Material:

CrN2

ID:

MMD-3588

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

9

Hermann-Mauguin

Cc

Hall

C -2yc

Point group

m

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)

7.1859

b (Å)

8.8703

c (Å)

5.8501

α (deg.)

90.000

β (deg.)

100.239

γ (deg.)

90.000

Volume (Å3)

366.953

Density (g/cm3)

2.896

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

189.9 meV/atom

Formation energy above hull

543.7 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 4a 0.504109 0.540258 0.002599 -0.00 . .
2 Cr 4a 0.504109 0.459742 0.502599 -0.00 . .
3 Cr 4a 0.458215 0.914606 0.084488 0.00 . .
4 Cr 4a 0.458215 0.085394 0.584488 0.00 . .
5 Cr 4a 0.004109 0.040258 0.002599 -0.00 . .
6 Cr 4a 0.004109 0.959742 0.502599 -0.00 . .
7 Cr 4a 0.958215 0.414606 0.084488 -0.00 . .
8 Cr 4a 0.958215 0.585394 0.584488 -0.00 . .
9 N 4a 0.216015 0.062450 0.533919 -0.00 . .
10 N 4a 0.216015 0.937550 0.033919 0.00 . .
11 N 4a 0.880625 0.017549 0.718832 0.00 . .
12 N 4a 0.880625 0.982451 0.218832 0.00 . .
13 N 4a 0.515429 0.965072 0.374227 -0.00 . .
14 N 4a 0.515429 0.034928 0.874227 -0.00 . .
15 N 4a 0.530468 0.731658 0.036405 0.00 . .
16 N 4a 0.530468 0.268342 0.536405 -0.00 . .
17 N 4a 0.716015 0.562450 0.533919 0.00 . .
18 N 4a 0.716015 0.437550 0.033919 0.00 . .
19 N 4a 0.380625 0.517549 0.718832 0.00 . .
20 N 4a 0.380625 0.482451 0.218832 0.00 . .
21 N 4a 0.015429 0.465072 0.374227 0.00 . .
22 N 4a 0.015429 0.534928 0.874227 0.00 . .
23 N 4a 0.030468 0.231658 0.036405 0.00 . .
24 N 4a 0.030468 0.768342 0.536405 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 3.01 .
1 Cr 4a 3 Cr 4a 3.38 .
1 Cr 4a 4 Cr 4a 4.70 .
1 Cr 4a 5 Cr 4a 5.71 .
1 Cr 4a 6 Cr 4a 5.62 .
1 Cr 4a 7 Cr 4a 3.40 .
1 Cr 4a 8 Cr 4a 4.26 .
1 Cr 4a 9 N 4a 5.27 .
1 Cr 4a 10 N 4a 4.11 .
1 Cr 4a 11 N 4a 5.44 .
1 Cr 4a 12 N 4a 4.81 .
1 Cr 4a 13 N 4a 4.34 .
1 Cr 4a 14 N 4a 4.45 .
1 Cr 4a 15 N 4a 1.72 .
1 Cr 4a 16 N 4a 3.67 .
1 Cr 4a 17 N 4a 3.22 .
1 Cr 4a 18 N 4a 1.76 .
1 Cr 4a 19 N 4a 1.75 .
1 Cr 4a 20 N 4a 1.75 .
1 Cr 4a 21 N 4a 3.98 .
1 Cr 4a 22 N 4a 3.46 .
1 Cr 4a 23 N 4a 4.40 .
1 Cr 4a 24 N 4a 4.45 .
2 Cr 4a 3 Cr 4a 4.70 .
2 Cr 4a 4 Cr 4a 3.38 .
2 Cr 4a 5 Cr 4a 5.62 .
2 Cr 4a 6 Cr 4a 5.71 .
2 Cr 4a 7 Cr 4a 4.26 .
2 Cr 4a 8 Cr 4a 3.40 .
2 Cr 4a 9 N 4a 4.11 .
2 Cr 4a 10 N 4a 5.27 .
2 Cr 4a 11 N 4a 4.81 .
2 Cr 4a 12 N 4a 5.44 .
2 Cr 4a 13 N 4a 4.45 .
2 Cr 4a 14 N 4a 4.34 .
2 Cr 4a 15 N 4a 3.67 .
2 Cr 4a 16 N 4a 1.72 .
2 Cr 4a 17 N 4a 1.76 .
2 Cr 4a 18 N 4a 3.22 .
2 Cr 4a 19 N 4a 1.75 .
2 Cr 4a 20 N 4a 1.75 .
2 Cr 4a 21 N 4a 3.46 .
2 Cr 4a 22 N 4a 3.98 .
2 Cr 4a 23 N 4a 4.45 .
2 Cr 4a 24 N 4a 4.40 .
3 Cr 4a 4 Cr 4a 3.29 .
3 Cr 4a 5 Cr 4a 3.40 .
3 Cr 4a 6 Cr 4a 4.26 .
3 Cr 4a 7 Cr 4a 5.71 .
3 Cr 4a 8 Cr 4a 5.12 .
3 Cr 4a 9 N 4a 3.62 .
3 Cr 4a 10 N 4a 1.72 .
3 Cr 4a 11 N 4a 4.11 .
3 Cr 4a 12 N 4a 3.06 .
3 Cr 4a 13 N 4a 1.73 .
3 Cr 4a 14 N 4a 1.73 .
3 Cr 4a 15 N 4a 1.74 .
3 Cr 4a 16 N 4a 4.08 .
3 Cr 4a 17 N 4a 4.29 .
3 Cr 4a 18 N 4a 4.65 .
3 Cr 4a 19 N 4a 4.11 .
3 Cr 4a 20 N 4a 3.97 .
3 Cr 4a 21 N 4a 5.55 .
3 Cr 4a 22 N 4a 4.65 .
3 Cr 4a 23 N 4a 4.14 .
3 Cr 4a 24 N 4a 4.23 .
4 Cr 4a 5 Cr 4a 4.26 .
4 Cr 4a 6 Cr 4a 3.40 .
4 Cr 4a 7 Cr 4a 5.12 .
4 Cr 4a 8 Cr 4a 5.71 .
4 Cr 4a 9 N 4a 1.72 .
4 Cr 4a 10 N 4a 3.62 .
4 Cr 4a 11 N 4a 3.06 .
4 Cr 4a 12 N 4a 4.11 .
4 Cr 4a 13 N 4a 1.73 .
4 Cr 4a 14 N 4a 1.73 .
4 Cr 4a 15 N 4a 4.08 .
4 Cr 4a 16 N 4a 1.74 .
4 Cr 4a 17 N 4a 4.65 .
4 Cr 4a 18 N 4a 4.29 .
4 Cr 4a 19 N 4a 3.97 .
4 Cr 4a 20 N 4a 4.11 .
4 Cr 4a 21 N 4a 4.65 .
4 Cr 4a 22 N 4a 5.55 .
4 Cr 4a 23 N 4a 4.23 .
4 Cr 4a 24 N 4a 4.14 .
5 Cr 4a 6 Cr 4a 3.01 .
5 Cr 4a 7 Cr 4a 3.38 .
5 Cr 4a 8 Cr 4a 4.70 .
5 Cr 4a 9 N 4a 3.22 .
5 Cr 4a 10 N 4a 1.76 .
5 Cr 4a 11 N 4a 1.75 .
5 Cr 4a 12 N 4a 1.75 .
5 Cr 4a 13 N 4a 3.98 .
5 Cr 4a 14 N 4a 3.46 .
5 Cr 4a 15 N 4a 4.40 .
5 Cr 4a 16 N 4a 4.45 .
5 Cr 4a 17 N 4a 5.27 .
5 Cr 4a 18 N 4a 4.11 .
5 Cr 4a 19 N 4a 5.44 .
5 Cr 4a 20 N 4a 4.81 .
5 Cr 4a 21 N 4a 4.34 .
5 Cr 4a 22 N 4a 4.45 .
5 Cr 4a 23 N 4a 1.72 .
5 Cr 4a 24 N 4a 3.67 .
6 Cr 4a 7 Cr 4a 4.70 .
