Material:

CrN2

ID:

MMD-3619

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

monoclinic

Space group number

5

Hermann-Mauguin

C2

Hall

C 2y

Point group

2

Structure data:

Normalized formula

CrN2

The number of formula units per unit cell

8

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

7

Structure search

MP

Lattice parameters:

a (Å)

7.5269

b (Å)

8.7746

c (Å)

6.9707

α (deg.)

90.000

β (deg.)

116.616

γ (deg.)

90.000

Volume (Å3)

411.603

Density (g/cm3)

2.582

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

212.5 meV/atom

Formation energy above hull

566.2 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 4c 0.213094 0.998035 0.222701 -0.00 . .
2 Cr 4c 0.786906 0.998035 0.777299 -0.00 . .
3 Cr 4c 0.400099 0.818784 0.635157 -0.00 . .
4 Cr 4c 0.599901 0.818784 0.364843 -0.00 . .
5 Cr 4c 0.713094 0.498035 0.222701 -0.00 . .
6 Cr 4c 0.286906 0.498035 0.777299 -0.00 . .
7 Cr 4c 0.900099 0.318784 0.635157 -0.00 . .
8 Cr 4c 0.099901 0.318784 0.364843 -0.00 . .
9 N 2b 0.500000 0.709987 0.500000 0.00 . .
10 N 2b 0.500000 0.442096 0.000000 0.00 . .
11 N 2a 0.794647 0.929028 0.548100 0.00 . .
12 N 2a 0.205353 0.929028 0.451900 0.00 . .
13 N 4c 0.424807 0.945141 0.191107 0.00 . .
14 N 4c 0.575193 0.945141 0.808893 0.00 . .
15 N 4c 0.309164 0.692846 0.765491 0.00 . .
16 N 4c 0.690836 0.692846 0.234509 0.00 . .
17 N 4c 0.000000 0.209987 0.500000 0.00 . .
18 N 4c 0.000000 0.942096 0.000000 0.00 . .
19 N 4c 0.294647 0.429028 0.548100 0.00 . .
20 N 4c 0.705353 0.429028 0.451900 0.00 . .
21 N 4c 0.924807 0.445141 0.191107 0.00 . .
22 N 4c 0.075193 0.445141 0.808893 0.00 . .
23 N 4c 0.809164 0.192846 0.765491 0.00 . .
24 N 4c 0.190836 0.192846 0.234509 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 4c 2 Cr 4c 3.32 .
1 Cr 4c 3 Cr 4c 3.02 .
1 Cr 4c 4 Cr 4c 3.06 .
1 Cr 4c 5 Cr 4c 5.78 .
1 Cr 4c 6 Cr 4c 5.54 .
1 Cr 4c 7 Cr 4c 4.65 .
1 Cr 4c 8 Cr 4c 3.22 .
1 Cr 4c 9 N 2b 3.32 .
1 Cr 4c 10 N 2b 5.03 .
1 Cr 4c 11 N 2a 3.97 .
1 Cr 4c 12 N 2a 1.73 .
1 Cr 4c 13 N 4c 1.77 .
1 Cr 4c 14 N 4c 3.79 .
1 Cr 4c 15 N 4c 4.42 .
1 Cr 4c 16 N 4c 4.45 .
1 Cr 4c 17 N 4c 3.54 .
1 Cr 4c 18 N 4c 1.73 .
1 Cr 4c 19 N 4c 4.31 .
1 Cr 4c 20 N 4c 5.03 .
1 Cr 4c 21 N 4c 4.44 .
1 Cr 4c 22 N 4c 4.70 .
1 Cr 4c 23 N 4c 3.69 .
1 Cr 4c 24 N 4c 1.72 .
2 Cr 4c 3 Cr 4c 3.06 .
2 Cr 4c 4 Cr 4c 3.02 .
2 Cr 4c 5 Cr 4c 5.54 .
2 Cr 4c 6 Cr 4c 5.78 .
2 Cr 4c 7 Cr 4c 3.22 .
2 Cr 4c 8 Cr 4c 4.65 .
2 Cr 4c 9 N 2b 3.32 .
2 Cr 4c 10 N 2b 5.03 .
2 Cr 4c 11 N 2a 1.73 .
2 Cr 4c 12 N 2a 3.97 .
2 Cr 4c 13 N 4c 3.79 .
2 Cr 4c 14 N 4c 1.77 .
2 Cr 4c 15 N 4c 4.45 .
2 Cr 4c 16 N 4c 4.42 .
2 Cr 4c 17 N 4c 3.54 .
2 Cr 4c 18 N 4c 1.73 .
2 Cr 4c 19 N 4c 5.03 .
2 Cr 4c 20 N 4c 4.31 .
2 Cr 4c 21 N 4c 4.70 .
2 Cr 4c 22 N 4c 4.44 .
2 Cr 4c 23 N 4c 1.72 .
2 Cr 4c 24 N 4c 3.69 .
3 Cr 4c 4 Cr 4c 2.89 .
3 Cr 4c 5 Cr 4c 4.65 .
3 Cr 4c 6 Cr 4c 3.22 .
3 Cr 4c 7 Cr 4c 5.78 .
3 Cr 4c 8 Cr 4c 4.91 .
3 Cr 4c 9 N 2b 1.73 .
3 Cr 4c 10 N 2b 4.03 .
3 Cr 4c 11 N 2a 3.43 .
3 Cr 4c 12 N 2a 1.74 .
3 Cr 4c 13 N 4c 3.37 .
3 Cr 4c 14 N 4c 1.73 .
3 Cr 4c 15 N 4c 1.75 .
3 Cr 4c 16 N 4c 3.91 .
3 Cr 4c 17 N 4c 4.38 .
3 Cr 4c 18 N 4c 4.21 .
3 Cr 4c 19 N 4c 3.50 .
3 Cr 4c 20 N 4c 4.61 .
3 Cr 4c 21 N 4c 4.82 .
3 Cr 4c 22 N 4c 4.57 .
3 Cr 4c 23 N 4c 4.31 .
3 Cr 4c 24 N 4c 4.14 .
4 Cr 4c 5 Cr 4c 3.22 .
4 Cr 4c 6 Cr 4c 4.65 .
4 Cr 4c 7 Cr 4c 4.91 .
4 Cr 4c 8 Cr 4c 5.78 .
4 Cr 4c 9 N 2b 1.73 .
4 Cr 4c 10 N 2b 4.03 .
4 Cr 4c 11 N 2a 1.74 .
4 Cr 4c 12 N 2a 3.43 .
4 Cr 4c 13 N 4c 1.73 .
4 Cr 4c 14 N 4c 3.37 .
4 Cr 4c 15 N 4c 3.91 .
4 Cr 4c 16 N 4c 1.75 .
4 Cr 4c 17 N 4c 4.38 .
4 Cr 4c 18 N 4c 4.21 .
4 Cr 4c 19 N 4c 4.61 .
4 Cr 4c 20 N 4c 3.50 .
4 Cr 4c 21 N 4c 4.57 .
4 Cr 4c 22 N 4c 4.82 .
4 Cr 4c 23 N 4c 4.14 .
4 Cr 4c 24 N 4c 4.31 .
5 Cr 4c 6 Cr 4c 3.32 .
5 Cr 4c 7 Cr 4c 3.02 .
5 Cr 4c 8 Cr 4c 3.06 .
5 Cr 4c 9 N 2b 3.54 .
5 Cr 4c 10 N 2b 1.73 .
5 Cr 4c 11 N 2a 4.31 .
5 Cr 4c 12 N 2a 5.03 .
5 Cr 4c 13 N 4c 4.44 .
5 Cr 4c 14 N 4c 4.70 .
5 Cr 4c 15 N 4c 3.69 .
5 Cr 4c 16 N 4c 1.72 .
5 Cr 4c 17 N 4c 3.32 .
5 Cr 4c 18 N 4c 5.03 .
5 Cr 4c 19 N 4c 3.97 .
5 Cr 4c 20 N 4c 1.73 .
5 Cr 4c 21 N 4c 1.77 .
5 Cr 4c 22 N 4c 3.79 .
5 Cr 4c 23 N 4c 4.42 .
5 Cr 4c 24 N 4c 4.45 .
6 Cr 4c 7 Cr 4c 3.06 .
6 Cr 4c 8 Cr 4c 3.02 .
6 Cr 4c 9 N 2b 3.54 .
6 Cr 4c 10 N 2b 1.73 .
6 Cr 4c 11 N 2a 5.03 .
6 Cr 4c 12 N 2a 4.31 .
6 Cr 4c 13 N 4c 4.70 .
6 Cr 4c 14 N 4c 4.44 .
6 Cr 4c 15 N 4c 1.72 .
6 Cr 4c 16 N 4c 3.69 .
6 Cr 4c 17 N 4c 3.32 .
6 Cr 4c 18 N 4c 5.03 .
6 Cr 4c 19 N 4c 1.73 .
6 Cr 4c 20 N 4c 3.97 .
6 Cr 4c 21 N 4c 3.79 .
6 Cr 4c 22 N 4c 1.77 .
6 Cr 4c 23 N 4c 4.45 .
6 Cr 4c 24 N 4c 4.42 .
7 Cr 4c 8 Cr 4c 2.89 .
7 Cr 4c 9 N 2b 4.38 .
7 Cr 4c 10 N 2b 4.21 .
7 Cr 4c 11 N 2a 3.50 .
7 Cr 4c 12 N 2a 4.61 .
7 Cr 4c 13 N 4c 4.82 .
7 Cr 4c 14 N 4c 4.57 .
7 Cr 4c 15 N 4c 4.31 .
7 Cr 4c 16 N 4c 4.14 .
7 Cr 4c 17 N 4c 1.73 .
7 Cr 4c 18 N 4c 4.03 .
7 Cr 4c 19 N 4c 3.43 .
7 Cr 4c 20 N 4c 1.74 .
7 Cr 4c 21 N 4c 3.37 .
7 Cr 4c 22 N 4c 1.73 .
7 Cr 4c 23 N 4c 1.75 .
7 Cr 4c 24 N 4c 3.91 .
8 Cr 4c 9 N 2b 4.38 .
8 Cr 4c 10 N 2b 4.21 .
8 Cr 4c 11 N 2a 4.61 .
8 Cr 4c 12 N 2a 3.50 .
8 Cr 4c 13 N 4c 4.57 .
8 Cr 4c 14 N 4c 4.82 .
8 Cr 4c 15 N 4c 4.14 .
8 Cr 4c 16 N 4c 4.31 .
8 Cr 4c 17 N 4c 1.73 .
8 Cr 4c 18 N 4c 4.03 .
8 Cr 4c 19 N 4c 1.74 .
8 Cr 4c 20 N 4c 3.43 .
8 Cr 4c 21 N 4c 1.73 .
8 Cr 4c 22 N 4c 3.37 .
8 Cr 4c 23 N 4c 3.91 .
8 Cr 4c 24 N 4c 1.75 .
9 N 2b 10 N 2b 4.20 .
9 N 2b 11 N 2a 2.84 .
9 N 2b 12 N 2a 2.84 .
9 N 2b 13 N 4c 2.85 .
9 N 2b 14 N 4c 2.85 .
9 N 2b 15 N 4c 2.81 .
9 N 2b 16 N 4c 2.81 .
9 N 2b 17 N 4c 5.78 .
9 N 2b 18 N 4c 4.33 .
9 N 2b 19 N 4c 3.01 .
9 N 2b 20 N 4c 3.01 .
9 N 2b 21 N 4c 4.52 .
9 N 2b 22 N 4c 4.52 .
9 N 2b 23 N 4c 4.79 .
9 N 2b 24 N 4c 4.79 .
10 N 2b 11 N 2a 5.49 .
10 N 2b 12 N 2a 5.49 .
10 N 2b 13 N 4c 4.67 .
10 N 2b 14 N 4c 4.67 .
10 N 2b 15 N 4c 2.73 .
10 N 2b 16 N 4c 2.73 .
10 N 2b 17 N 4c 4.33 .
10 N 2b 18 N 4c 5.78 .
10 N 2b 19 N 4c 2.82 .
10 N 2b 20 N 4c 2.82 .
10 N 2b 21 N 4c 2.86 .
10 N 2b 22 N 4c 2.86 .
10 N 2b 23 N 4c 4.03 .
10 N 2b 24 N 4c 4.03 .
11 N 2a 12 N 2a 3.44 .
11 N 2a 13 N 4c 2.78 .
11 N 2a 14 N 4c 2.96 .
11 N 2a 15 N 4c 4.04 .
11 N 2a 16 N 4c 2.86 .
11 N 2a 17 N 4c 3.01 .
11 N 2a 18 N 4c 2.82 .
11 N 2a 19 N 4c 5.78 .
11 N 2a 20 N 4c 4.44 .
11 N 2a 21 N 4c 5.23 .
11 N 2a 22 N 4c 4.73 .
11 N 2a 23 N 4c 2.74 .
11 N 2a 24 N 4c 4.68 .
12 N 2a 13 N 4c 2.96 .
12 N 2a 14 N 4c 2.78 .
12 N 2a 15 N 4c 2.86 .
12 N 2a 16 N 4c 4.04 .
12 N 2a 17 N 4c 3.01 .
12 N 2a 18 N 4c 2.82 .
12 N 2a 19 N 4c 4.44 .
12 N 2a 20 N 4c 5.78 .
12 N 2a 21 N 4c 4.73 .
12 N 2a 22 N 4c 5.23 .
12 N 2a 23 N 4c 4.68 .
12 N 2a 24 N 4c 2.74 .
13 N 4c 14 N 4c 3.33 .
13 N 4c 15 N 4c 3.49 .
13 N 4c 16 N 4c 2.91 .
13 N 4c 17 N 4c 4.52 .
13 N 4c 18 N 4c 2.86 .
13 N 4c 19 N 4c 5.23 .
13 N 4c 20 N 4c 4.73 .
13 N 4c 21 N 4c 5.78 .
13 N 4c 22 N 4c 5.20 .
13 N 4c 23 N 4c 4.33 .
13 N 4c 24 N 4c 2.90 .
14 N 4c 15 N 4c 2.91 .
14 N 4c 16 N 4c 3.49 .
14 N 4c 17 N 4c 4.52 .
14 N 4c 18 N 4c 2.86 .
14 N 4c 19 N 4c 4.73 .
14 N 4c 20 N 4c 5.23 .
14 N 4c 21 N 4c 5.20 .
14 N 4c 22 N 4c 5.78 .
14 N 4c 23 N 4c 2.90 .
14 N 4c 24 N 4c 4.33 .
15 N 4c 16 N 4c 3.24 .
15 N 4c 17 N 4c 4.79 .
15 N 4c 18 N 4c 4.03 .
15 N 4c 19 N 4c 2.74 .
15 N 4c 20 N 4c 4.68 .
15 N 4c 21 N 4c 4.33 .
15 N 4c 22 N 4c 2.90 .
15 N 4c 23 N 4c 5.78 .
15 N 4c 24 N 4c 5.55 .
16 N 4c 17 N 4c 4.79 .
16 N 4c 18 N 4c 4.03 .
16 N 4c 19 N 4c 4.68 .
16 N 4c 20 N 4c 2.74 .
16 N 4c 21 N 4c 2.90 .
16 N 4c 22 N 4c 4.33 .
16 N 4c 23 N 4c 5.55 .
16 N 4c 24 N 4c 5.78 .
17 N 4c 18 N 4c 4.20 .
17 N 4c 19 N 4c 2.84 .
17 N 4c 20 N 4c 2.84 .
17 N 4c 21 N 4c 2.85 .
17 N 4c 22 N 4c 2.85 .
17 N 4c 23 N 4c 2.81 .
17 N 4c 24 N 4c 2.81 .
18 N 4c 19 N 4c 5.49 .
18 N 4c 20 N 4c 5.49 .
18 N 4c 21 N 4c 4.67 .
18 N 4c 22 N 4c 4.67 .
18 N 4c 23 N 4c 2.73 .
18 N 4c 24 N 4c 2.73 .
19 N 4c 20 N 4c 3.44 .
19 N 4c 21 N 4c 2.78 .
19 N 4c 22 N 4c 2.96 .
19 N 4c 23 N 4c 4.04 .
19 N 4c 24 N 4c 2.86 .
20 N 4c 21 N 4c 2.96 .
20 N 4c 22 N 4c 2.78 .
20 N 4c 23 N 4c 2.86 .
20 N 4c 24 N 4c 4.04 .
21 N 4c 22 N 4c 3.33 .
21 N 4c 23 N 4c 3.49 .
21 N 4c 24 N 4c 2.91 .
22 N 4c 23 N 4c 2.91 .
22 N 4c 24 N 4c 3.49 .
23 N 4c 24 N 4c 3.24 .
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-1096890
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