Material:

CrN2

ID:

MMD-3601

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

hexagonal

Space group number

194

Hermann-Mauguin

P6_3/mmc

Hall

-P 6c 2c

Point group

6/mmm

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

4

Structure search

MP

Lattice parameters:

a (Å)

10.5869

b (Å)

10.5869

c (Å)

11.0429

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

1071.888

Density (g/cm3)

1.487

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

160.1 meV/atom

Formation energy above hull

513.9 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 12k 0.430445 0.569555 0.105038 -0.00 . .
2 Cr 12k 0.430445 0.860890 0.105038 -0.00 . .
3 Cr 12k 0.139110 0.569555 0.105038 -0.00 . .
4 Cr 12k 0.569555 0.430445 0.894962 -0.00 . .
5 Cr 12k 0.569555 0.139110 0.894962 -0.00 . .
6 Cr 12k 0.860890 0.430445 0.894962 -0.00 . .
7 Cr 12k 0.569555 0.430445 0.605038 -0.00 . .
8 Cr 12k 0.569555 0.139110 0.605038 -0.00 . .
9 Cr 12k 0.860890 0.430445 0.605038 -0.00 . .
10 Cr 12k 0.430445 0.569555 0.394962 -0.00 . .
11 Cr 12k 0.430445 0.860890 0.394962 -0.00 . .
12 Cr 12k 0.139110 0.569555 0.394962 -0.00 . .
13 N 6g 0.000000 0.500000 0.000000 0.00 . .
14 N 6g 0.500000 0.500000 0.000000 0.00 . .
15 N 6g 0.500000 0.000000 0.000000 0.00 . .
16 N 6g 0.000000 0.500000 0.500000 0.00 . .
17 N 6g 0.500000 0.500000 0.500000 0.00 . .
18 N 6g 0.500000 0.000000 0.500000 0.00 . .
19 N 12k 0.513732 0.756866 0.084491 0.00 . .
20 N 12k 0.243134 0.756866 0.084491 0.00 . .
21 N 12k 0.243134 0.486268 0.084491 0.00 . .
22 N 12k 0.486268 0.243134 0.915509 0.00 . .
23 N 12k 0.756866 0.243134 0.915509 0.00 . .
24 N 12k 0.756866 0.513732 0.915509 0.00 . .
25 N 12k 0.486268 0.243134 0.584491 0.00 . .
26 N 12k 0.756866 0.243134 0.584491 0.00 . .
27 N 12k 0.756866 0.513732 0.584491 0.00 . .
28 N 12k 0.513732 0.756866 0.415509 0.00 . .
29 N 12k 0.243134 0.756866 0.415509 0.00 . .
30 N 12k 0.243134 0.486268 0.415509 0.00 . .
31 N 6h 0.934018 0.467009 0.750000 0.00 . .
32 N 6h 0.532991 0.467009 0.750000 0.00 . .
33 N 6h 0.532991 0.065982 0.750000 0.00 . .
34 N 6h 0.065982 0.532991 0.250000 0.00 . .
35 N 6h 0.467009 0.532991 0.250000 0.00 . .
36 N 6h 0.467009 0.934018 0.250000 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 12k 2 Cr 12k 3.08 .
1 Cr 12k 3 Cr 12k 3.08 .
1 Cr 12k 4 Cr 12k 3.45 .
1 Cr 12k 5 Cr 12k 5.92 .
1 Cr 12k 6 Cr 12k 5.92 .
1 Cr 12k 7 Cr 12k 6.08 .
1 Cr 12k 8 Cr 12k 7.75 .
1 Cr 12k 9 Cr 12k 7.75 .
1 Cr 12k 10 Cr 12k 3.20 .
1 Cr 12k 11 Cr 12k 4.45 .
1 Cr 12k 12 Cr 12k 4.45 .
1 Cr 12k 13 N 6g 4.39 .
1 Cr 12k 14 N 6g 1.72 .
1 Cr 12k 15 N 6g 4.39 .
1 Cr 12k 16 N 6g 6.08 .
1 Cr 12k 17 N 6g 4.54 .
1 Cr 12k 18 N 6g 6.08 .
1 Cr 12k 19 N 12k 1.74 .
1 Cr 12k 20 N 12k 3.44 .
1 Cr 12k 21 N 12k 1.74 .
1 Cr 12k 22 N 12k 4.33 .
1 Cr 12k 23 N 12k 6.34 .
1 Cr 12k 24 N 12k 4.33 .
1 Cr 12k 25 N 12k 6.51 .
1 Cr 12k 26 N 12k 7.99 .
1 Cr 12k 27 N 12k 6.51 .
1 Cr 12k 28 N 12k 3.84 .
1 Cr 12k 29 N 12k 4.85 .
1 Cr 12k 30 N 12k 3.84 .
1 Cr 12k 31 N 6h 6.20 .
1 Cr 12k 32 N 6h 4.35 .
1 Cr 12k 33 N 6h 6.20 .
1 Cr 12k 34 N 6h 4.01 .
1 Cr 12k 35 N 6h 1.74 .
1 Cr 12k 36 N 6h 4.01 .
2 Cr 12k 3 Cr 12k 3.08 .
2 Cr 12k 4 Cr 12k 5.92 .
2 Cr 12k 5 Cr 12k 3.45 .
2 Cr 12k 6 Cr 12k 5.92 .
2 Cr 12k 7 Cr 12k 7.75 .
2 Cr 12k 8 Cr 12k 6.08 .
2 Cr 12k 9 Cr 12k 7.75 .
2 Cr 12k 10 Cr 12k 4.45 .
2 Cr 12k 11 Cr 12k 3.20 .
2 Cr 12k 12 Cr 12k 4.45 .
2 Cr 12k 13 N 6g 4.39 .
2 Cr 12k 14 N 6g 4.39 .
2 Cr 12k 15 N 6g 1.72 .
2 Cr 12k 16 N 6g 6.08 .
2 Cr 12k 17 N 6g 6.08 .
2 Cr 12k 18 N 6g 4.54 .
2 Cr 12k 19 N 12k 1.74 .
2 Cr 12k 20 N 12k 1.74 .
2 Cr 12k 21 N 12k 3.44 .
2 Cr 12k 22 N 12k 4.33 .
2 Cr 12k 23 N 12k 4.33 .
2 Cr 12k 24 N 12k 6.34 .
2 Cr 12k 25 N 12k 6.51 .
2 Cr 12k 26 N 12k 6.51 .
2 Cr 12k 27 N 12k 7.99 .
2 Cr 12k 28 N 12k 3.84 .
2 Cr 12k 29 N 12k 3.84 .
2 Cr 12k 30 N 12k 4.85 .
2 Cr 12k 31 N 6h 6.20 .
2 Cr 12k 32 N 6h 6.20 .
2 Cr 12k 33 N 6h 4.35 .
2 Cr 12k 34 N 6h 4.01 .
2 Cr 12k 35 N 6h 4.01 .
2 Cr 12k 36 N 6h 1.74 .
3 Cr 12k 4 Cr 12k 5.92 .
3 Cr 12k 5 Cr 12k 5.92 .
3 Cr 12k 6 Cr 12k 3.45 .
3 Cr 12k 7 Cr 12k 7.75 .
3 Cr 12k 8 Cr 12k 7.75 .
3 Cr 12k 9 Cr 12k 6.08 .
3 Cr 12k 10 Cr 12k 4.45 .
3 Cr 12k 11 Cr 12k 4.45 .
3 Cr 12k 12 Cr 12k 3.20 .
3 Cr 12k 13 N 6g 1.72 .
3 Cr 12k 14 N 6g 4.39 .
3 Cr 12k 15 N 6g 4.39 .
3 Cr 12k 16 N 6g 4.54 .
3 Cr 12k 17 N 6g 6.08 .
3 Cr 12k 18 N 6g 6.08 .
3 Cr 12k 19 N 12k 3.44 .
3 Cr 12k 20 N 12k 1.74 .
3 Cr 12k 21 N 12k 1.74 .
3 Cr 12k 22 N 12k 6.34 .
3 Cr 12k 23 N 12k 4.33 .
3 Cr 12k 24 N 12k 4.33 .