6 Cr 4a 8 Cr 4a 3.38 .
6 Cr 4a 9 N 4a 1.76 .
6 Cr 4a 10 N 4a 3.22 .
6 Cr 4a 11 N 4a 1.75 .
6 Cr 4a 12 N 4a 1.75 .
6 Cr 4a 13 N 4a 3.46 .
6 Cr 4a 14 N 4a 3.98 .
6 Cr 4a 15 N 4a 4.45 .
6 Cr 4a 16 N 4a 4.40 .
6 Cr 4a 17 N 4a 4.11 .
6 Cr 4a 18 N 4a 5.27 .
6 Cr 4a 19 N 4a 4.81 .
6 Cr 4a 20 N 4a 5.44 .
6 Cr 4a 21 N 4a 4.45 .
6 Cr 4a 22 N 4a 4.34 .
6 Cr 4a 23 N 4a 3.67 .
6 Cr 4a 24 N 4a 1.72 .
7 Cr 4a 8 Cr 4a 3.29 .
7 Cr 4a 9 N 4a 4.29 .
7 Cr 4a 10 N 4a 4.65 .
7 Cr 4a 11 N 4a 4.11 .
7 Cr 4a 12 N 4a 3.97 .
7 Cr 4a 13 N 4a 5.55 .
7 Cr 4a 14 N 4a 4.65 .
7 Cr 4a 15 N 4a 4.14 .
7 Cr 4a 16 N 4a 4.23 .
7 Cr 4a 17 N 4a 3.62 .
7 Cr 4a 18 N 4a 1.72 .
7 Cr 4a 19 N 4a 4.11 .
7 Cr 4a 20 N 4a 3.06 .
7 Cr 4a 21 N 4a 1.73 .
7 Cr 4a 22 N 4a 1.73 .
7 Cr 4a 23 N 4a 1.74 .
7 Cr 4a 24 N 4a 4.08 .
8 Cr 4a 9 N 4a 4.65 .
8 Cr 4a 10 N 4a 4.29 .
8 Cr 4a 11 N 4a 3.97 .
8 Cr 4a 12 N 4a 4.11 .
8 Cr 4a 13 N 4a 4.65 .
8 Cr 4a 14 N 4a 5.55 .
8 Cr 4a 15 N 4a 4.23 .
8 Cr 4a 16 N 4a 4.14 .
8 Cr 4a 17 N 4a 1.72 .
8 Cr 4a 18 N 4a 3.62 .
8 Cr 4a 19 N 4a 3.06 .
8 Cr 4a 20 N 4a 4.11 .
8 Cr 4a 21 N 4a 1.73 .
8 Cr 4a 22 N 4a 1.73 .
8 Cr 4a 23 N 4a 4.08 .
8 Cr 4a 24 N 4a 1.74 .
9 N 4a 10 N 4a 3.13 .
9 N 4a 11 N 4a 2.84 .
9 N 4a 12 N 4a 2.85 .
9 N 4a 13 N 4a 2.64 .
9 N 4a 14 N 4a 2.67 .
9 N 4a 15 N 4a 4.47 .
9 N 4a 16 N 4a 2.90 .
9 N 4a 17 N 4a 5.71 .
9 N 4a 18 N 4a 5.37 .
9 N 4a 19 N 4a 4.29 .
9 N 4a 20 N 4a 4.41 .
9 N 4a 21 N 4a 3.90 .
9 N 4a 22 N 4a 4.96 .
9 N 4a 23 N 4a 3.33 .
9 N 4a 24 N 4a 2.93 .
10 N 4a 11 N 4a 2.85 .
10 N 4a 12 N 4a 2.84 .
10 N 4a 13 N 4a 2.67 .
10 N 4a 14 N 4a 2.64 .
10 N 4a 15 N 4a 2.90 .
10 N 4a 16 N 4a 4.47 .
10 N 4a 17 N 4a 5.37 .
10 N 4a 18 N 4a 5.71 .
10 N 4a 19 N 4a 4.41 .
10 N 4a 20 N 4a 4.29 .
10 N 4a 21 N 4a 4.96 .
10 N 4a 22 N 4a 3.90 .
10 N 4a 23 N 4a 2.93 .
10 N 4a 24 N 4a 3.33 .
11 N 4a 12 N 4a 2.94 .
11 N 4a 13 N 4a 3.05 .
11 N 4a 14 N 4a 2.93 .
11 N 4a 15 N 4a 4.23 .
11 N 4a 16 N 4a 3.39 .
11 N 4a 17 N 4a 4.29 .
11 N 4a 18 N 4a 4.41 .
11 N 4a 19 N 4a 5.71 .
11 N 4a 20 N 4a 5.89 .
11 N 4a 21 N 4a 4.63 .
11 N 4a 22 N 4a 4.45 .
11 N 4a 23 N 4a 2.74 .
11 N 4a 24 N 4a 2.76 .
12 N 4a 13 N 4a 2.93 .
12 N 4a 14 N 4a 3.05 .
12 N 4a 15 N 4a 3.39 .
12 N 4a 16 N 4a 4.23 .
12 N 4a 17 N 4a 4.41 .
12 N 4a 18 N 4a 4.29 .
12 N 4a 19 N 4a 5.89 .
12 N 4a 20 N 4a 5.71 .
12 N 4a 21 N 4a 4.45 .
12 N 4a 22 N 4a 4.63 .
12 N 4a 23 N 4a 2.76 .
12 N 4a 24 N 4a 2.74 .
13 N 4a 14 N 4a 2.99 .
13 N 4a 15 N 4a 2.88 .
13 N 4a 16 N 4a 2.85 .
13 N 4a 17 N 4a 3.90 .
13 N 4a 18 N 4a 4.96 .
13 N 4a 19 N 4a 4.63 .
13 N 4a 20 N 4a 4.45 .
13 N 4a 21 N 4a 5.71 .
13 N 4a 22 N 4a 5.68 .
13 N 4a 23 N 4a 4.38 .
13 N 4a 24 N 4a 4.05 .
14 N 4a 15 N 4a 2.85 .
14 N 4a 16 N 4a 2.88 .
14 N 4a 17 N 4a 4.96 .
14 N 4a 18 N 4a 3.90 .
14 N 4a 19 N 4a 4.45 .
14 N 4a 20 N 4a 4.63 .
14 N 4a 21 N 4a 5.68 .
14 N 4a 22 N 4a 5.71 .
14 N 4a 23 N 4a 4.05 .
14 N 4a 24 N 4a 4.38 .
15 N 4a 16 N 4a 5.04 .
15 N 4a 17 N 4a 3.33 .
15 N 4a 18 N 4a 2.93 .
15 N 4a 19 N 4a 2.74 .
15 N 4a 20 N 4a 2.76 .
15 N 4a 21 N 4a 4.38 .
15 N 4a 22 N 4a 4.05 .
15 N 4a 23 N 4a 5.71 .
15 N 4a 24 N 4a 4.22 .
16 N 4a 17 N 4a 2.93 .
16 N 4a 18 N 4a 3.33 .
16 N 4a 19 N 4a 2.76 .
16 N 4a 20 N 4a 2.74 .
16 N 4a 21 N 4a 4.05 .
16 N 4a 22 N 4a 4.38 .
16 N 4a 23 N 4a 4.22 .
16 N 4a 24 N 4a 5.71 .
17 N 4a 18 N 4a 3.13 .
17 N 4a 19 N 4a 2.84 .
17 N 4a 20 N 4a 2.85 .
17 N 4a 21 N 4a 2.64 .
17 N 4a 22 N 4a 2.67 .
17 N 4a 23 N 4a 4.47 .
17 N 4a 24 N 4a 2.90 .
18 N 4a 19 N 4a 2.85 .
18 N 4a 20 N 4a 2.84 .
18 N 4a 21 N 4a 2.67 .
18 N 4a 22 N 4a 2.64 .
18 N 4a 23 N 4a 2.90 .
18 N 4a 24 N 4a 4.47 .
19 N 4a 20 N 4a 2.94 .
19 N 4a 21 N 4a 3.05 .
19 N 4a 22 N 4a 2.93 .
19 N 4a 23 N 4a 4.23 .
19 N 4a 24 N 4a 3.39 .
20 N 4a 21 N 4a 2.93 .
20 N 4a 22 N 4a 3.05 .
20 N 4a 23 N 4a 3.39 .
20 N 4a 24 N 4a 4.23 .
21 N 4a 22 N 4a 2.99 .
21 N 4a 23 N 4a 2.88 .
21 N 4a 24 N 4a 2.85 .
22 N 4a 23 N 4a 2.85 .
22 N 4a 24 N 4a 2.88 .
23 N 4a 24 N 4a 5.04 .
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-1015026
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: