Material:

CrN2

ID:

MMD-3628

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

orthorhombic

Space group number

20

Hermann-Mauguin

C222_1

Hall

C 2c 2

Point group

222

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

4

Structure search

MP

Lattice parameters:

a (Å)

8.4453

b (Å)

9.5275

c (Å)

5.1040

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

410.685

Density (g/cm3)

2.588

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

140.1 meV/atom

Formation energy above hull

493.9 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 8c 0.190779 0.156615 0.133480 -0.00 . .
2 Cr 8c 0.190779 0.843385 0.866520 -0.00 . .
3 Cr 8c 0.809221 0.843385 0.633480 -0.00 . .
4 Cr 8c 0.809221 0.156615 0.366520 -0.00 . .
5 Cr 8c 0.690779 0.656615 0.133480 -0.00 . .
6 Cr 8c 0.690779 0.343385 0.866520 -0.00 . .
7 Cr 8c 0.309220 0.343385 0.633480 -0.00 . .
8 Cr 8c 0.309220 0.656615 0.366520 -0.00 . .
9 N 8c 0.305632 0.216547 0.391416 0.00 . .
10 N 8c 0.305632 0.783453 0.608584 0.00 . .
11 N 8c 0.694368 0.783453 0.891416 0.00 . .
12 N 8c 0.694368 0.216547 0.108584 0.00 . .
13 N 8c 0.500000 0.637388 0.250000 0.00 . .
14 N 8c 0.500000 0.362612 0.750000 0.00 . .
15 N 8c 0.742727 0.000000 0.500000 0.00 . .
16 N 8c 0.257273 0.000000 0.000000 0.00 . .
17 N 4b 0.805632 0.716547 0.391416 0.00 . .
18 N 4b 0.805632 0.283453 0.608584 0.00 . .
19 N 4b 0.194368 0.283453 0.891416 0.00 . .
20 N 4b 0.194368 0.716547 0.108584 0.00 . .
21 N 4a 0.000000 0.137388 0.250000 0.00 . .
22 N 4a 0.000000 0.862612 0.750000 0.00 . .
23 N 4a 0.242727 0.500000 0.500000 -0.00 . .
24 N 4a 0.757273 0.500000 0.000000 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 8c 2 Cr 8c 3.28 .
1 Cr 8c 3 Cr 8c 5.08 .
1 Cr 8c 4 Cr 8c 3.43 .
1 Cr 8c 5 Cr 8c 6.37 .
1 Cr 8c 6 Cr 8c 4.78 .
1 Cr 8c 7 Cr 8c 3.27 .
1 Cr 8c 8 Cr 8c 5.01 .
1 Cr 8c 9 N 8c 1.73 .
1 Cr 8c 10 N 8c 4.41 .
1 Cr 8c 11 N 8c 5.63 .
1 Cr 8c 12 N 8c 4.23 .
1 Cr 8c 13 N 8c 5.31 .
1 Cr 8c 14 N 8c 3.81 .
1 Cr 8c 15 N 8c 4.48 .
1 Cr 8c 16 N 8c 1.73 .
1 Cr 8c 17 N 4b 5.47 .
1 Cr 8c 18 N 4b 4.23 .
1 Cr 8c 19 N 4b 1.73 .
1 Cr 8c 20 N 4b 4.19 .
1 Cr 8c 21 N 4a 1.73 .
1 Cr 8c 22 N 4a 3.78 .
1 Cr 8c 23 N 4a 3.79 .
1 Cr 8c 24 N 4a 4.96 .
2 Cr 8c 3 Cr 8c 3.43 .
2 Cr 8c 4 Cr 8c 5.08 .
2 Cr 8c 5 Cr 8c 4.78 .
2 Cr 8c 6 Cr 8c 6.37 .
2 Cr 8c 7 Cr 8c 5.01 .
2 Cr 8c 8 Cr 8c 3.27 .
2 Cr 8c 9 N 8c 4.41 .
2 Cr 8c 10 N 8c 1.73 .
2 Cr 8c 11 N 8c 4.23 .
2 Cr 8c 12 N 8c 5.63 .
2 Cr 8c 13 N 8c 3.81 .
2 Cr 8c 14 N 8c 5.31 .
2 Cr 8c 15 N 8c 4.48 .
2 Cr 8c 16 N 8c 1.73 .
2 Cr 8c 17 N 4b 4.23 .
2 Cr 8c 18 N 4b 5.47 .
2 Cr 8c 19 N 4b 4.19 .
2 Cr 8c 20 N 4b 1.73 .
2 Cr 8c 21 N 4a 3.78 .
2 Cr 8c 22 N 4a 1.73 .
2 Cr 8c 23 N 4a 3.79 .
2 Cr 8c 24 N 4a 4.96 .
3 Cr 8c 4 Cr 8c 3.28 .
3 Cr 8c 5 Cr 8c 3.27 .
3 Cr 8c 6 Cr 8c 5.01 .
3 Cr 8c 7 Cr 8c 6.37 .
3 Cr 8c 8 Cr 8c 4.78 .
3 Cr 8c 9 N 8c 5.63 .
3 Cr 8c 10 N 8c 4.23 .
3 Cr 8c 11 N 8c 1.73 .
3 Cr 8c 12 N 8c 4.41 .
3 Cr 8c 13 N 8c 3.81 .
3 Cr 8c 14 N 8c 5.31 .
3 Cr 8c 15 N 8c 1.73 .
3 Cr 8c 16 N 8c 4.48 .
3 Cr 8c 17 N 4b 1.73 .
3 Cr 8c 18 N 4b 4.19 .
3 Cr 8c 19 N 4b 5.47 .
3 Cr 8c 20 N 4b 4.23 .
3 Cr 8c 21 N 4a 3.78 .
3 Cr 8c 22 N 4a 1.73 .
3 Cr 8c 23 N 4a 4.96 .
3 Cr 8c 24 N 4a 3.79 .
4 Cr 8c 5 Cr 8c 5.01 .
4 Cr 8c 6 Cr 8c 3.27 .
4 Cr 8c 7 Cr 8c 4.78 .
4 Cr 8c 8 Cr 8c 6.37 .
4 Cr 8c 9 N 8c 4.23 .
4 Cr 8c 10 N 8c 5.63 .
4 Cr 8c 11 N 8c 4.41 .
4 Cr 8c 12 N 8c 1.73 .
4 Cr 8c 13 N 8c 5.31 .
4 Cr 8c 14 N 8c 3.81 .
4 Cr 8c 15 N 8c 1.73 .
4 Cr 8c 16 N 8c 4.48 .
4 Cr 8c 17 N 4b 4.19 .
4 Cr 8c 18 N 4b 1.73 .
4 Cr 8c 19 N 4b 4.23 .
4 Cr 8c 20 N 4b 5.47 .
4 Cr 8c 21 N 4a 1.73 .
4 Cr 8c 22 N 4a 3.78 .
4 Cr 8c 23 N 4a 4.96 .
4 Cr 8c 24 N 4a 3.79 .
5 Cr 8c 6 Cr 8c 3.28 .
5 Cr 8c 7 Cr 8c 5.08 .
5 Cr 8c 8 Cr 8c 3.43 .
5 Cr 8c 9 N 8c 5.47 .
5 Cr 8c 10 N 8c 4.23 .
5 Cr 8c 11 N 8c 1.73 .
5 Cr 8c 12 N 8c 4.19 .
5 Cr 8c 13 N 8c 1.73 .
5 Cr 8c 14 N 8c 3.78 .
5 Cr 8c 15 N 8c 3.79 .
5 Cr 8c 16 N 8c 4.96 .
5 Cr 8c 17 N 4b 1.73 .
5 Cr 8c 18 N 4b 4.41 .
5 Cr 8c 19 N 4b 5.63 .
5 Cr 8c 20 N 4b 4.23 .
5 Cr 8c 21 N 4a 5.31 .
5 Cr 8c 22 N 4a 3.81 .
5 Cr 8c 23 N 4a 4.48 .
5 Cr 8c 24 N 4a 1.73 .
6 Cr 8c 7 Cr 8c 3.43 .
6 Cr 8c 8 Cr 8c 5.08 .
6 Cr 8c 9 N 8c 4.23 .
6 Cr 8c 10 N 8c 5.47 .
6 Cr 8c 11 N 8c 4.19 .
6 Cr 8c 12 N 8c 1.73 .
6 Cr 8c 13 N 8c 3.78 .
6 Cr 8c 14 N 8c 1.73 .
6 Cr 8c 15 N 8c 3.79 .
6 Cr 8c 16 N 8c 4.96 .
6 Cr 8c 17 N 4b 4.41 .
6 Cr 8c 18 N 4b 1.73 .
6 Cr 8c 19 N 4b 4.23 .
6 Cr 8c 20 N 4b 5.63 .
6 Cr 8c 21 N 4a 3.81 .
6 Cr 8c 22 N 4a 5.31 .
6 Cr 8c 23 N 4a 4.48 .
6 Cr 8c 24 N 4a 1.73 .
7 Cr 8c 8 Cr 8c 3.28 .
7 Cr 8c 9 N 8c 1.73 .
7 Cr 8c 10 N 8c 4.19 .
7 Cr 8c 11 N 8c 5.47 .
7 Cr 8c 12 N 8c 4.23 .
7 Cr 8c 13 N 8c 3.78 .
7 Cr 8c 14 N 8c 1.73 .
7 Cr 8c 15 N 8c 4.96 .
7 Cr 8c 16 N 8c 3.79 .
7 Cr 8c 17 N 4b 5.63 .
7 Cr 8c 18 N 4b 4.23 .
7 Cr 8c 19 N 4b 1.73 .
7 Cr 8c 20 N 4b 4.41 .
7 Cr 8c 21 N 4a 3.81 .
7 Cr 8c 22 N 4a 5.31 .
7 Cr 8c 23 N 4a 1.73 .
7 Cr 8c 24 N 4a 4.48 .
8 Cr 8c 9 N 8c 4.19 .
8 Cr 8c 10 N 8c 1.73 .
8 Cr 8c 11 N 8c 4.23 .
8 Cr 8c 12 N 8c 5.47 .
8 Cr 8c 13 N 8c 1.73 .
8 Cr 8c 14 N 8c 3.78 .
8 Cr 8c 15 N 8c 4.96 .
8 Cr 8c 16 N 8c 3.79 .
8 Cr 8c 17 N 4b 4.23 .
8 Cr 8c 18 N 4b 5.63 .
8 Cr 8c 19 N 4b 4.41 .
8 Cr 8c 20 N 4b 1.73 .
8 Cr 8c 21 N 4a 5.31 .
8 Cr 8c 22 N 4a 3.81 .
8 Cr 8c 23 N 4a 1.73 .
8 Cr 8c 24 N 4a 4.48 .
9 N 8c 10 N 8c 4.27 .
9 N 8c 11 N 8c 5.86 .
9 N 8c 12 N 8c 3.59 .
9 N 8c 13 N 8c 4.39 .
9 N 8c 14 N 8c 2.83 .
9 N 8c 15 N 8c 4.26 .
9 N 8c 16 N 8c 2.90 .
9 N 8c 17 N 4b 6.37 .
9 N 8c 18 N 4b 4.41 .
9 N 8c 19 N 4b 2.79 .
9 N 8c 20 N 4b 5.07 .
9 N 8c 21 N 4a 2.78 .
9 N 8c 22 N 4a 4.62 .
9 N 8c 23 N 4a 2.81 .
9 N 8c 24 N 4a 5.08 .
10 N 8c 11 N 8c 3.59 .
10 N 8c 12 N 8c 5.86 .
10 N 8c 13 N 8c 2.83 .
10 N 8c 14 N 8c 4.39 .
10 N 8c 15 N 8c 4.26 .
10 N 8c 16 N 8c 2.90 .
10 N 8c 17 N 4b 4.41 .
10 N 8c 18 N 4b 6.37 .
10 N 8c 19 N 4b 5.07 .
10 N 8c 20 N 4b 2.79 .
10 N 8c 21 N 4a 4.62 .
10 N 8c 22 N 4a 2.78 .
10 N 8c 23 N 4a 2.81 .
10 N 8c 24 N 4a 5.08 .
11 N 8c 12 N 8c 4.27 .
11 N 8c 13 N 8c 2.83 .
11 N 8c 14 N 8c 4.39 .
11 N 8c 15 N 8c 2.90 .
11 N 8c 16 N 8c 4.26 .
11 N 8c 17 N 4b 2.79 .
11 N 8c 18 N 4b 5.07 .
11 N 8c 19 N 4b 6.37 .
11 N 8c 20 N 4b 4.41 .
11 N 8c 21 N 4a 4.62 .
11 N 8c 22 N 4a 2.78 .
11 N 8c 23 N 4a 5.08 .
11 N 8c 24 N 4a 2.81 .
12 N 8c 13 N 8c 4.39 .
12 N 8c 14 N 8c 2.83 .
12 N 8c 15 N 8c 2.90 .
12 N 8c 16 N 8c 4.26 .
12 N 8c 17 N 4b 5.07 .
12 N 8c 18 N 4b 2.79 .
12 N 8c 19 N 4b 4.41 .
12 N 8c 20 N 4b 6.37 .
12 N 8c 21 N 4a 2.78 .
12 N 8c 22 N 4a 4.62 .
12 N 8c 23 N 4a 5.08 .
12 N 8c 24 N 4a 2.81 .
13 N 8c 14 N 8c 3.66 .
13 N 8c 15 N 8c 4.21 .
13 N 8c 16 N 8c 4.21 .
13 N 8c 17 N 4b 2.78 .
13 N 8c 18 N 4b 4.62 .
13 N 8c 19 N 4b 4.62 .
13 N 8c 20 N 4b 2.78 .
13 N 8c 21 N 4a 6.37 .
13 N 8c 22 N 4a 5.38 .
13 N 8c 23 N 4a 2.84 .
13 N 8c 24 N 4a 2.84 .
14 N 8c 15 N 8c 4.21 .
14 N 8c 16 N 8c 4.21 .
14 N 8c 17 N 4b 4.62 .
14 N 8c 18 N 4b 2.78 .
14 N 8c 19 N 4b 2.78 .
14 N 8c 20 N 4b 4.62 .
14 N 8c 21 N 4a 5.38 .
14 N 8c 22 N 4a 6.37 .
14 N 8c 23 N 4a 2.84 .
14 N 8c 24 N 4a 2.84 .
15 N 8c 16 N 8c 4.83 .
15 N 8c 17 N 4b 2.81 .
15 N 8c 18 N 4b 2.81 .
15 N 8c 19 N 4b 5.08 .
15 N 8c 20 N 4b 5.08 .
15 N 8c 21 N 4a 2.84 .
15 N 8c 22 N 4a 2.84 .
15 N 8c 23 N 4a 6.37 .
15 N 8c 24 N 4a 5.41 .
16 N 8c 17 N 4b 5.08 .
16 N 8c 18 N 4b 5.08 .
16 N 8c 19 N 4b 2.81 .
16 N 8c 20 N 4b 2.81 .
16 N 8c 21 N 4a 2.84 .
16 N 8c 22 N 4a 2.84 .
16 N 8c 23 N 4a 5.41 .
16 N 8c 24 N 4a 6.37 .
17 N 4b 18 N 4b 4.27 .
17 N 4b 19 N 4b 5.86 .
17 N 4b 20 N 4b 3.59 .
17 N 4b 21 N 4a 4.39 .
17 N 4b 22 N 4a 2.83 .
17 N 4b 23 N 4a 4.26 .
17 N 4b 24 N 4a 2.90 .
18 N 4b 19 N 4b 3.59 .
18 N 4b 20 N 4b 5.86 .
18 N 4b 21 N 4a 2.83 .
18 N 4b 22 N 4a 4.39 .
18 N 4b 23 N 4a 4.26 .
18 N 4b 24 N 4a 2.90 .
19 N 4b 20 N 4b 4.27 .
19 N 4b 21 N 4a 2.83 .
19 N 4b 22 N 4a 4.39 .
19 N 4b 23 N 4a 2.90 .
19 N 4b 24 N 4a 4.26 .
20 N 4b 21 N 4a 4.39 .
20 N 4b 22 N 4a 2.83 .
20 N 4b 23 N 4a 2.90 .
20 N 4b 24 N 4a 4.26 .
21 N 4a 22 N 4a 3.66 .
21 N 4a 23 N 4a 4.21 .
21 N 4a 24 N 4a 4.21 .
22 N 4a 23 N 4a 4.21 .
22 N 4a 24 N 4a 4.21 .
23 N 4a 24 N 4a 4.83 .
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-1096910
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