3 Cr 12k 25 N 12k 7.99 .
3 Cr 12k 26 N 12k 6.51 .
3 Cr 12k 27 N 12k 6.51 .
3 Cr 12k 28 N 12k 4.85 .
3 Cr 12k 29 N 12k 3.84 .
3 Cr 12k 30 N 12k 3.84 .
3 Cr 12k 31 N 6h 4.35 .
3 Cr 12k 32 N 6h 6.20 .
3 Cr 12k 33 N 6h 6.20 .
3 Cr 12k 34 N 6h 1.74 .
3 Cr 12k 35 N 6h 4.01 .
3 Cr 12k 36 N 6h 4.01 .
4 Cr 12k 5 Cr 12k 3.08 .
4 Cr 12k 6 Cr 12k 3.08 .
4 Cr 12k 7 Cr 12k 3.20 .
4 Cr 12k 8 Cr 12k 4.45 .
4 Cr 12k 9 Cr 12k 4.45 .
4 Cr 12k 10 Cr 12k 6.08 .
4 Cr 12k 11 Cr 12k 7.75 .
4 Cr 12k 12 Cr 12k 7.75 .
4 Cr 12k 13 N 6g 4.39 .
4 Cr 12k 14 N 6g 1.72 .
4 Cr 12k 15 N 6g 4.39 .
4 Cr 12k 16 N 6g 6.08 .
4 Cr 12k 17 N 6g 4.54 .
4 Cr 12k 18 N 6g 6.08 .
4 Cr 12k 19 N 12k 4.33 .
4 Cr 12k 20 N 12k 6.34 .
4 Cr 12k 21 N 12k 4.33 .
4 Cr 12k 22 N 12k 1.74 .
4 Cr 12k 23 N 12k 3.44 .
4 Cr 12k 24 N 12k 1.74 .
4 Cr 12k 25 N 12k 3.84 .
4 Cr 12k 26 N 12k 4.85 .
4 Cr 12k 27 N 12k 3.84 .
4 Cr 12k 28 N 12k 6.51 .
4 Cr 12k 29 N 12k 7.99 .
4 Cr 12k 30 N 12k 6.51 .
4 Cr 12k 31 N 6h 4.01 .
4 Cr 12k 32 N 6h 1.74 .
4 Cr 12k 33 N 6h 4.01 .
4 Cr 12k 34 N 6h 6.20 .
4 Cr 12k 35 N 6h 4.35 .
4 Cr 12k 36 N 6h 6.20 .
5 Cr 12k 6 Cr 12k 3.08 .
5 Cr 12k 7 Cr 12k 4.45 .
5 Cr 12k 8 Cr 12k 3.20 .
5 Cr 12k 9 Cr 12k 4.45 .
5 Cr 12k 10 Cr 12k 7.75 .
5 Cr 12k 11 Cr 12k 6.08 .
5 Cr 12k 12 Cr 12k 7.75 .
5 Cr 12k 13 N 6g 4.39 .
5 Cr 12k 14 N 6g 4.39 .
5 Cr 12k 15 N 6g 1.72 .
5 Cr 12k 16 N 6g 6.08 .
5 Cr 12k 17 N 6g 6.08 .
5 Cr 12k 18 N 6g 4.54 .
5 Cr 12k 19 N 12k 4.33 .
5 Cr 12k 20 N 12k 4.33 .
5 Cr 12k 21 N 12k 6.34 .
5 Cr 12k 22 N 12k 1.74 .
5 Cr 12k 23 N 12k 1.74 .
5 Cr 12k 24 N 12k 3.44 .
5 Cr 12k 25 N 12k 3.84 .
5 Cr 12k 26 N 12k 3.84 .
5 Cr 12k 27 N 12k 4.85 .
5 Cr 12k 28 N 12k 6.51 .
5 Cr 12k 29 N 12k 6.51 .
5 Cr 12k 30 N 12k 7.99 .
5 Cr 12k 31 N 6h 4.01 .
5 Cr 12k 32 N 6h 4.01 .
5 Cr 12k 33 N 6h 1.74 .
5 Cr 12k 34 N 6h 6.20 .
5 Cr 12k 35 N 6h 6.20 .
5 Cr 12k 36 N 6h 4.35 .
6 Cr 12k 7 Cr 12k 4.45 .
6 Cr 12k 8 Cr 12k 4.45 .
6 Cr 12k 9 Cr 12k 3.20 .
6 Cr 12k 10 Cr 12k 7.75 .
6 Cr 12k 11 Cr 12k 7.75 .
6 Cr 12k 12 Cr 12k 6.08 .
6 Cr 12k 13 N 6g 1.72 .
6 Cr 12k 14 N 6g 4.39 .
6 Cr 12k 15 N 6g 4.39 .
6 Cr 12k 16 N 6g 4.54 .
6 Cr 12k 17 N 6g 6.08 .
6 Cr 12k 18 N 6g 6.08 .
6 Cr 12k 19 N 12k 6.34 .
6 Cr 12k 20 N 12k 4.33 .
6 Cr 12k 21 N 12k 4.33 .
6 Cr 12k 22 N 12k 3.44 .
6 Cr 12k 23 N 12k 1.74 .
6 Cr 12k 24 N 12k 1.74 .
6 Cr 12k 25 N 12k 4.85 .
6 Cr 12k 26 N 12k 3.84 .
6 Cr 12k 27 N 12k 3.84 .
6 Cr 12k 28 N 12k 7.99 .
6 Cr 12k 29 N 12k 6.51 .
6 Cr 12k 30 N 12k 6.51 .
6 Cr 12k 31 N 6h 1.74 .
6 Cr 12k 32 N 6h 4.01 .
6 Cr 12k 33 N 6h 4.01 .
6 Cr 12k 34 N 6h 4.35 .
6 Cr 12k 35 N 6h 6.20 .
6 Cr 12k 36 N 6h 6.20 .
7 Cr 12k 8 Cr 12k 3.08 .
7 Cr 12k 9 Cr 12k 3.08 .
7 Cr 12k 10 Cr 12k 3.45 .
7 Cr 12k 11 Cr 12k 5.92 .
7 Cr 12k 12 Cr 12k 5.92 .
7 Cr 12k 13 N 6g 6.08 .
7 Cr 12k 14 N 6g 4.54 .
7 Cr 12k 15 N 6g 6.08 .
7 Cr 12k 16 N 6g 4.39 .
7 Cr 12k 17 N 6g 1.72 .
7 Cr 12k 18 N 6g 4.39 .
7 Cr 12k 19 N 12k 6.51 .
7 Cr 12k 20 N 12k 7.99 .
7 Cr 12k 21 N 12k 6.51 .
7 Cr 12k 22 N 12k 3.84 .
7 Cr 12k 23 N 12k 4.85 .
7 Cr 12k 24 N 12k 3.84 .
7 Cr 12k 25 N 12k 1.74 .
7 Cr 12k 26 N 12k 3.44 .
7 Cr 12k 27 N 12k 1.74 .
7 Cr 12k 28 N 12k 4.33 .
7 Cr 12k 29 N 12k 6.34 .
7 Cr 12k 30 N 12k 4.33 .
7 Cr 12k 31 N 6h 4.01 .
7 Cr 12k 32 N 6h 1.74 .
7 Cr 12k 33 N 6h 4.01 .
7 Cr 12k 34 N 6h 6.20 .
7 Cr 12k 35 N 6h 4.35 .
7 Cr 12k 36 N 6h 6.20 .
8 Cr 12k 9 Cr 12k 3.08 .
8 Cr 12k 10 Cr 12k 5.92 .
8 Cr 12k 11 Cr 12k 3.45 .
8 Cr 12k 12 Cr 12k 5.92 .
8 Cr 12k 13 N 6g 6.08 .
8 Cr 12k 14 N 6g 6.08 .
8 Cr 12k 15 N 6g 4.54 .
8 Cr 12k 16 N 6g 4.39 .
8 Cr 12k 17 N 6g 4.39 .
8 Cr 12k 18 N 6g 1.72 .
8 Cr 12k 19 N 12k 6.51 .
8 Cr 12k 20 N 12k 6.51 .
8 Cr 12k 21 N 12k 7.99 .
8 Cr 12k 22 N 12k 3.84 .
8 Cr 12k 23 N 12k 3.84 .
8 Cr 12k 24 N 12k 4.85 .
8 Cr 12k 25 N 12k 1.74 .
8 Cr 12k 26 N 12k 1.74 .
8 Cr 12k 27 N 12k 3.44 .
8 Cr 12k 28 N 12k 4.33 .
8 Cr 12k 29 N 12k 4.33 .
8 Cr 12k 30 N 12k 6.34 .
8 Cr 12k 31 N 6h 4.01 .
8 Cr 12k 32 N 6h 4.01 .
8 Cr 12k 33 N 6h 1.74 .
8 Cr 12k 34 N 6h 6.20 .
8 Cr 12k 35 N 6h 6.20 .
8 Cr 12k 36 N 6h 4.35 .
9 Cr 12k 10 Cr 12k 5.92 .
9 Cr 12k 11 Cr 12k 5.92 .
9 Cr 12k 12 Cr 12k 3.45 .
9 Cr 12k 13 N 6g 4.54 .
9 Cr 12k 14 N 6g 6.08 .
9 Cr 12k 15 N 6g 6.08 .
9 Cr 12k 16 N 6g 1.72 .
9 Cr 12k 17 N 6g 4.39 .
9 Cr 12k 18 N 6g 4.39 .
9 Cr 12k 19 N 12k 7.99 .
9 Cr 12k 20 N 12k 6.51 .
9 Cr 12k 21 N 12k 6.51 .
9 Cr 12k 22 N 12k 4.85 .
9 Cr 12k 23 N 12k 3.84 .
9 Cr 12k 24 N 12k 3.84 .
9 Cr 12k 25 N 12k 3.44 .
9 Cr 12k 26 N 12k 1.74 .
9 Cr 12k 27 N 12k 1.74 .
9 Cr 12k 28 N 12k 6.34 .
9 Cr 12k 29 N 12k 4.33 .
9 Cr 12k 30 N 12k 4.33 .
9 Cr 12k 31 N 6h 1.74 .
9 Cr 12k 32 N 6h 4.01 .
9 Cr 12k 33 N 6h 4.01 .
9 Cr 12k 34 N 6h 4.35 .
9 Cr 12k 35 N 6h 6.20 .
9 Cr 12k 36 N 6h 6.20 .
10 Cr 12k 11 Cr 12k 3.08 .
10 Cr 12k 12 Cr 12k 3.08 .
10 Cr 12k 13 N 6g 6.08 .
10 Cr 12k 14 N 6g 4.54 .
10 Cr 12k 15 N 6g 6.08 .
10 Cr 12k 16 N 6g 4.39 .
10 Cr 12k 17 N 6g 1.72 .
10 Cr 12k 18 N 6g 4.39 .
10 Cr 12k 19 N 12k 3.84 .
10 Cr 12k 20 N 12k 4.85 .
10 Cr 12k 21 N 12k 3.84 .
10 Cr 12k 22 N 12k 6.51 .
10 Cr 12k 23 N 12k 7.99 .
10 Cr 12k 24 N 12k 6.51 .
10 Cr 12k 25 N 12k 4.33 .
10 Cr 12k 26 N 12k 6.34 .
10 Cr 12k 27 N 12k 4.33 .
10 Cr 12k 28 N 12k 1.74 .
10 Cr 12k 29 N 12k 3.44 .
10 Cr 12k 30 N 12k 1.74 .
10 Cr 12k 31 N 6h 6.20 .
10 Cr 12k 32 N 6h 4.35 .
10 Cr 12k 33 N 6h 6.20 .
10 Cr 12k 34 N 6h 4.01 .
10 Cr 12k 35 N 6h 1.74 .
10 Cr 12k 36 N 6h 4.01 .
11 Cr 12k 12 Cr 12k 3.08 .
11 Cr 12k 13 N 6g 6.08 .
11 Cr 12k 14 N 6g 6.08 .
11 Cr 12k 15 N 6g 4.54 .
11 Cr 12k 16 N 6g 4.39 .
11 Cr 12k 17 N 6g 4.39 .
11 Cr 12k 18 N 6g 1.72 .
11 Cr 12k 19 N 12k 3.84 .
11 Cr 12k 20 N 12k 3.84 .
11 Cr 12k 21 N 12k 4.85 .
11 Cr 12k 22 N 12k 6.51 .
11 Cr 12k 23 N 12k 6.51 .
11 Cr 12k 24 N 12k 7.99 .
11 Cr 12k 25 N 12k 4.33 .
11 Cr 12k 26 N 12k 4.33 .
11 Cr 12k 27 N 12k 6.34 .
11 Cr 12k 28 N 12k 1.74 .
11 Cr 12k 29 N 12k 1.74 .
11 Cr 12k 30 N 12k 3.44 .
11 Cr 12k 31 N 6h 6.20 .
11 Cr 12k 32 N 6h 6.20 .
11 Cr 12k 33 N 6h 4.35 .
11 Cr 12k 34 N 6h 4.01 .
11 Cr 12k 35 N 6h 4.01 .
11 Cr 12k 36 N 6h 1.74 .
12 Cr 12k 13 N 6g 4.54 .
12 Cr 12k 14 N 6g 6.08 .
12 Cr 12k 15 N 6g 6.08 .
12 Cr 12k 16 N 6g 1.72 .
12 Cr 12k 17 N 6g 4.39 .
12 Cr 12k 18 N 6g 4.39 .
12 Cr 12k 19 N 12k 4.85 .
12 Cr 12k 20 N 12k 3.84 .
12 Cr 12k 21 N 12k 3.84 .
12 Cr 12k 22 N 12k 7.99 .
12 Cr 12k 23 N 12k 6.51 .
12 Cr 12k 24 N 12k 6.51 .
12 Cr 12k 25 N 12k 6.34 .
12 Cr 12k 26 N 12k 4.33 .
12 Cr 12k 27 N 12k 4.33 .
12 Cr 12k 28 N 12k 3.44 .
12 Cr 12k 29 N 12k 1.74 .
12 Cr 12k 30 N 12k 1.74 .
12 Cr 12k 31 N 6h 4.35 .
12 Cr 12k 32 N 6h 6.20 .
12 Cr 12k 33 N 6h 6.20 .
12 Cr 12k 34 N 6h 1.74 .
12 Cr 12k 35 N 6h 4.01 .
12 Cr 12k 36 N 6h 4.01 .
13 N 6g 14 N 6g 5.29 .
13 N 6g 15 N 6g 5.29 .
13 N 6g 16 N 6g 5.52 .
13 N 6g 17 N 6g 7.65 .
13 N 6g 18 N 6g 7.65 .
13 N 6g 19 N 12k 4.80 .
13 N 6g 20 N 12k 2.81 .
13 N 6g 21 N 12k 2.81 .
13 N 6g 22 N 12k 4.80 .
13 N 6g 23 N 12k 2.81 .
13 N 6g 24 N 12k 2.81 .
13 N 6g 25 N 12k 6.58 .
13 N 6g 26 N 12k 5.30 .
13 N 6g 27 N 12k 5.30 .
13 N 6g 28 N 12k 6.58 .
13 N 6g 29 N 12k 5.30 .
13 N 6g 30 N 12k 5.30 .
13 N 6g 31 N 6h 2.83 .
13 N 6g 32 N 6h 5.52 .
13 N 6g 33 N 6h 5.52 .
13 N 6g 34 N 6h 2.83 .
13 N 6g 35 N 6h 5.52 .
13 N 6g 36 N 6h 5.52 .
14 N 6g 15 N 6g 5.29 .
14 N 6g 16 N 6g 7.65 .
14 N 6g 17 N 6g 5.52 .
14 N 6g 18 N 6g 7.65 .
14 N 6g 19 N 12k 2.81 .
14 N 6g 20 N 12k 4.80 .
14 N 6g 21 N 12k 2.81 .
14 N 6g 22 N 12k 2.81 .
14 N 6g 23 N 12k 4.80 .
14 N 6g 24 N 12k 2.81 .
14 N 6g 25 N 12k 5.30 .
14 N 6g 26 N 12k 6.58 .
14 N 6g 27 N 12k 5.30 .
14 N 6g 28 N 12k 5.30 .
14 N 6g 29 N 12k 6.58 .
14 N 6g 30 N 12k 5.30 .
14 N 6g 31 N 6h 5.52 .
14 N 6g 32 N 6h 2.83 .
14 N 6g 33 N 6h 5.52 .
14 N 6g 34 N 6h 5.52 .
14 N 6g 35 N 6h 2.83 .
14 N 6g 36 N 6h 5.52 .
15 N 6g 16 N 6g 7.65 .
15 N 6g 17 N 6g 7.65 .
15 N 6g 18 N 6g 5.52 .
15 N 6g 19 N 12k 2.81 .
15 N 6g 20 N 12k 2.81 .
15 N 6g 21 N 12k 4.80 .
15 N 6g 22 N 12k 2.81 .
15 N 6g 23 N 12k 2.81 .
15 N 6g 24 N 12k 4.80 .
15 N 6g 25 N 12k 5.30 .
15 N 6g 26 N 12k 5.30 .
15 N 6g 27 N 12k 6.58 .
15 N 6g 28 N 12k 5.30 .
15 N 6g 29 N 12k 5.30 .
15 N 6g 30 N 12k 6.58 .
15 N 6g 31 N 6h 5.52 .
15 N 6g 32 N 6h 5.52 .
15 N 6g 33 N 6h 2.83 .
15 N 6g 34 N 6h 5.52 .
15 N 6g 35 N 6h 5.52 .
15 N 6g 36 N 6h 2.83 .
16 N 6g 17 N 6g 5.29 .
16 N 6g 18 N 6g 5.29 .
16 N 6g 19 N 12k 6.58 .
16 N 6g 20 N 12k 5.30 .
16 N 6g 21 N 12k 5.30 .
16 N 6g 22 N 12k 6.58 .
16 N 6g 23 N 12k 5.30 .
16 N 6g 24 N 12k 5.30 .
16 N 6g 25 N 12k 4.80 .
16 N 6g 26 N 12k 2.81 .
16 N 6g 27 N 12k 2.81 .
16 N 6g 28 N 12k 4.80 .
16 N 6g 29 N 12k 2.81 .
16 N 6g 30 N 12k 2.81 .
16 N 6g 31 N 6h 2.83 .
16 N 6g 32 N 6h 5.52 .
16 N 6g 33 N 6h 5.52 .
16 N 6g 34 N 6h 2.83 .
16 N 6g 35 N 6h 5.52 .
16 N 6g 36 N 6h 5.52 .
17 N 6g 18 N 6g 5.29 .
17 N 6g 19 N 12k 5.30 .
17 N 6g 20 N 12k 6.58 .
17 N 6g 21 N 12k 5.30 .
17 N 6g 22 N 12k 5.30 .
17 N 6g 23 N 12k 6.58 .
17 N 6g 24 N 12k 5.30 .
17 N 6g 25 N 12k 2.81 .
17 N 6g 26 N 12k 4.80 .
17 N 6g 27 N 12k 2.81 .
17 N 6g 28 N 12k 2.81 .
17 N 6g 29 N 12k 4.80 .
17 N 6g 30 N 12k 2.81 .
17 N 6g 31 N 6h 5.52 .
17 N 6g 32 N 6h 2.83 .
17 N 6g 33 N 6h 5.52 .
17 N 6g 34 N 6h 5.52 .
17 N 6g 35 N 6h 2.83 .
17 N 6g 36 N 6h 5.52 .
18 N 6g 19 N 12k 5.30 .
18 N 6g 20 N 12k 5.30 .
18 N 6g 21 N 12k 6.58 .
18 N 6g 22 N 12k 5.30 .
18 N 6g 23 N 12k 5.30 .
18 N 6g 24 N 12k 6.58 .
18 N 6g 25 N 12k 2.81 .
18 N 6g 26 N 12k 2.81 .
18 N 6g 27 N 12k 4.80 .
18 N 6g 28 N 12k 2.81 .
18 N 6g 29 N 12k 2.81 .
18 N 6g 30 N 12k 4.80 .
18 N 6g 31 N 6h 5.52 .
18 N 6g 32 N 6h 5.52 .
18 N 6g 33 N 6h 2.83 .
18 N 6g 34 N 6h 5.52 .
18 N 6g 35 N 6h 5.52 .
18 N 6g 36 N 6h 2.83 .
19 N 12k 20 N 12k 2.86 .
19 N 12k 21 N 12k 2.86 .
19 N 12k 22 N 12k 5.62 .
19 N 12k 23 N 12k 4.83 .
19 N 12k 24 N 12k 4.83 .
19 N 12k 25 N 12k 7.65 .
19 N 12k 26 N 12k 7.10 .
19 N 12k 27 N 12k 7.10 .
19 N 12k 28 N 12k 3.66 .
19 N 12k 29 N 12k 4.64 .
19 N 12k 30 N 12k 4.64 .
19 N 12k 31 N 6h 6.47 .
19 N 12k 32 N 6h 4.87 .
19 N 12k 33 N 6h 4.87 .
19 N 12k 34 N 6h 4.49 .
19 N 12k 35 N 6h 2.83 .
19 N 12k 36 N 6h 2.83 .
20 N 12k 21 N 12k 2.86 .
20 N 12k 22 N 12k 4.83 .
20 N 12k 23 N 12k 5.62 .
20 N 12k 24 N 12k 4.83 .
20 N 12k 25 N 12k 7.10 .
20 N 12k 26 N 12k 7.65 .
20 N 12k 27 N 12k 7.10 .
20 N 12k 28 N 12k 4.64 .
20 N 12k 29 N 12k 3.66 .
20 N 12k 30 N 12k 4.64 .
20 N 12k 31 N 6h 4.87 .
20 N 12k 32 N 6h 6.47 .
20 N 12k 33 N 6h 4.87 .
20 N 12k 34 N 6h 2.83 .
20 N 12k 35 N 6h 4.49 .
20 N 12k 36 N 6h 2.83 .
21 N 12k 22 N 12k 4.83 .
21 N 12k 23 N 12k 4.83 .
21 N 12k 24 N 12k 5.62 .
21 N 12k 25 N 12k 7.10 .
21 N 12k 26 N 12k 7.10 .
21 N 12k 27 N 12k 7.65 .
21 N 12k 28 N 12k 4.64 .
21 N 12k 29 N 12k 4.64 .
21 N 12k 30 N 12k 3.66 .
21 N 12k 31 N 6h 4.87 .
21 N 12k 32 N 6h 4.87 .
21 N 12k 33 N 6h 6.47 .
21 N 12k 34 N 6h 2.83 .
21 N 12k 35 N 6h 2.83 .
21 N 12k 36 N 6h 4.49 .
22 N 12k 23 N 12k 2.86 .
22 N 12k 24 N 12k 2.86 .
22 N 12k 25 N 12k 3.66 .
22 N 12k 26 N 12k 4.64 .
22 N 12k 27 N 12k 4.64 .
22 N 12k 28 N 12k 7.65 .
22 N 12k 29 N 12k 7.10 .
22 N 12k 30 N 12k 7.10 .
22 N 12k 31 N 6h 4.49 .
22 N 12k 32 N 6h 2.83 .
22 N 12k 33 N 6h 2.83 .
22 N 12k 34 N 6h 6.47 .
22 N 12k 35 N 6h 4.87 .
22 N 12k 36 N 6h 4.87 .
23 N 12k 24 N 12k 2.86 .
23 N 12k 25 N 12k 4.64 .
23 N 12k 26 N 12k 3.66 .
23 N 12k 27 N 12k 4.64 .
23 N 12k 28 N 12k 7.10 .
23 N 12k 29 N 12k 7.65 .
23 N 12k 30 N 12k 7.10 .
23 N 12k 31 N 6h 2.83 .
23 N 12k 32 N 6h 4.49 .
23 N 12k 33 N 6h 2.83 .
23 N 12k 34 N 6h 4.87 .
23 N 12k 35 N 6h 6.47 .
23 N 12k 36 N 6h 4.87 .
24 N 12k 25 N 12k 4.64 .
24 N 12k 26 N 12k 4.64 .
24 N 12k 27 N 12k 3.66 .
24 N 12k 28 N 12k 7.10 .
24 N 12k 29 N 12k 7.10 .
24 N 12k 30 N 12k 7.65 .
24 N 12k 31 N 6h 2.83 .
24 N 12k 32 N 6h 2.83 .
24 N 12k 33 N 6h 4.49 .
24 N 12k 34 N 6h 4.87 .
24 N 12k 35 N 6h 4.87 .
24 N 12k 36 N 6h 6.47 .
25 N 12k 26 N 12k 2.86 .
25 N 12k 27 N 12k 2.86 .
25 N 12k 28 N 12k 5.62 .
25 N 12k 29 N 12k 4.83 .
25 N 12k 30 N 12k 4.83 .
25 N 12k 31 N 6h 4.49 .
25 N 12k 32 N 6h 2.83 .
25 N 12k 33 N 6h 2.83 .
25 N 12k 34 N 6h 6.47 .
25 N 12k 35 N 6h 4.87 .
25 N 12k 36 N 6h 4.87 .
26 N 12k 27 N 12k 2.86 .
26 N 12k 28 N 12k 4.83 .
26 N 12k 29 N 12k 5.62 .
26 N 12k 30 N 12k 4.83 .
26 N 12k 31 N 6h 2.83 .
26 N 12k 32 N 6h 4.49 .
26 N 12k 33 N 6h 2.83 .
26 N 12k 34 N 6h 4.87 .
26 N 12k 35 N 6h 6.47 .
26 N 12k 36 N 6h 4.87 .
27 N 12k 28 N 12k 4.83 .
27 N 12k 29 N 12k 4.83 .
27 N 12k 30 N 12k 5.62 .
27 N 12k 31 N 6h 2.83 .
27 N 12k 32 N 6h 2.83 .
27 N 12k 33 N 6h 4.49 .
27 N 12k 34 N 6h 4.87 .
27 N 12k 35 N 6h 4.87 .
27 N 12k 36 N 6h 6.47 .
28 N 12k 29 N 12k 2.86 .
28 N 12k 30 N 12k 2.86 .
28 N 12k 31 N 6h 6.47 .
28 N 12k 32 N 6h 4.87 .
28 N 12k 33 N 6h 4.87 .
28 N 12k 34 N 6h 4.49 .
28 N 12k 35 N 6h 2.83 .
28 N 12k 36 N 6h 2.83 .
29 N 12k 30 N 12k 2.86 .
29 N 12k 31 N 6h 4.87 .
29 N 12k 32 N 6h 6.47 .
29 N 12k 33 N 6h 4.87 .
29 N 12k 34 N 6h 2.83 .
29 N 12k 35 N 6h 4.49 .
29 N 12k 36 N 6h 2.83 .
30 N 12k 31 N 6h 4.87 .
30 N 12k 32 N 6h 4.87 .
30 N 12k 33 N 6h 6.47 .
30 N 12k 34 N 6h 2.83 .
30 N 12k 35 N 6h 2.83 .
30 N 12k 36 N 6h 4.49 .
31 N 6h 32 N 6h 4.25 .
31 N 6h 33 N 6h 4.25 .
31 N 6h 34 N 6h 5.65 .
31 N 6h 35 N 6h 7.67 .
31 N 6h 36 N 6h 7.67 .
32 N 6h 33 N 6h 4.25 .
32 N 6h 34 N 6h 7.67 .
32 N 6h 35 N 6h 5.65 .
32 N 6h 36 N 6h 7.67 .
33 N 6h 34 N 6h 7.67 .
33 N 6h 35 N 6h 7.67 .
33 N 6h 36 N 6h 5.65 .
34 N 6h 35 N 6h 4.25 .
34 N 6h 36 N 6h 4.25 .
35 N 6h 36 N 6h 4.25 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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-1016073
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: