Material:

CrN2

ID:

MMD-3620

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

6

Structure search

MP

Lattice parameters:

a (Å)

7.3416

b (Å)

8.8306

c (Å)

5.9387

α (deg.)

90.000

β (deg.)

99.111

γ (deg.)

90.000

Volume (Å3)

380.152

Density (g/cm3)

2.796

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

210.0 meV/atom

Formation energy above hull

563.7 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 0.300928 0.999699 0.718686 -0.00 . .
2 Cr 4c 0.699072 0.999699 0.281314 -0.00 . .
3 Cr 4c 0.746639 0.121864 0.789152 -0.00 . .
4 Cr 4c 0.253361 0.121864 0.210848 -0.00 . .
5 Cr 4c 0.800928 0.499699 0.718686 -0.00 . .
6 Cr 4c 0.199072 0.499699 0.281314 -0.00 . .
7 Cr 4c 0.246639 0.621864 0.789152 -0.00 . .
8 Cr 4c 0.753361 0.621864 0.210848 -0.00 . .
9 N 4c 0.190492 0.021786 0.439633 0.00 . .
10 N 4c 0.809508 0.021786 0.560367 0.00 . .
11 N 4c 0.324711 0.812136 0.760051 0.00 . .
12 N 4c 0.675289 0.812136 0.239949 0.00 . .
13 N 4c 0.180505 0.064299 0.928228 0.00 . .
14 N 4c 0.819495 0.064299 0.071772 0.00 . .
15 N 4c 0.482806 0.104105 0.247719 0.00 . .
16 N 4c 0.517194 0.104105 0.752281 0.00 . .
17 N 4c 0.690492 0.521786 0.439633 0.00 . .
18 N 4c 0.309508 0.521786 0.560367 0.00 . .
19 N 4c 0.824711 0.312136 0.760051 0.00 . .
20 N 4c 0.175289 0.312136 0.239949 0.00 . .
21 N 4c 0.680505 0.564299 0.928228 0.00 . .
22 N 4c 0.319495 0.564299 0.071772 0.00 . .
23 N 4c 0.982806 0.604105 0.247719 0.00 . .
24 N 4c 0.017194 0.604105 0.752281 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 4.08 .
1 Cr 4c 3 Cr 4c 3.41 .
1 Cr 4c 4 Cr 4c 3.17 .
1 Cr 4c 5 Cr 4c 5.74 .
1 Cr 4c 6 Cr 4c 5.12 .
1 Cr 4c 7 Cr 4c 3.39 .
1 Cr 4c 8 Cr 4c 5.26 .
1 Cr 4c 9 N 4c 1.74 .
1 Cr 4c 10 N 4c 3.59 .
1 Cr 4c 11 N 4c 1.68 .
1 Cr 4c 12 N 4c 4.15 .
1 Cr 4c 13 N 4c 1.73 .
1 Cr 4c 14 N 4c 4.09 .
1 Cr 4c 15 N 4c 3.34 .
1 Cr 4c 16 N 4c 1.82 .
1 Cr 4c 17 N 4c 5.50 .
1 Cr 4c 18 N 4c 4.33 .
1 Cr 4c 19 N 4c 4.49 .
1 Cr 4c 20 N 4c 3.96 .
1 Cr 4c 21 N 4c 4.80 .
1 Cr 4c 22 N 4c 4.37 .
1 Cr 4c 23 N 4c 4.84 .
1 Cr 4c 24 N 4c 4.09 .
2 Cr 4c 3 Cr 4c 3.17 .
2 Cr 4c 4 Cr 4c 3.41 .
2 Cr 4c 5 Cr 4c 5.12 .
2 Cr 4c 6 Cr 4c 5.74 .
2 Cr 4c 7 Cr 4c 5.26 .
2 Cr 4c 8 Cr 4c 3.39 .
2 Cr 4c 9 N 4c 3.59 .
2 Cr 4c 10 N 4c 1.74 .
2 Cr 4c 11 N 4c 4.15 .
2 Cr 4c 12 N 4c 1.68 .
2 Cr 4c 13 N 4c 4.09 .
2 Cr 4c 14 N 4c 1.73 .
2 Cr 4c 15 N 4c 1.82 .
2 Cr 4c 16 N 4c 3.34 .
2 Cr 4c 17 N 4c 4.33 .
2 Cr 4c 18 N 4c 5.50 .
2 Cr 4c 19 N 4c 3.96 .
2 Cr 4c 20 N 4c 4.49 .
2 Cr 4c 21 N 4c 4.37 .
2 Cr 4c 22 N 4c 4.80 .
2 Cr 4c 23 N 4c 4.09 .
2 Cr 4c 24 N 4c 4.84 .
3 Cr 4c 4 Cr 4c 4.14 .
3 Cr 4c 5 Cr 4c 3.39 .
3 Cr 4c 6 Cr 4c 5.26 .
3 Cr 4c 7 Cr 4c 5.74 .
3 Cr 4c 8 Cr 4c 5.07 .
3 Cr 4c 9 N 4c 4.22 .
3 Cr 4c 10 N 4c 1.74 .
3 Cr 4c 11 N 4c 4.12 .
3 Cr 4c 12 N 4c 3.92 .
3 Cr 4c 13 N 4c 3.20 .
3 Cr 4c 14 N 4c 1.75 .
3 Cr 4c 15 N 4c 3.48 .
3 Cr 4c 16 N 4c 1.67 .
3 Cr 4c 17 N 4c 4.08 .
3 Cr 4c 18 N 4c 4.82 .
3 Cr 4c 19 N 4c 1.79 .
3 Cr 4c 20 N 4c 4.15 .
3 Cr 4c 21 N 4c 4.04 .
3 Cr 4c 22 N 4c 5.44 .
3 Cr 4c 23 N 4c 5.20 .
3 Cr 4c 24 N 4c 4.72 .
4 Cr 4c 5 Cr 4c 5.26 .
4 Cr 4c 6 Cr 4c 3.39 .
4 Cr 4c 7 Cr 4c 5.07 .
4 Cr 4c 8 Cr 4c 5.74 .
4 Cr 4c 9 N 4c 1.74 .
4 Cr 4c 10 N 4c 4.22 .
4 Cr 4c 11 N 4c 3.92 .
4 Cr 4c 12 N 4c 4.12 .
4 Cr 4c 13 N 4c 1.75 .
4 Cr 4c 14 N 4c 3.20 .
4 Cr 4c 15 N 4c 1.67 .
4 Cr 4c 16 N 4c 3.48 .
4 Cr 4c 17 N 4c 4.82 .
4 Cr 4c 18 N 4c 4.08 .
4 Cr 4c 19 N 4c 4.15 .
4 Cr 4c 20 N 4c 1.79 .
4 Cr 4c 21 N 4c 5.44 .
4 Cr 4c 22 N 4c 4.04 .
4 Cr 4c 23 N 4c 4.72 .
4 Cr 4c 24 N 4c 5.20 .
5 Cr 4c 6 Cr 4c 4.08 .
5 Cr 4c 7 Cr 4c 3.41 .
5 Cr 4c 8 Cr 4c 3.17 .
5 Cr 4c 9 N 4c 5.50 .
5 Cr 4c 10 N 4c 4.33 .
5 Cr 4c 11 N 4c 4.49 .
5 Cr 4c 12 N 4c 3.96 .
5 Cr 4c 13 N 4c 4.80 .
5 Cr 4c 14 N 4c 4.37 .
5 Cr 4c 15 N 4c 4.84 .
5 Cr 4c 16 N 4c 4.09 .
5 Cr 4c 17 N 4c 1.74 .
5 Cr 4c 18 N 4c 3.59 .
5 Cr 4c 19 N 4c 1.68 .
5 Cr 4c 20 N 4c 4.15 .
5 Cr 4c 21 N 4c 1.73 .
5 Cr 4c 22 N 4c 4.09 .
5 Cr 4c 23 N 4c 3.34 .
5 Cr 4c 24 N 4c 1.82 .
6 Cr 4c 7 Cr 4c 3.17 .
6 Cr 4c 8 Cr 4c 3.41 .
6 Cr 4c 9 N 4c 4.33 .
6 Cr 4c 10 N 4c 5.50 .
6 Cr 4c 11 N 4c 3.96 .
6 Cr 4c 12 N 4c 4.49 .
6 Cr 4c 13 N 4c 4.37 .
6 Cr 4c 14 N 4c 4.80 .
6 Cr 4c 15 N 4c 4.09 .
6 Cr 4c 16 N 4c 4.84 .
6 Cr 4c 17 N 4c 3.59 .
6 Cr 4c 18 N 4c 1.74 .
6 Cr 4c 19 N 4c 4.15 .
6 Cr 4c 20 N 4c 1.68 .
6 Cr 4c 21 N 4c 4.09 .
6 Cr 4c 22 N 4c 1.73 .
6 Cr 4c 23 N 4c 1.82 .
6 Cr 4c 24 N 4c 3.34 .
7 Cr 4c 8 Cr 4c 4.14 .
7 Cr 4c 9 N 4c 4.08 .
7 Cr 4c 10 N 4c 4.82 .
7 Cr 4c 11 N 4c 1.79 .
7 Cr 4c 12 N 4c 4.15 .
7 Cr 4c 13 N 4c 4.04 .
7 Cr 4c 14 N 4c 5.44 .
7 Cr 4c 15 N 4c 5.20 .
7 Cr 4c 16 N 4c 4.72 .
7 Cr 4c 17 N 4c 4.22 .
7 Cr 4c 18 N 4c 1.74 .
7 Cr 4c 19 N 4c 4.12 .
7 Cr 4c 20 N 4c 3.92 .
7 Cr 4c 21 N 4c 3.20 .
7 Cr 4c 22 N 4c 1.75 .
7 Cr 4c 23 N 4c 3.48 .
7 Cr 4c 24 N 4c 1.67 .
8 Cr 4c 9 N 4c 4.82 .
8 Cr 4c 10 N 4c 4.08 .
8 Cr 4c 11 N 4c 4.15 .
8 Cr 4c 12 N 4c 1.79 .
8 Cr 4c 13 N 4c 5.44 .
8 Cr 4c 14 N 4c 4.04 .
8 Cr 4c 15 N 4c 4.72 .
8 Cr 4c 16 N 4c 5.20 .
8 Cr 4c 17 N 4c 1.74 .
8 Cr 4c 18 N 4c 4.22 .
8 Cr 4c 19 N 4c 3.92 .
8 Cr 4c 20 N 4c 4.12 .
8 Cr 4c 21 N 4c 1.75 .
8 Cr 4c 22 N 4c 3.20 .
8 Cr 4c 23 N 4c 1.67 .
8 Cr 4c 24 N 4c 3.48 .
9 N 4c 10 N 4c 3.00 .
9 N 4c 11 N 4c 2.72 .
9 N 4c 12 N 4c 4.21 .
9 N 4c 13 N 4c 2.94 .
9 N 4c 14 N 4c 3.23 .
9 N 4c 15 N 4c 2.68 .
9 N 4c 16 N 4c 2.88 .
9 N 4c 17 N 4c 5.74 .
9 N 4c 18 N 4c 4.54 .
9 N 4c 19 N 4c 4.36 .
9 N 4c 20 N 4c 2.82 .
9 N 4c 21 N 4c 5.86 .
9 N 4c 22 N 4c 4.76 .
9 N 4c 23 N 4c 4.08 .
9 N 4c 24 N 4c 4.41 .
10 N 4c 11 N 4c 4.21 .
10 N 4c 12 N 4c 2.72 .
10 N 4c 13 N 4c 3.23 .
10 N 4c 14 N 4c 2.94 .
10 N 4c 15 N 4c 2.88 .
10 N 4c 16 N 4c 2.68 .
10 N 4c 17 N 4c 4.54 .
10 N 4c 18 N 4c 5.74 .
10 N 4c 19 N 4c 2.82 .
10 N 4c 20 N 4c 4.36 .
10 N 4c 21 N 4c 4.76 .
10 N 4c 22 N 4c 5.86 .
10 N 4c 23 N 4c 4.41 .
10 N 4c 24 N 4c 4.08 .
11 N 4c 12 N 4c 3.52 .
11 N 4c 13 N 4c 2.72 .
11 N 4c 14 N 4c 4.41 .
11 N 4c 15 N 4c 3.91 .
11 N 4c 16 N 4c 2.94 .
11 N 4c 17 N 4c 4.36 .
11 N 4c 18 N 4c 2.82 .
11 N 4c 19 N 4c 5.74 .
11 N 4c 20 N 4c 5.40 .
11 N 4c 21 N 4c 3.43 .
11 N 4c 22 N 4c 2.87 .
11 N 4c 23 N 4c 4.06 .
11 N 4c 24 N 4c 2.91 .
12 N 4c 13 N 4c 4.41 .
12 N 4c 14 N 4c 2.72 .
12 N 4c 15 N 4c 2.94 .
12 N 4c 16 N 4c 3.91 .
12 N 4c 17 N 4c 2.82 .
12 N 4c 18 N 4c 4.36 .
12 N 4c 19 N 4c 5.40 .
12 N 4c 20 N 4c 5.74 .
12 N 4c 21 N 4c 2.87 .
12 N 4c 22 N 4c 3.43 .
12 N 4c 23 N 4c 2.91 .
12 N 4c 24 N 4c 4.06 .
13 N 4c 14 N 4c 2.91 .
13 N 4c 15 N 4c 2.70 .
13 N 4c 16 N 4c 2.85 .
13 N 4c 17 N 4c 5.86 .
13 N 4c 18 N 4c 4.76 .
13 N 4c 19 N 4c 3.43 .
13 N 4c 20 N 4c 2.87 .
13 N 4c 21 N 4c 5.74 .
13 N 4c 22 N 4c 4.58 .
13 N 4c 23 N 4c 4.81 .
13 N 4c 24 N 4c 4.32 .
14 N 4c 15 N 4c 2.85 .
14 N 4c 16 N 4c 2.70 .
14 N 4c 17 N 4c 4.76 .
14 N 4c 18 N 4c 5.86 .
14 N 4c 19 N 4c 2.87 .
14 N 4c 20 N 4c 3.43 .
14 N 4c 21 N 4c 4.58 .
14 N 4c 22 N 4c 5.74 .
14 N 4c 23 N 4c 4.32 .
14 N 4c 24 N 4c 4.81 .
15 N 4c 16 N 4c 2.97 .
15 N 4c 17 N 4c 4.08 .
15 N 4c 18 N 4c 4.41 .
15 N 4c 19 N 4c 4.06 .
15 N 4c 20 N 4c 2.91 .
15 N 4c 21 N 4c 4.81 .
15 N 4c 22 N 4c 4.32 .
15 N 4c 23 N 4c 5.74 .
15 N 4c 24 N 4c 6.05 .
16 N 4c 17 N 4c 4.41 .
16 N 4c 18 N 4c 4.08 .
16 N 4c 19 N 4c 2.91 .
16 N 4c 20 N 4c 4.06 .
16 N 4c 21 N 4c 4.32 .
16 N 4c 22 N 4c 4.81 .
16 N 4c 23 N 4c 6.05 .
16 N 4c 24 N 4c 5.74 .
17 N 4c 18 N 4c 3.00 .
17 N 4c 19 N 4c 2.72 .
17 N 4c 20 N 4c 4.21 .
17 N 4c 21 N 4c 2.94 .
17 N 4c 22 N 4c 3.23 .
17 N 4c 23 N 4c 2.68 .
17 N 4c 24 N 4c 2.88 .
18 N 4c 19 N 4c 4.21 .
18 N 4c 20 N 4c 2.72 .
18 N 4c 21 N 4c 3.23 .
18 N 4c 22 N 4c 2.94 .
18 N 4c 23 N 4c 2.88 .
18 N 4c 24 N 4c 2.68 .
19 N 4c 20 N 4c 3.52 .
19 N 4c 21 N 4c 2.72 .
19 N 4c 22 N 4c 4.41 .
19 N 4c 23 N 4c 3.91 .
19 N 4c 24 N 4c 2.94 .
20 N 4c 21 N 4c 4.41 .
20 N 4c 22 N 4c 2.72 .
20 N 4c 23 N 4c 2.94 .
20 N 4c 24 N 4c 3.91 .
21 N 4c 22 N 4c 2.91 .
21 N 4c 23 N 4c 2.70 .
21 N 4c 24 N 4c 2.85 .
22 N 4c 23 N 4c 2.85 .
22 N 4c 24 N 4c 2.70 .
23 N 4c 24 N 4c 2.97 .
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-1096894
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: