Material:

CrN2

ID:

MMD-3570

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

96

Hermann-Mauguin

P4_32_12

Hall

P 4nw 2abw

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)

8.1370

b (Å)

8.1370

c (Å)

9.3123

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

616.575

Density (g/cm3)

2.586

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

111.7 meV/atom

Formation energy above hull

465.4 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 8b 0.823308 0.379609 0.997273 0.00 . .
2 Cr 8b 0.176692 0.620391 0.497273 0.00 . .
3 Cr 8b 0.879609 0.676692 0.247273 0.00 . .
4 Cr 8b 0.120391 0.323308 0.747273 0.00 . .
5 Cr 8b 0.620391 0.176692 0.502727 0.00 . .
6 Cr 8b 0.379609 0.823308 0.002727 0.00 . .
7 Cr 8b 0.676692 0.879609 0.752727 0.00 . .
8 Cr 8b 0.323308 0.120391 0.252727 0.00 . .
9 Cr 4a 0.910910 0.089090 0.250000 0.00 . .
10 Cr 4a 0.089090 0.910910 0.750000 0.00 . .
11 Cr 4a 0.589090 0.589090 0.500000 0.00 . .
12 Cr 4a 0.410910 0.410910 0.000000 0.00 . .
13 N 8b 0.947969 0.369467 0.843573 -0.00 . .
14 N 8b 0.052031 0.630533 0.343573 -0.00 . .
15 N 8b 0.869467 0.552031 0.093573 -0.00 . .
16 N 8b 0.130533 0.447969 0.593573 -0.00 . .
17 N 8b 0.630533 0.052031 0.656427 -0.00 . .
18 N 8b 0.369467 0.947969 0.156427 -0.00 . .
19 N 8b 0.552031 0.869467 0.906427 -0.00 . .
20 N 8b 0.447969 0.130533 0.406427 -0.00 . .
21 N 8b 0.615035 0.384996 0.956541 -0.00 . .
22 N 8b 0.384965 0.615004 0.456541 -0.00 . .
23 N 8b 0.884996 0.884965 0.206541 -0.00 . .
24 N 8b 0.115004 0.115035 0.706541 -0.00 . .
25 N 8b 0.615004 0.384965 0.543459 -0.00 . .
26 N 8b 0.384996 0.615035 0.043459 -0.00 . .
27 N 8b 0.884965 0.884996 0.793459 -0.00 . .
28 N 8b 0.115035 0.115004 0.293459 -0.00 . .
29 N 8b 0.861213 0.211714 0.104241 -0.00 . .
30 N 8b 0.138787 0.788286 0.604241 -0.00 . .
31 N 8b 0.711714 0.638787 0.354241 -0.00 . .
32 N 8b 0.288286 0.361213 0.854241 -0.00 . .
33 N 8b 0.788286 0.138787 0.395759 -0.00 . .
34 N 8b 0.211714 0.861213 0.895759 -0.00 . .
35 N 8b 0.638787 0.711714 0.645759 -0.00 . .
36 N 8b 0.361213 0.288286 0.145759 -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 8b 2 Cr 8b 5.81 .
1 Cr 8b 3 Cr 8b 3.39 .
1 Cr 8b 4 Cr 8b 3.39 .
1 Cr 8b 5 Cr 8b 5.16 .
1 Cr 8b 6 Cr 8b 5.11 .
1 Cr 8b 7 Cr 8b 4.81 .
1 Cr 8b 8 Cr 8b 5.16 .
1 Cr 8b 9 Cr 4a 3.41 .
1 Cr 8b 10 Cr 4a 4.95 .
1 Cr 8b 11 Cr 4a 5.29 .
1 Cr 8b 12 Cr 4a 3.37 .
1 Cr 8b 13 N 8b 1.76 .
1 Cr 8b 14 N 8b 4.25 .
1 Cr 8b 15 N 8b 1.71 .
1 Cr 8b 16 N 8b 4.55 .
1 Cr 8b 17 N 8b 4.43 .
1 Cr 8b 18 N 8b 5.31 .
1 Cr 8b 19 N 8b 4.63 .
1 Cr 8b 20 N 8b 5.29 .
1 Cr 8b 21 N 8b 1.74 .
1 Cr 8b 22 N 8b 5.89 .
1 Cr 8b 23 N 8b 4.50 .
1 Cr 8b 24 N 8b 4.20 .
1 Cr 8b 25 N 8b 4.55 .
1 Cr 8b 26 N 8b 4.07 .
1 Cr 8b 27 N 8b 4.48 .
1 Cr 8b 28 N 8b 4.23 .
1 Cr 8b 29 N 8b 1.72 .
1 Cr 8b 30 N 8b 5.57 .
1 Cr 8b 31 N 8b 4.04 .
1 Cr 8b 32 N 8b 4.01 .
1 Cr 8b 33 N 8b 4.21 .
1 Cr 8b 34 N 8b 5.12 .
1 Cr 8b 35 N 8b 4.50 .
1 Cr 8b 36 N 8b 4.07 .
2 Cr 8b 3 Cr 8b 3.39 .
2 Cr 8b 4 Cr 8b 3.39 .
2 Cr 8b 5 Cr 8b 5.11 .
2 Cr 8b 6 Cr 8b 5.16 .
2 Cr 8b 7 Cr 8b 5.16 .
2 Cr 8b 8 Cr 8b 4.81 .
2 Cr 8b 9 Cr 4a 4.95 .
2 Cr 8b 10 Cr 4a 3.41 .
2 Cr 8b 11 Cr 4a 3.37 .
2 Cr 8b 12 Cr 4a 5.29 .
2 Cr 8b 13 N 8b 4.25 .
2 Cr 8b 14 N 8b 1.76 .
2 Cr 8b 15 N 8b 4.55 .
2 Cr 8b 16 N 8b 1.71 .
2 Cr 8b 17 N 8b 5.31 .
2 Cr 8b 18 N 8b 4.43 .
2 Cr 8b 19 N 8b 5.29 .
2 Cr 8b 20 N 8b 4.63 .
2 Cr 8b 21 N 8b 5.89 .
2 Cr 8b 22 N 8b 1.74 .
2 Cr 8b 23 N 8b 4.20 .
2 Cr 8b 24 N 8b 4.50 .
2 Cr 8b 25 N 8b 4.07 .
2 Cr 8b 26 N 8b 4.55 .
2 Cr 8b 27 N 8b 4.23 .
2 Cr 8b 28 N 8b 4.48 .
2 Cr 8b 29 N 8b 5.57 .
2 Cr 8b 30 N 8b 1.72 .
2 Cr 8b 31 N 8b 4.01 .
2 Cr 8b 32 N 8b 4.04 .
2 Cr 8b 33 N 8b 5.12 .
2 Cr 8b 34 N 8b 4.21 .
2 Cr 8b 35 N 8b 4.07 .
2 Cr 8b 36 N 8b 4.50 .
3 Cr 8b 4 Cr 8b 5.81 .
3 Cr 8b 5 Cr 8b 5.16 .
3 Cr 8b 6 Cr 8b 4.81 .
3 Cr 8b 7 Cr 8b 5.16 .
3 Cr 8b 8 Cr 8b 5.11 .
3 Cr 8b 9 Cr 4a 3.37 .
3 Cr 8b 10 Cr 4a 5.29 .
3 Cr 8b 11 Cr 4a 3.41 .
3 Cr 8b 12 Cr 4a 4.95 .
3 Cr 8b 13 N 8b 4.55 .
3 Cr 8b 14 N 8b 1.71 .
3 Cr 8b 15 N 8b 1.76 .
3 Cr 8b 16 N 8b 4.25 .
3 Cr 8b 17 N 8b 5.29 .
3 Cr 8b 18 N 8b 4.63 .
3 Cr 8b 19 N 8b 4.43 .
3 Cr 8b 20 N 8b 5.31 .
3 Cr 8b 21 N 8b 4.20 .
3 Cr 8b 22 N 8b 4.50 .
3 Cr 8b 23 N 8b 1.74 .
3 Cr 8b 24 N 8b 5.89 .
3 Cr 8b 25 N 8b 4.23 .
3 Cr 8b 26 N 8b 4.48 .
3 Cr 8b 27 N 8b 4.55 .
3 Cr 8b 28 N 8b 4.07 .
3 Cr 8b 29 N 8b 4.01 .
3 Cr 8b 30 N 8b 4.04 .
3 Cr 8b 31 N 8b 1.72 .
3 Cr 8b 32 N 8b 5.57 .
3 Cr 8b 33 N 8b 4.07 .
3 Cr 8b 34 N 8b 4.50 .
3 Cr 8b 35 N 8b 4.21 .
3 Cr 8b 36 N 8b 5.12 .
4 Cr 8b 5 Cr 8b 4.81 .
4 Cr 8b 6 Cr 8b 5.16 .
4 Cr 8b 7 Cr 8b 5.11 .
4 Cr 8b 8 Cr 8b 5.16 .
4 Cr 8b 9 Cr 4a 5.29 .
4 Cr 8b 10 Cr 4a 3.37 .
4 Cr 8b 11 Cr 4a 4.95 .
4 Cr 8b 12 Cr 4a 3.41 .
4 Cr 8b 13 N 8b 1.71 .
4 Cr 8b 14 N 8b 4.55 .
4 Cr 8b 15 N 8b 4.25 .
4 Cr 8b 16 N 8b 1.76 .
4 Cr 8b 17 N 8b 4.63 .
4 Cr 8b 18 N 8b 5.29 .
4 Cr 8b 19 N 8b 5.31 .
4 Cr 8b 20 N 8b 4.43 .
4 Cr 8b 21 N 8b 4.50 .
4 Cr 8b 22 N 8b 4.20 .
4 Cr 8b 23 N 8b 5.89 .
4 Cr 8b 24 N 8b 1.74 .
4 Cr 8b 25 N 8b 4.48 .
4 Cr 8b 26 N 8b 4.23 .
4 Cr 8b 27 N 8b 4.07 .
4 Cr 8b 28 N 8b 4.55 .
4 Cr 8b 29 N 8b 4.04 .
4 Cr 8b 30 N 8b 4.01 .
4 Cr 8b 31 N 8b 5.57 .
4 Cr 8b 32 N 8b 1.72 .
4 Cr 8b 33 N 8b 4.50 .
4 Cr 8b 34 N 8b 4.07 .
4 Cr 8b 35 N 8b 5.12 .
4 Cr 8b 36 N 8b 4.21 .
5 Cr 8b 6 Cr 8b 5.81 .
5 Cr 8b 7 Cr 8b 3.39 .
5 Cr 8b 8 Cr 8b 3.39 .
5 Cr 8b 9 Cr 4a 3.41 .
5 Cr 8b 10 Cr 4a 4.95 .
5 Cr 8b 11 Cr 4a 3.37 .
5 Cr 8b 12 Cr 4a 5.29 .
5 Cr 8b 13 N 8b 4.43 .
5 Cr 8b 14 N 8b 5.31 .
5 Cr 8b 15 N 8b 5.29 .
5 Cr 8b 16 N 8b 4.63 .
5 Cr 8b 17 N 8b 1.76 .
5 Cr 8b 18 N 8b 4.25 .
5 Cr 8b 19 N 8b 4.55 .
5 Cr 8b 20 N 8b 1.71 .
5 Cr 8b 21 N 8b 4.55 .
5 Cr 8b 22 N 8b 4.07 .
5 Cr 8b 23 N 8b 4.23 .
5 Cr 8b 24 N 8b 4.48 .
5 Cr 8b 25 N 8b 1.74 .
5 Cr 8b 26 N 8b 5.89 .
5 Cr 8b 27 N 8b 4.20 .
5 Cr 8b 28 N 8b 4.50 .
5 Cr 8b 29 N 8b 4.21 .
5 Cr 8b 30 N 8b 5.12 .
5 Cr 8b 31 N 8b 4.07 .
5 Cr 8b 32 N 8b 4.50 .
5 Cr 8b 33 N 8b 1.72 .
5 Cr 8b 34 N 8b 5.57 .
5 Cr 8b 35 N 8b 4.01 .
5 Cr 8b 36 N 8b 4.04 .
6 Cr 8b 7 Cr 8b 3.39 .
6 Cr 8b 8 Cr 8b 3.39 .
6 Cr 8b 9 Cr 4a 4.95 .
6 Cr 8b 10 Cr 4a 3.41 .
6 Cr 8b 11 Cr 4a 5.29 .
6 Cr 8b 12 Cr 4a 3.37 .
6 Cr 8b 13 N 8b 5.31 .
6 Cr 8b 14 N 8b 4.43 .
6 Cr 8b 15 N 8b 4.63 .
6 Cr 8b 16 N 8b 5.29 .
6 Cr 8b 17 N 8b 4.25 .
6 Cr 8b 18 N 8b 1.76 .
6 Cr 8b 19 N 8b 1.71 .
6 Cr 8b 20 N 8b 4.55 .
6 Cr 8b 21 N 8b 4.07 .
6 Cr 8b 22 N 8b 4.55 .
6 Cr 8b 23 N 8b 4.48 .
6 Cr 8b 24 N 8b 4.23 .
6 Cr 8b 25 N 8b 5.89 .
6 Cr 8b 26 N 8b 1.74 .
6 Cr 8b 27 N 8b 4.50 .
6 Cr 8b 28 N 8b 4.20 .
6 Cr 8b 29 N 8b 5.12 .
6 Cr 8b 30 N 8b 4.21 .
6 Cr 8b 31 N 8b 4.50 .
6 Cr 8b 32 N 8b 4.07 .
6 Cr 8b 33 N 8b 5.57 .
6 Cr 8b 34 N 8b 1.72 .
6 Cr 8b 35 N 8b 4.04 .
6 Cr 8b 36 N 8b 4.01 .
7 Cr 8b 8 Cr 8b 5.81 .
7 Cr 8b 9 Cr 4a 5.29 .
7 Cr 8b 10 Cr 4a 3.37 .
7 Cr 8b 11 Cr 4a 3.41 .
7 Cr 8b 12 Cr 4a 4.95 .
7 Cr 8b 13 N 8b 4.63 .
7 Cr 8b 14 N 8b 5.29 .
7 Cr 8b 15 N 8b 4.43 .
7 Cr 8b 16 N 8b 5.31 .
7 Cr 8b 17 N 8b 1.71 .
7 Cr 8b 18 N 8b 4.55 .
7 Cr 8b 19 N 8b 1.76 .
7 Cr 8b 20 N 8b 4.25 .
7 Cr 8b 21 N 8b 4.48 .
7 Cr 8b 22 N 8b 4.23 .
7 Cr 8b 23 N 8b 4.55 .
7 Cr 8b 24 N 8b 4.07 .
7 Cr 8b 25 N 8b 4.50 .
7 Cr 8b 26 N 8b 4.20 .
7 Cr 8b 27 N 8b 1.74 .
7 Cr 8b 28 N 8b 5.89 .
7 Cr 8b 29 N 8b 4.50 .
7 Cr 8b 30 N 8b 4.07 .
7 Cr 8b 31 N 8b 4.21 .
7 Cr 8b 32 N 8b 5.12 .
7 Cr 8b 33 N 8b 4.04 .
7 Cr 8b 34 N 8b 4.01 .
7 Cr 8b 35 N 8b 1.72 .
7 Cr 8b 36 N 8b 5.57 .
8 Cr 8b 9 Cr 4a 3.37 .
8 Cr 8b 10 Cr 4a 5.29 .
8 Cr 8b 11 Cr 4a 4.95 .
8 Cr 8b 12 Cr 4a 3.41 .
8 Cr 8b 13 N 8b 5.29 .
8 Cr 8b 14 N 8b 4.63 .
8 Cr 8b 15 N 8b 5.31 .
8 Cr 8b 16 N 8b 4.43 .
8 Cr 8b 17 N 8b 4.55 .
8 Cr 8b 18 N 8b 1.71 .
8 Cr 8b 19 N 8b 4.25 .
8 Cr 8b 20 N 8b 1.76 .
8 Cr 8b 21 N 8b 4.23 .
8 Cr 8b 22 N 8b 4.48 .
8 Cr 8b 23 N 8b 4.07 .
8 Cr 8b 24 N 8b 4.55 .
8 Cr 8b 25 N 8b 4.20 .
8 Cr 8b 26 N 8b 4.50 .
8 Cr 8b 27 N 8b 5.89 .
8 Cr 8b 28 N 8b 1.74 .
8 Cr 8b 29 N 8b 4.07 .
8 Cr 8b 30 N 8b 4.50 .
8 Cr 8b 31 N 8b 5.12 .
8 Cr 8b 32 N 8b 4.21 .
8 Cr 8b 33 N 8b 4.01 .
8 Cr 8b 34 N 8b 4.04 .
8 Cr 8b 35 N 8b 5.57 .
8 Cr 8b 36 N 8b 1.72 .
9 Cr 4a 10 Cr 4a 5.09 .
9 Cr 4a 11 Cr 4a 5.37 .
9 Cr 4a 12 Cr 4a 5.37 .
9 Cr 4a 13 N 8b 4.43 .
9 Cr 4a 14 N 8b 4.00 .
9 Cr 4a 15 N 8b 4.05 .
9 Cr 4a 16 N 8b 4.69 .
9 Cr 4a 17 N 8b 4.43 .
9 Cr 4a 18 N 8b 4.00 .
9 Cr 4a 19 N 8b 4.69 .
9 Cr 4a 20 N 8b 4.05 .
9 Cr 4a 21 N 8b 4.37 .
9 Cr 4a 22 N 8b 5.78 .
9 Cr 4a 23 N 8b 1.72 .
9 Cr 4a 24 N 8b 4.57 .
9 Cr 4a 25 N 8b 4.37 .
9 Cr 4a 26 N 8b 5.78 .
9 Cr 4a 27 N 8b 4.57 .
9 Cr 4a 28 N 8b 1.72 .
9 Cr 4a 29 N 8b 1.73 .
9 Cr 4a 30 N 8b 4.51 .
9 Cr 4a 31 N 8b 4.12 .
9 Cr 4a 32 N 8b 5.28 .
9 Cr 4a 33 N 8b 1.73 .
9 Cr 4a 34 N 8b 4.51 .
9 Cr 4a 35 N 8b 5.28 .
9 Cr 4a 36 N 8b 4.12 .
10 Cr 4a 11 Cr 4a 5.37 .
10 Cr 4a 12 Cr 4a 5.37 .
10 Cr 4a 13 N 8b 4.00 .
10 Cr 4a 14 N 8b 4.43 .
10 Cr 4a 15 N 8b 4.69 .
10 Cr 4a 16 N 8b 4.05 .
10 Cr 4a 17 N 8b 4.00 .
10 Cr 4a 18 N 8b 4.43 .
10 Cr 4a 19 N 8b 4.05 .
10 Cr 4a 20 N 8b 4.69 .
10 Cr 4a 21 N 8b 5.78 .
10 Cr 4a 22 N 8b 4.37 .
10 Cr 4a 23 N 8b 4.57 .
10 Cr 4a 24 N 8b 1.72 .
10 Cr 4a 25 N 8b 5.78 .
10 Cr 4a 26 N 8b 4.37 .
10 Cr 4a 27 N 8b 1.72 .
10 Cr 4a 28 N 8b 4.57 .
10 Cr 4a 29 N 8b 4.51 .
10 Cr 4a 30 N 8b 1.73 .
10 Cr 4a 31 N 8b 5.28 .
10 Cr 4a 32 N 8b 4.12 .
10 Cr 4a 33 N 8b 4.51 .
10 Cr 4a 34 N 8b 1.73 .
10 Cr 4a 35 N 8b 4.12 .
10 Cr 4a 36 N 8b 5.28 .
11 Cr 4a 12 Cr 4a 5.09 .
11 Cr 4a 13 N 8b 4.69 .
11 Cr 4a 14 N 8b 4.05 .
11 Cr 4a 15 N 8b 4.43 .
11 Cr 4a 16 N 8b 4.00 .
11 Cr 4a 17 N 8b 4.05 .
11 Cr 4a 18 N 8b 4.69 .
11 Cr 4a 19 N 8b 4.43 .
11 Cr 4a 20 N 8b 4.00 .
11 Cr 4a 21 N 8b 4.57 .
11 Cr 4a 22 N 8b 1.72 .
11 Cr 4a 23 N 8b 4.37 .
11 Cr 4a 24 N 8b 5.78 .
11 Cr 4a 25 N 8b 1.72 .
11 Cr 4a 26 N 8b 4.57 .
11 Cr 4a 27 N 8b 4.37 .
11 Cr 4a 28 N 8b 5.78 .
11 Cr 4a 29 N 8b 5.28 .
11 Cr 4a 30 N 8b 4.12 .
11 Cr 4a 31 N 8b 1.73 .
11 Cr 4a 32 N 8b 4.51 .
11 Cr 4a 33 N 8b 4.12 .
11 Cr 4a 34 N 8b 5.28 .
11 Cr 4a 35 N 8b 1.73 .
11 Cr 4a 36 N 8b 4.51 .
12 Cr 4a 13 N 8b 4.05 .
12 Cr 4a 14 N 8b 4.69 .
12 Cr 4a 15 N 8b 4.00 .
12 Cr 4a 16 N 8b 4.43 .
12 Cr 4a 17 N 8b 4.69 .
12 Cr 4a 18 N 8b 4.05 .
12 Cr 4a 19 N 8b 4.00 .
12 Cr 4a 20 N 8b 4.43 .
12 Cr 4a 21 N 8b 1.72 .
12 Cr 4a 22 N 8b 4.57 .
12 Cr 4a 23 N 8b 5.78 .
12 Cr 4a 24 N 8b 4.37 .
12 Cr 4a 25 N 8b 4.57 .
12 Cr 4a 26 N 8b 1.72 .
12 Cr 4a 27 N 8b 5.78 .
12 Cr 4a 28 N 8b 4.37 .
12 Cr 4a 29 N 8b 4.12 .
12 Cr 4a 30 N 8b 5.28 .
12 Cr 4a 31 N 8b 4.51 .
12 Cr 4a 32 N 8b 1.73 .
12 Cr 4a 33 N 8b 5.28 .
12 Cr 4a 34 N 8b 4.12 .
12 Cr 4a 35 N 8b 4.51 .
12 Cr 4a 36 N 8b 1.73 .
13 N 8b 14 N 8b 5.19 .
13 N 8b 15 N 8b 2.83 .
13 N 8b 16 N 8b 2.83 .
13 N 8b 17 N 8b 4.05 .
13 N 8b 18 N 8b 5.66 .
13 N 8b 19 N 8b 5.22 .
13 N 8b 20 N 8b 6.07 .
13 N 8b 21 N 8b 2.91 .
13 N 8b 22 N 8b 5.44 .
13 N 8b 23 N 8b 5.22 .
13 N 8b 24 N 8b 2.79 .
13 N 8b 25 N 8b 3.89 .
13 N 8b 26 N 8b 4.48 .
13 N 8b 27 N 8b 4.00 .
13 N 8b 28 N 8b 4.87 .
13 N 8b 29 N 8b 2.84 .
13 N 8b 30 N 8b 4.36 .
13 N 8b 31 N 8b 5.41 .
13 N 8b 32 N 8b 2.77 .
13 N 8b 33 N 8b 4.75 .
13 N 8b 34 N 8b 4.57 .
13 N 8b 35 N 8b 4.18 .
13 N 8b 36 N 8b 4.43 .
14 N 8b 15 N 8b 2.83 .
14 N 8b 16 N 8b 2.83 .
14 N 8b 17 N 8b 5.66 .
14 N 8b 18 N 8b 4.05 .
14 N 8b 19 N 8b 6.07 .
14 N 8b 20 N 8b 5.22 .
14 N 8b 21 N 8b 5.44 .
14 N 8b 22 N 8b 2.91 .
14 N 8b 23 N 8b 2.79 .
14 N 8b 24 N 8b 5.22 .
14 N 8b 25 N 8b 4.48 .
14 N 8b 26 N 8b 3.89 .
14 N 8b 27 N 8b 4.87 .
14 N 8b 28 N 8b 4.00 .
14 N 8b 29 N 8b 4.36 .
14 N 8b 30 N 8b 2.84 .
14 N 8b 31 N 8b 2.77 .
14 N 8b 32 N 8b 5.41 .
14 N 8b 33 N 8b 4.57 .
14 N 8b 34 N 8b 4.75 .
14 N 8b 35 N 8b 4.43 .
14 N 8b 36 N 8b 4.18 .
15 N 8b 16 N 8b 5.19 .
15 N 8b 17 N 8b 6.07 .
15 N 8b 18 N 8b 5.22 .
15 N 8b 19 N 8b 4.05 .
15 N 8b 20 N 8b 5.66 .
15 N 8b 21 N 8b 2.79 .
15 N 8b 22 N 8b 5.22 .
15 N 8b 23 N 8b 2.91 .
15 N 8b 24 N 8b 5.44 .
15 N 8b 25 N 8b 4.87 .
15 N 8b 26 N 8b 4.00 .
15 N 8b 27 N 8b 3.89 .
15 N 8b 28 N 8b 4.48 .
15 N 8b 29 N 8b 2.77 .
15 N 8b 30 N 8b 5.41 .
15 N 8b 31 N 8b 2.84 .
15 N 8b 32 N 8b 4.36 .
15 N 8b 33 N 8b 4.43 .
15 N 8b 34 N 8b 4.18 .
15 N 8b 35 N 8b 4.75 .
15 N 8b 36 N 8b 4.57 .
16 N 8b 17 N 8b 5.22 .
16 N 8b 18 N 8b 6.07 .
16 N 8b 19 N 8b 5.66 .
16 N 8b 20 N 8b 4.05 .
16 N 8b 21 N 8b 5.22 .
16 N 8b 22 N 8b 2.79 .
16 N 8b 23 N 8b 5.44 .
16 N 8b 24 N 8b 2.91 .
16 N 8b 25 N 8b 4.00 .
16 N 8b 26 N 8b 4.87 .
16 N 8b 27 N 8b 4.48 .
16 N 8b 28 N 8b 3.89 .
16 N 8b 29 N 8b 5.41 .
16 N 8b 30 N 8b 2.77 .
16 N 8b 31 N 8b 4.36 .
16 N 8b 32 N 8b 2.84 .
16 N 8b 33 N 8b 4.18 .
16 N 8b 34 N 8b 4.43 .
16 N 8b 35 N 8b 4.57 .
16 N 8b 36 N 8b 4.75 .
17 N 8b 18 N 8b 5.19 .
17 N 8b 19 N 8b 2.83 .
17 N 8b 20 N 8b 2.83 .
17 N 8b 21 N 8b 3.89 .
17 N 8b 22 N 8b 4.48 .
17 N 8b 23 N 8b 4.87 .
17 N 8b 24 N 8b 4.00 .
17 N 8b 25 N 8b 2.91 .
17 N 8b 26 N 8b 5.44 .
17 N 8b 27 N 8b 2.79 .
17 N 8b 28 N 8b 5.22 .
17 N 8b 29 N 8b 4.75 .
17 N 8b 30 N 8b 4.57 .
17 N 8b 31 N 8b 4.43 .
17 N 8b 32 N 8b 4.18 .
17 N 8b 33 N 8b 2.84 .
17 N 8b 34 N 8b 4.36 .
17 N 8b 35 N 8b 2.77 .
17 N 8b 36 N 8b 5.41 .
18 N 8b 19 N 8b 2.83 .
18 N 8b 20 N 8b 2.83 .
18 N 8b 21 N 8b 4.48 .
18 N 8b 22 N 8b 3.89 .
18 N 8b 23 N 8b 4.00 .
18 N 8b 24 N 8b 4.87 .
18 N 8b 25 N 8b 5.44 .
18 N 8b 26 N 8b 2.91 .
18 N 8b 27 N 8b 5.22 .
18 N 8b 28 N 8b 2.79 .
18 N 8b 29 N 8b 4.57 .
18 N 8b 30 N 8b 4.75 .
18 N 8b 31 N 8b 4.18 .
18 N 8b 32 N 8b 4.43 .
18 N 8b 33 N 8b 4.36 .
18 N 8b 34 N 8b 2.84 .
18 N 8b 35 N 8b 5.41 .
18 N 8b 36 N 8b 2.77 .
19 N 8b 20 N 8b 5.19 .
19 N 8b 21 N 8b 4.00 .
19 N 8b 22 N 8b 4.87 .
19 N 8b 23 N 8b 3.89 .
19 N 8b 24 N 8b 4.48 .
19 N 8b 25 N 8b 5.22 .
19 N 8b 26 N 8b 2.79 .
19 N 8b 27 N 8b 2.91 .
19 N 8b 28 N 8b 5.44 .
19 N 8b 29 N 8b 4.18 .
19 N 8b 30 N 8b 4.43 .
19 N 8b 31 N 8b 4.75 .
19 N 8b 32 N 8b 4.57 .
19 N 8b 33 N 8b 5.41 .
19 N 8b 34 N 8b 2.77 .
19 N 8b 35 N 8b 2.84 .
19 N 8b 36 N 8b 4.36 .
20 N 8b 21 N 8b 4.87 .
20 N 8b 22 N 8b 4.00 .
20 N 8b 23 N 8b 4.48 .
20 N 8b 24 N 8b 3.89 .
20 N 8b 25 N 8b 2.79 .
20 N 8b 26 N 8b 5.22 .
20 N 8b 27 N 8b 5.44 .
20 N 8b 28 N 8b 2.91 .
20 N 8b 29 N 8b 4.43 .
20 N 8b 30 N 8b 4.18 .
20 N 8b 31 N 8b 4.57 .
20 N 8b 32 N 8b 4.75 .
20 N 8b 33 N 8b 2.77 .
20 N 8b 34 N 8b 5.41 .
20 N 8b 35 N 8b 4.36 .
20 N 8b 36 N 8b 2.84 .
21 N 8b 22 N 8b 5.36 .
21 N 8b 23 N 8b 5.18 .
21 N 8b 24 N 8b 5.18 .
21 N 8b 25 N 8b 3.85 .
21 N 8b 26 N 8b 2.77 .
21 N 8b 27 N 8b 4.87 .
21 N 8b 28 N 8b 5.59 .
21 N 8b 29 N 8b 2.81 .
21 N 8b 30 N 8b 6.05 .
21 N 8b 31 N 8b 4.31 .
21 N 8b 32 N 8b 2.83 .
21 N 8b 33 N 8b 4.77 .
21 N 8b 34 N 8b 5.11 .
21 N 8b 35 N 8b 3.93 .
21 N 8b 36 N 8b 2.83 .
22 N 8b 23 N 8b 5.18 .
22 N 8b 24 N 8b 5.18 .
22 N 8b 25 N 8b 2.77 .
22 N 8b 26 N 8b 3.85 .
22 N 8b 27 N 8b 5.59 .
22 N 8b 28 N 8b 4.87 .
22 N 8b 29 N 8b 6.05 .
22 N 8b 30 N 8b 2.81 .
22 N 8b 31 N 8b 2.83 .
22 N 8b 32 N 8b 4.31 .
22 N 8b 33 N 8b 5.11 .
22 N 8b 34 N 8b 4.77 .
22 N 8b 35 N 8b 2.83 .
22 N 8b 36 N 8b 3.93 .
23 N 8b 24 N 8b 5.36 .
23 N 8b 25 N 8b 5.59 .
23 N 8b 26 N 8b 4.87 .
23 N 8b 27 N 8b 3.85 .
23 N 8b 28 N 8b 2.77 .
23 N 8b 29 N 8b 2.83 .
23 N 8b 30 N 8b 4.31 .
23 N 8b 31 N 8b 2.81 .
23 N 8b 32 N 8b 6.05 .
23 N 8b 33 N 8b 2.83 .
23 N 8b 34 N 8b 3.93 .
23 N 8b 35 N 8b 4.77 .
23 N 8b 36 N 8b 5.11 .
24 N 8b 25 N 8b 4.87 .
24 N 8b 26 N 8b 5.59 .
24 N 8b 27 N 8b 2.77 .
24 N 8b 28 N 8b 3.85 .
24 N 8b 29 N 8b 4.31 .
24 N 8b 30 N 8b 2.83 .
24 N 8b 31 N 8b 6.05 .
24 N 8b 32 N 8b 2.81 .
24 N 8b 33 N 8b 3.93 .
24 N 8b 34 N 8b 2.83 .
24 N 8b 35 N 8b 5.11 .
24 N 8b 36 N 8b 4.77 .
25 N 8b 26 N 8b 5.36 .
25 N 8b 27 N 8b 5.18 .
25 N 8b 28 N 8b 5.18 .
25 N 8b 29 N 8b 4.77 .
25 N 8b 30 N 8b 5.11 .
25 N 8b 31 N 8b 2.83 .
25 N 8b 32 N 8b 3.93 .
25 N 8b 33 N 8b 2.81 .
25 N 8b 34 N 8b 6.05 .
25 N 8b 35 N 8b 2.83 .
25 N 8b 36 N 8b 4.31 .
26 N 8b 27 N 8b 5.18 .
26 N 8b 28 N 8b 5.18 .
26 N 8b 29 N 8b 5.11 .
26 N 8b 30 N 8b 4.77 .
26 N 8b 31 N 8b 3.93 .
26 N 8b 32 N 8b 2.83 .
26 N 8b 33 N 8b 6.05 .
26 N 8b 34 N 8b 2.81 .
26 N 8b 35 N 8b 4.31 .
26 N 8b 36 N 8b 2.83 .
27 N 8b 28 N 8b 5.36 .
27 N 8b 29 N 8b 3.93 .
27 N 8b 30 N 8b 2.83 .
27 N 8b 31 N 8b 4.77 .
27 N 8b 32 N 8b 5.11 .
27 N 8b 33 N 8b 4.31 .
27 N 8b 34 N 8b 2.83 .
27 N 8b 35 N 8b 2.81 .
27 N 8b 36 N 8b 6.05 .
28 N 8b 29 N 8b 2.83 .
28 N 8b 30 N 8b 3.93 .
28 N 8b 31 N 8b 5.11 .
28 N 8b 32 N 8b 4.77 .
28 N 8b 33 N 8b 2.83 .
28 N 8b 34 N 8b 4.31 .
28 N 8b 35 N 8b 6.05 .
28 N 8b 36 N 8b 2.81 .
29 N 8b 30 N 8b 6.22 .
29 N 8b 31 N 8b 4.36 .
29 N 8b 32 N 8b 4.36 .
29 N 8b 33 N 8b 2.84 .
29 N 8b 34 N 8b 4.48 .
29 N 8b 35 N 8b 6.17 .
29 N 8b 36 N 8b 4.13 .
30 N 8b 31 N 8b 4.36 .
30 N 8b 32 N 8b 4.36 .
30 N 8b 33 N 8b 4.48 .
30 N 8b 34 N 8b 2.84 .
30 N 8b 35 N 8b 4.13 .
30 N 8b 36 N 8b 6.17 .
31 N 8b 32 N 8b 6.22 .
31 N 8b 33 N 8b 4.13 .
31 N 8b 34 N 8b 6.17 .
31 N 8b 35 N 8b 2.84 .
31 N 8b 36 N 8b 4.48 .
32 N 8b 33 N 8b 6.17 .
32 N 8b 34 N 8b 4.13 .
32 N 8b 35 N 8b 4.48 .
32 N 8b 36 N 8b 2.84 .
33 N 8b 34 N 8b 6.22 .
33 N 8b 35 N 8b 4.36 .
33 N 8b 36 N 8b 4.36 .
34 N 8b 35 N 8b 4.36 .
34 N 8b 36 N 8b 4.36 .
35 N 8b 36 N 8b 6.22 .
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-1014339
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