cr 8b 27 N 8b 6.04 .
6 Cr 8b 28 N 8b 4.28 .
6 Cr 8b 29 N 8b 6.25 .
6 Cr 8b 30 N 8b 1.70 .
6 Cr 8b 31 N 8b 4.60 .
6 Cr 8b 32 N 8b 3.35 .
6 Cr 8b 33 N 8b 5.43 .
6 Cr 8b 34 N 8b 4.29 .
6 Cr 8b 35 N 8b 6.23 .
6 Cr 8b 36 N 8b 3.68 .
7 Cr 8b 8 Cr 8b 5.77 .
7 Cr 8b 9 Cr 8b 6.79 .
7 Cr 8b 10 Cr 8b 5.27 .
7 Cr 8b 11 Cr 8b 5.33 .
7 Cr 8b 12 Cr 8b 6.10 .
7 Cr 8b 13 N 8b 1.70 .
7 Cr 8b 14 N 8b 4.25 .
7 Cr 8b 15 N 8b 1.80 .
7 Cr 8b 16 N 8b 4.01 .
7 Cr 8b 17 N 8b 5.88 .
7 Cr 8b 18 N 8b 5.65 .
7 Cr 8b 19 N 8b 7.05 .
7 Cr 8b 20 N 8b 5.42 .
7 Cr 8b 21 N 8b 3.59 .
7 Cr 8b 22 N 8b 4.54 .
7 Cr 8b 23 N 8b 1.82 .
7 Cr 8b 24 N 8b 6.55 .
7 Cr 8b 25 N 8b 6.04 .
7 Cr 8b 26 N 8b 4.28 .
7 Cr 8b 27 N 8b 5.01 .
7 Cr 8b 28 N 8b 4.63 .
7 Cr 8b 29 N 8b 4.60 .
7 Cr 8b 30 N 8b 3.35 .
7 Cr 8b 31 N 8b 1.70 .
7 Cr 8b 32 N 8b 6.25 .
7 Cr 8b 33 N 8b 6.23 .
7 Cr 8b 34 N 8b 3.68 .
7 Cr 8b 35 N 8b 4.29 .
7 Cr 8b 36 N 8b 5.43 .
8 Cr 8b 9 Cr 8b 5.27 .
8 Cr 8b 10 Cr 8b 6.79 .
8 Cr 8b 11 Cr 8b 6.10 .
8 Cr 8b 12 Cr 8b 5.33 .
8 Cr 8b 13 N 8b 4.25 .
8 Cr 8b 14 N 8b 1.70 .
8 Cr 8b 15 N 8b 4.01 .
8 Cr 8b 16 N 8b 1.80 .
8 Cr 8b 17 N 8b 5.65 .
8 Cr 8b 18 N 8b 5.88 .
8 Cr 8b 19 N 8b 5.42 .
8 Cr 8b 20 N 8b 7.05 .
8 Cr 8b 21 N 8b 4.54 .
8 Cr 8b 22 N 8b 3.59 .
8 Cr 8b 23 N 8b 6.55 .
8 Cr 8b 24 N 8b 1.82 .
8 Cr 8b 25 N 8b 4.28 .
8 Cr 8b 26 N 8b 6.04 .
8 Cr 8b 27 N 8b 4.63 .
8 Cr 8b 28 N 8b 5.01 .
8 Cr 8b 29 N 8b 3.35 .
8 Cr 8b 30 N 8b 4.60 .
8 Cr 8b 31 N 8b 6.25 .
8 Cr 8b 32 N 8b 1.70 .
8 Cr 8b 33 N 8b 3.68 .
8 Cr 8b 34 N 8b 6.23 .
8 Cr 8b 35 N 8b 5.43 .
8 Cr 8b 36 N 8b 4.29 .
9 Cr 8b 10 Cr 8b 5.77 .
9 Cr 8b 11 Cr 8b 3.19 .
9 Cr 8b 12 Cr 8b 3.19 .
9 Cr 8b 13 N 8b 7.05 .
9 Cr 8b 14 N 8b 5.42 .
9 Cr 8b 15 N 8b 5.88 .
9 Cr 8b 16 N 8b 5.65 .
9 Cr 8b 17 N 8b 1.80 .
9 Cr 8b 18 N 8b 4.01 .
9 Cr 8b 19 N 8b 1.70 .
9 Cr 8b 20 N 8b 4.25 .
9 Cr 8b 21 N 8b 5.01 .
9 Cr 8b 22 N 8b 4.63 .
9 Cr 8b 23 N 8b 6.04 .
9 Cr 8b 24 N 8b 4.28 .
9 Cr 8b 25 N 8b 1.82 .
9 Cr 8b 26 N 8b 6.55 .
9 Cr 8b 27 N 8b 3.59 .
9 Cr 8b 28 N 8b 4.54 .
9 Cr 8b 29 N 8b 4.29 .
9 Cr 8b 30 N 8b 5.43 .
9 Cr 8b 31 N 8b 6.23 .
9 Cr 8b 32 N 8b 3.68 .
9 Cr 8b 33 N 8b 1.70 .
9 Cr 8b 34 N 8b 6.25 .
9 Cr 8b 35 N 8b 4.60 .
9 Cr 8b 36 N 8b 3.35 .
10 Cr 8b 11 Cr 8b 3.19 .
10 Cr 8b 12 Cr 8b 3.19 .
10 Cr 8b 13 N 8b 5.42 .
10 Cr 8b 14 N 8b 7.05 .
10 Cr 8b 15 N 8b 5.65 .
10 Cr 8b 16 N 8b 5.88 .
10 Cr 8b 17 N 8b 4.01 .
10 Cr 8b 18 N 8b 1.80 .
10 Cr 8b 19 N 8b 4.25 .
10 Cr 8b 20 N 8b 1.70 .
10 Cr 8b 21 N 8b 4.63 .
10 Cr 8b 22 N 8b 5.01 .
10 Cr 8b 23 N 8b 4.28 .
10 Cr 8b 24 N 8b 6.04 .
10 Cr 8b 25 N 8b 6.55 .
10 Cr 8b 26 N 8b 1.82 .
10 Cr 8b 27 N 8b 4.54 .
10 Cr 8b 28 N 8b 3.59 .
10 Cr 8b 29 N 8b 5.43 .
10 Cr 8b 30 N 8b 4.29 .
10 Cr 8b 31 N 8b 3.68 .
10 Cr 8b 32 N 8b 6.23 .
10 Cr 8b 33 N 8b 6.25 .
10 Cr 8b 34 N 8b 1.70 .
10 Cr 8b 35 N 8b 3.35 .
10 Cr 8b 36 N 8b 4.60 .
11 Cr 8b 12 Cr 8b 5.77 .
11 Cr 8b 13 N 8b 5.65 .
11 Cr 8b 14 N 8b 5.88 .
11 Cr 8b 15 N 8b 7.05 .
11 Cr 8b 16 N 8b 5.42 .
11 Cr 8b 17 N 8b 4.25 .
11 Cr 8b 18 N 8b 1.70 .
11 Cr 8b 19 N 8b 1.80 .
11 Cr 8b 20 N 8b 4.01 .
11 Cr 8b 21 N 8b 4.28 .
11 Cr 8b 22 N 8b 6.04 .
11 Cr 8b 23 N 8b 5.01 .
11 Cr 8b 24 N 8b 4.63 .
11 Cr 8b 25 N 8b 4.54 .
11 Cr 8b 26 N 8b 3.59 .
11 Cr 8b 27 N 8b 1.82 .
11 Cr 8b 28 N 8b 6.55 .
11 Cr 8b 29 N 8b 3.68 .
11 Cr 8b 30 N 8b 6.23 .
11 Cr 8b 31 N 8b 4.29 .
11 Cr 8b 32 N 8b 5.43 .
11 Cr 8b 33 N 8b 3.35 .
11 Cr 8b 34 N 8b 4.60 .
11 Cr 8b 35 N 8b 1.70 .
11 Cr 8b 36 N 8b 6.25 .
12 Cr 8b 13 N 8b 5.88 .
12 Cr 8b 14 N 8b 5.65 .
12 Cr 8b 15 N 8b 5.42 .
12 Cr 8b 16 N 8b 7.05 .
12 Cr 8b 17 N 8b 1.70 .
12 Cr 8b 18 N 8b 4.25 .
12 Cr 8b 19 N 8b 4.01 .
12 Cr 8b 20 N 8b 1.80 .
12 Cr 8b 21 N 8b 6.04 .
12 Cr 8b 22 N 8b 4.28 .
12 Cr 8b 23 N 8b 4.63 .
12 Cr 8b 24 N 8b 5.01 .
12 Cr 8b 25 N 8b 3.59 .
12 Cr 8b 26 N 8b 4.54 .
12 Cr 8b 27 N 8b 6.55 .
12 Cr 8b 28 N 8b 1.82 .
12 Cr 8b 29 N 8b 6.23 .
12 Cr 8b 30 N 8b 3.68 .
12 Cr 8b 31 N 8b 5.43 .
12 Cr 8b 32 N 8b 4.29 .
12 Cr 8b 33 N 8b 4.60 .
12 Cr 8b 34 N 8b 3.35 .
12 Cr 8b 35 N 8b 6.25 .
12 Cr 8b 36 N 8b 1.70 .
13 N 8b 14 N 8b 5.12 .
13 N 8b 15 N 8b 2.58 .
13 N 8b 16 N 8b 2.58 .
13 N 8b 17 N 8b 7.01 .
13 N 8b 18 N 8b 6.34 .
13 N 8b 19 N 8b 7.30 .
13 N 8b 20 N 8b 6.51 .
13 N 8b 21 N 8b 2.97 .
13 N 8b 22 N 8b 4.86 .
13 N 8b 23 N 8b 3.15 .
13 N 8b 24 N 8b 4.90 .
13 N 8b 25 N 8b 6.68 .
13 N 8b 26 N 8b 4.86 .
13 N 8b 27 N 8b 5.32 .
13 N 8b 28 N 8b 5.36 .
13 N 8b 29 N 8b 3.13 .
13 N 8b 30 N 8b 4.47 .
13 N 8b 31 N 8b 2.69 .
13 N 8b 32 N 8b 5.24 .
13 N 8b 33 N 8b 6.04 .
13 N 8b 34 N 8b 4.09 .
13 N 8b 35 N 8b 4.31 .
13 N 8b 36 N 8b 4.96 .
14 N 8b 15 N 8b 2.58 .
14 N 8b 16 N 8b 2.58 .
14 N 8b 17 N 8b 6.34 .
14 N 8b 18 N 8b 7.01 .
14 N 8b 19 N 8b 6.51 .
14 N 8b 20 N 8b 7.30 .
14 N 8b 21 N 8b 4.86 .
14 N 8b 22 N 8b 2.97 .
14 N 8b 23 N 8b 4.90 .
14 N 8b 24 N 8b 3.15 .
14 N 8b 25 N 8b 4.86 .
14 N 8b 26 N 8b 6.68 .
14 N 8b 27 N 8b 5.36 .
14 N 8b 28 N 8b 5.32 .
14 N 8b 29 N 8b 4.47 .
14 N 8b 30 N 8b 3.13 .
14 N 8b 31 N 8b 5.24 .
14 N 8b 32 N 8b 2.69 .
14 N 8b 33 N 8b 4.09 .
14 N 8b 34 N 8b 6.04 .
14 N 8b 35 N 8b 4.96 .
14 N 8b 36 N 8b 4.31 .
15 N 8b 16 N 8b 5.12 .
15 N 8b 17 N 8b 6.51 .
15 N 8b 18 N 8b 7.30 .
15 N 8b 19 N 8b 7.01 .
15 N 8b 20 N 8b 6.34 .
15 N 8b 21 N 8b 4.90 .
15 N 8b 22 N 8b 3.15 .
15 N 8b 23 N 8b 2.97 .
15 N 8b 24 N 8b 4.86 .
15 N 8b 25 N 8b 5.36 .
15 N 8b 26 N 8b 5.32 .
15 N 8b 27 N 8b 6.68 .
15 N 8b 28 N 8b 4.86 .
15 N 8b 29 N 8b 5.24 .
15 N 8b 30 N 8b 2.69 .
15 N 8b 31 N 8b 3.13 .
15 N 8b 32 N 8b 4.47 .
15 N 8b 33 N 8b 4.96 .
15 N 8b 34 N 8b 4.31 .
15 N 8b 35 N 8b 6.04 .
15 N 8b 36 N 8b 4.09 .
16 N 8b 17 N 8b 7.30 .
16 N 8b 18 N 8b 6.51 .
16 N 8b 19 N 8b 6.34 .
16 N 8b 20 N 8b 7.01 .
16 N 8b 21 N 8b 3.15 .
16 N 8b 22 N 8b 4.90 .
16 N 8b 23 N 8b 4.86 .
16 N 8b 24 N 8b 2.97 .
16 N 8b 25 N 8b 5.32 .
16 N 8b 26 N 8b 5.36 .
16 N 8b 27 N 8b 4.86 .
16 N 8b 28 N 8b 6.68 .
16 N 8b 29 N 8b 2.69 .
16 N 8b 30 N 8b 5.24 .
16 N 8b 31 N 8b 4.47 .
16 N 8b 32 N 8b 3.13 .
16 N 8b 33 N 8b 4.31 .
16 N 8b 34 N 8b 4.96 .
16 N 8b 35 N 8b 4.09 .
16 N 8b 36 N 8b 6.04 .
17 N 8b 18 N 8b 5.12 .
17 N 8b 19 N 8b 2.58 .
17 N 8b 20 N 8b 2.58 .
17 N 8b 21 N 8b 6.68 .
17 N 8b 22 N 8b 4.86 .
17 N 8b 23 N 8b 5.36 .
17 N 8b 24 N 8b 5.32 .
17 N 8b 25 N 8b 2.97 .
17 N 8b 26 N 8b 4.86 .
17 N 8b 27 N 8b 4.90 .
17 N 8b 28 N 8b 3.15 .
17 N 8b 29 N 8b 6.04 .
17 N 8b 30 N 8b 4.09 .
17 N 8b 31 N 8b 4.96 .
17 N 8b 32 N 8b 4.31 .
17 N 8b 33 N 8b 3.13 .
17 N 8b 34 N 8b 4.47 .
17 N 8b 35 N 8b 5.24 .
17 N 8b 36 N 8b 2.69 .
18 N 8b 19 N 8b 2.58 .
18 N 8b 20 N 8b 2.58 .
18 N 8b 21 N 8b 4.86 .
18 N 8b 22 N 8b 6.68 .
18 N 8b 23 N 8b 5.32 .
18 N 8b 24 N 8b 5.36 .
18 N 8b 25 N 8b 4.86 .
18 N 8b 26 N 8b 2.97 .
18 N 8b 27 N 8b 3.15 .
18 N 8b 28 N 8b 4.90 .
18 N 8b 29 N 8b 4.09 .
18 N 8b 30 N 8b 6.04 .
18 N 8b 31 N 8b 4.31 .
18 N 8b 32 N 8b 4.96 .
18 N 8b 33 N 8b 4.47 .
18 N 8b 34 N 8b 3.13 .
18 N 8b 35 N 8b 2.69 .
18 N 8b 36 N 8b 5.24 .
19 N 8b 20 N 8b 5.12 .
19 N 8b 21 N 8b 5.32 .
19 N 8b 22 N 8b 5.36 .
19 N 8b 23 N 8b 6.68 .
19 N 8b 24 N 8b 4.86 .
19 N 8b 25 N 8b 3.15 .
19 N 8b 26 N 8b 4.90 .
19 N 8b 27 N 8b 2.97 .
19 N 8b 28 N 8b 4.86 .
19 N 8b 29 N 8b 4.31 .
19 N 8b 30 N 8b 4.96 .
19 N 8b 31 N 8b 6.04 .
19 N 8b 32 N 8b 4.09 .
19 N 8b 33 N 8b 2.69 .
19 N 8b 34 N 8b 5.24 .
19 N 8b 35 N 8b 3.13 .
19 N 8b 36 N 8b 4.47 .
20 N 8b 21 N 8b 5.36 .
20 N 8b 22 N 8b 5.32 .
20 N 8b 23 N 8b 4.86 .
20 N 8b 24 N 8b 6.68 .
20 N 8b 25 N 8b 4.90 .
20 N 8b 26 N 8b 3.15 .
20 N 8b 27 N 8b 4.86 .
20 N 8b 28 N 8b 2.97 .
20 N 8b 29 N 8b 4.96 .
20 N 8b 30 N 8b 4.31 .
20 N 8b 31 N 8b 4.09 .
20 N 8b 32 N 8b 6.04 .
20 N 8b 33 N 8b 5.24 .
20 N 8b 34 N 8b 2.69 .
20 N 8b 35 N 8b 4.47 .
20 N 8b 36 N 8b 3.13 .
21 N 8b 22 N 8b 6.14 .
21 N 8b 23 N 8b 4.82 .
21 N 8b 24 N 8b 4.82 .
21 N 8b 25 N 8b 4.27 .
21 N 8b 26 N 8b 3.06 .
21 N 8b 27 N 8b 4.89 .
21 N 8b 28 N 8b 7.31 .
21 N 8b 29 N 8b 2.63 .
21 N 8b 30 N 8b 6.93 .
21 N 8b 31 N 8b 2.80 .
21 N 8b 32 N 8b 5.00 .
21 N 8b 33 N 8b 4.54 .
21 N 8b 34 N 8b 5.59 .
21 N 8b 35 N 8b 2.59 .
21 N 8b 36 N 8b 5.62 .
22 N 8b 23 N 8b 4.82 .
22 N 8b 24 N 8b 4.82 .
22 N 8b 25 N 8b 3.06 .
22 N 8b 26 N 8b 4.27 .
22 N 8b 27 N 8b 7.31 .
22 N 8b 28 N 8b 4.89 .
22 N 8b 29 N 8b 6.93 .
22 N 8b 30 N 8b 2.63 .
22 N 8b 31 N 8b 5.00 .
22 N 8b 32 N 8b 2.80 .
22 N 8b 33 N 8b 5.59 .
22 N 8b 34 N 8b 4.54 .
22 N 8b 35 N 8b 5.62 .
22 N 8b 36 N 8b 2.59 .
23 N 8b 24 N 8b 6.14 .
23 N 8b 25 N 8b 7.31 .
23 N 8b 26 N 8b 4.89 .
23 N 8b 27 N 8b 4.27 .
23 N 8b 28 N 8b 3.06 .
23 N 8b 29 N 8b 5.00 .
23 N 8b 30 N 8b 2.80 .
23 N 8b 31 N 8b 2.63 .
23 N 8b 32 N 8b 6.93 .
23 N 8b 33 N 8b 5.62 .
23 N 8b 34 N 8b 2.59 .
23 N 8b 35 N 8b 4.54 .
23 N 8b 36 N 8b 5.59 .
24 N 8b 25 N 8b 4.89 .
24 N 8b 26 N 8b 7.31 .
24 N 8b 27 N 8b 3.06 .
24 N 8b 28 N 8b 4.27 .
24 N 8b 29 N 8b 2.80 .
24 N 8b 30 N 8b 5.00 .
24 N 8b 31 N 8b 6.93 .
24 N 8b 32 N 8b 2.63 .
24 N 8b 33 N 8b 2.59 .
24 N 8b 34 N 8b 5.62 .
24 N 8b 35 N 8b 5.59 .
24 N 8b 36 N 8b 4.54 .
25 N 8b 26 N 8b 6.14 .
25 N 8b 27 N 8b 4.82 .
25 N 8b 28 N 8b 4.82 .
25 N 8b 29 N 8b 4.54 .
25 N 8b 30 N 8b 5.59 .
25 N 8b 31 N 8b 5.62 .
25 N 8b 32 N 8b 2.59 .
25 N 8b 33 N 8b 2.63 .
25 N 8b 34 N 8b 6.93 .
25 N 8b 35 N 8b 5.00 .
25 N 8b 36 N 8b 2.80 .
26 N 8b 27 N 8b 4.82 .
26 N 8b 28 N 8b 4.82 .
26 N 8b 29 N 8b 5.59 .
26 N 8b 30 N 8b 4.54 .
26 N 8b 31 N 8b 2.59 .
26 N 8b 32 N 8b 5.62 .
26 N 8b 33 N 8b 6.93 .
26 N 8b 34 N 8b 2.63 .
26 N 8b 35 N 8b 2.80 .
26 N 8b 36 N 8b 5.00 .
27 N 8b 28 N 8b 6.14 .
27 N 8b 29 N 8b 2.59 .
27 N 8b 30 N 8b 5.62 .
27 N 8b 31 N 8b 4.54 .
27 N 8b 32 N 8b 5.59 .
27 N 8b 33 N 8b 2.80 .
27 N 8b 34 N 8b 5.00 .
27 N 8b 35 N 8b 2.63 .
27 N 8b 36 N 8b 6.93 .
28 N 8b 29 N 8b 5.62 .
28 N 8b 30 N 8b 2.59 .
28 N 8b 31 N 8b 5.59 .
28 N 8b 32 N 8b 4.54 .
28 N 8b 33 N 8b 5.00 .
28 N 8b 34 N 8b 2.80 .
28 N 8b 35 N 8b 6.93 .
28 N 8b 36 N 8b 2.63 .
29 N 8b 30 N 8b 7.31 .
29 N 8b 31 N 8b 4.68 .
29 N 8b 32 N 8b 4.68 .
29 N 8b 33 N 8b 3.25 .
29 N 8b 34 N 8b 5.51 .
29 N 8b 35 N 8b 4.94 .
29 N 8b 36 N 8b 6.49 .
30 N 8b 31 N 8b 4.68 .
30 N 8b 32 N 8b 4.68 .
30 N 8b 33 N 8b 5.51 .
30 N 8b 34 N 8b 3.25 .
30 N 8b 35 N 8b 6.49 .
30 N 8b 36 N 8b 4.94 .
31 N 8b 32 N 8b 7.31 .
31 N 8b 33 N 8b 6.49 .
31 N 8b 34 N 8b 4.94 .
31 N 8b 35 N 8b 3.25 .
31 N 8b 36 N 8b 5.51 .
32 N 8b 33 N 8b 4.94 .
32 N 8b 34 N 8b 6.49 .
32 N 8b 35 N 8b 5.51 .
32 N 8b 36 N 8b 3.25 .
33 N 8b 34 N 8b 7.31 .
33 N 8b 35 N 8b 4.68 .
33 N 8b 36 N 8b 4.68 .
34 N 8b 35 N 8b 4.68 .
34 N 8b 36 N 8b 4.68 .
35 N 8b 36 N 8b 7.31 .
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-1097766
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