Material:

CrN2

ID:

MMD-3634

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

cubic

Space group number

198

Hermann-Mauguin

P2_13

Hall

P 2ac 2ab 3

Point group

23

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)

7.8570

b (Å)

7.8570

c (Å)

7.8570

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

485.025

Density (g/cm3)

2.191

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

100.7 meV/atom

Formation energy above hull

454.5 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 0.230228 0.730228 0.769772 0.00 . .
2 Cr 4a 0.730228 0.769772 0.230228 0.00 . .
3 Cr 4a 0.769772 0.230228 0.730228 0.00 . .
4 Cr 4a 0.269772 0.269772 0.269772 -0.00 . .
5 Cr 4a 0.483529 0.983529 0.516471 0.00 . .
6 Cr 4a 0.983529 0.516471 0.483529 0.00 . .
7 Cr 4a 0.516471 0.483529 0.983529 0.00 . .
8 Cr 4a 0.016471 0.016471 0.016471 0.00 . .
9 N 4a 0.355171 0.855171 0.644829 -0.00 . .
10 N 4a 0.855171 0.644829 0.355171 -0.00 . .
11 N 4a 0.644829 0.355171 0.855171 -0.00 . .
12 N 4a 0.144829 0.144829 0.144829 0.00 . .
13 N 12b 0.422994 0.362760 0.140487 0.00 . .
14 N 12b 0.859513 0.922994 0.137240 -0.00 . .
15 N 12b 0.862760 0.359513 0.577006 -0.00 . .
16 N 12b 0.922994 0.137240 0.859513 -0.00 . .
17 N 12b 0.359513 0.577006 0.862760 -0.00 . .
18 N 12b 0.362760 0.140487 0.422994 0.00 . .
19 N 12b 0.577006 0.862760 0.359513 -0.00 . .
20 N 12b 0.140487 0.422994 0.362760 0.00 . .
21 N 12b 0.137240 0.859513 0.922994 -0.00 . .
22 N 12b 0.077006 0.637240 0.640487 0.00 . .
23 N 12b 0.640487 0.077006 0.637240 0.00 . .
24 N 12b 0.637240 0.640487 0.077006 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 5.35 .
1 Cr 4a 3 Cr 4a 5.35 .
1 Cr 4a 4 Cr 4a 5.35 .
1 Cr 4a 5 Cr 4a 3.45 .
1 Cr 4a 6 Cr 4a 3.41 .
1 Cr 4a 7 Cr 4a 3.41 .
1 Cr 4a 8 Cr 4a 3.41 .
1 Cr 4a 9 N 4a 1.70 .
1 Cr 4a 10 N 4a 4.44 .
1 Cr 4a 11 N 4a 4.44 .
1 Cr 4a 12 N 4a 4.44 .
1 Cr 4a 13 N 12b 4.37 .
1 Cr 4a 14 N 12b 4.37 .
1 Cr 4a 15 N 12b 4.37 .
1 Cr 4a 16 N 12b 4.07 .
1 Cr 4a 17 N 12b 1.74 .
1 Cr 4a 18 N 12b 4.35 .
1 Cr 4a 19 N 12b 4.35 .
1 Cr 4a 20 N 12b 4.07 .
1 Cr 4a 21 N 12b 1.74 .
1 Cr 4a 22 N 12b 1.74 .
1 Cr 4a 23 N 12b 4.35 .
1 Cr 4a 24 N 12b 4.07 .
2 Cr 4a 3 Cr 4a 5.35 .
2 Cr 4a 4 Cr 4a 5.35 .
2 Cr 4a 5 Cr 4a 3.41 .
2 Cr 4a 6 Cr 4a 3.45 .
2 Cr 4a 7 Cr 4a 3.41 .
2 Cr 4a 8 Cr 4a 3.41 .
2 Cr 4a 9 N 4a 4.44 .
2 Cr 4a 10 N 4a 1.70 .
2 Cr 4a 11 N 4a 4.44 .
2 Cr 4a 12 N 4a 4.44 .
2 Cr 4a 13 N 12b 4.07 .
2 Cr 4a 14 N 12b 1.74 .
2 Cr 4a 15 N 12b 4.35 .
2 Cr 4a 16 N 12b 4.37 .
2 Cr 4a 17 N 12b 4.37 .
2 Cr 4a 18 N 12b 4.37 .
2 Cr 4a 19 N 12b 1.74 .
2 Cr 4a 20 N 12b 4.35 .
2 Cr 4a 21 N 12b 4.07 .
2 Cr 4a 22 N 12b 4.35 .
2 Cr 4a 23 N 12b 4.07 .
2 Cr 4a 24 N 12b 1.74 .
3 Cr 4a 4 Cr 4a 5.35 .
3 Cr 4a 5 Cr 4a 3.41 .
3 Cr 4a 6 Cr 4a 3.41 .
3 Cr 4a 7 Cr 4a 3.45 .
3 Cr 4a 8 Cr 4a 3.41 .
3 Cr 4a 9 N 4a 4.44 .
3 Cr 4a 10 N 4a 4.44 .
3 Cr 4a 11 N 4a 1.70 .
3 Cr 4a 12 N 4a 4.44 .
3 Cr 4a 13 N 12b 4.35 .
3 Cr 4a 14 N 12b 4.07 .
3 Cr 4a 15 N 12b 1.74 .
3 Cr 4a 16 N 12b 1.74 .
3 Cr 4a 17 N 12b 4.35 .
3 Cr 4a 18 N 12b 4.07 .
3 Cr 4a 19 N 12b 4.37 .
3 Cr 4a 20 N 12b 4.37 .
3 Cr 4a 21 N 12b 4.37 .
3 Cr 4a 22 N 12b 4.07 .
3 Cr 4a 23 N 12b 1.74 .
3 Cr 4a 24 N 12b 4.35 .
4 Cr 4a 5 Cr 4a 3.41 .
4 Cr 4a 6 Cr 4a 3.41 .
4 Cr 4a 7 Cr 4a 3.41 .
4 Cr 4a 8 Cr 4a 3.45 .
4 Cr 4a 9 N 4a 4.44 .
4 Cr 4a 10 N 4a 4.44 .
4 Cr 4a 11 N 4a 4.44 .
4 Cr 4a 12 N 4a 1.70 .
4 Cr 4a 13 N 12b 1.74 .
4 Cr 4a 14 N 12b 4.35 .
4 Cr 4a 15 N 12b 4.07 .
4 Cr 4a 16 N 12b 4.35 .
4 Cr 4a 17 N 12b 4.07 .
4 Cr 4a 18 N 12b 1.74 .
4 Cr 4a 19 N 12b 4.07 .
4 Cr 4a 20 N 12b 1.74 .
4 Cr 4a 21 N 12b 4.35 .
4 Cr 4a 22 N 12b 4.37 .
4 Cr 4a 23 N 12b 4.37 .
4 Cr 4a 24 N 12b 4.37 .
5 Cr 4a 6 Cr 4a 5.38 .
5 Cr 4a 7 Cr 4a 5.38 .
5 Cr 4a 8 Cr 4a 5.38 .
5 Cr 4a 9 N 4a 1.75 .
5 Cr 4a 10 N 4a 4.15 .
5 Cr 4a 11 N 4a 4.15 .
5 Cr 4a 12 N 4a 4.15 .
5 Cr 4a 13 N 12b 4.22 .
5 Cr 4a 14 N 12b 4.22 .
5 Cr 4a 15 N 12b 4.22 .
5 Cr 4a 16 N 12b 4.54 .
5 Cr 4a 17 N 12b 4.31 .
5 Cr 4a 18 N 12b 1.72 .
5 Cr 4a 19 N 12b 1.72 .
5 Cr 4a 20 N 12b 4.54 .
5 Cr 4a 21 N 12b 4.31 .
5 Cr 4a 22 N 12b 4.31 .
5 Cr 4a 23 N 12b 1.72 .
5 Cr 4a 24 N 12b 4.54 .
6 Cr 4a 7 Cr 4a 5.38 .
6 Cr 4a 8 Cr 4a 5.38 .
6 Cr 4a 9 N 4a 4.15 .
6 Cr 4a 10 N 4a 1.75 .
6 Cr 4a 11 N 4a 4.15 .
6 Cr 4a 12 N 4a 4.15 .
6 Cr 4a 13 N 12b 4.54 .
6 Cr 4a 14 N 12b 4.31 .
6 Cr 4a 15 N 12b 1.72 .
6 Cr 4a 16 N 12b 4.22 .
6 Cr 4a 17 N 12b 4.22 .
6 Cr 4a 18 N 12b 4.22 .
6 Cr 4a 19 N 12b 4.31 .
6 Cr 4a 20 N 12b 1.72 .
6 Cr 4a 21 N 12b 4.54 .
6 Cr 4a 22 N 12b 1.72 .
6 Cr 4a 23 N 12b 4.54 .
6 Cr 4a 24 N 12b 4.31 .
7 Cr 4a 8 Cr 4a 5.38 .
7 Cr 4a 9 N 4a 4.15 .
7 Cr 4a 10 N 4a 4.15 .
7 Cr 4a 11 N 4a 1.75 .
7 Cr 4a 12 N 4a 4.15 .
7 Cr 4a 13 N 12b 1.72 .
7 Cr 4a 14 N 12b 4.54 .
7 Cr 4a 15 N 12b 4.31 .
7 Cr 4a 16 N 12b 4.31 .
7 Cr 4a 17 N 12b 1.72 .
7 Cr 4a 18 N 12b 4.54 .
7 Cr 4a 19 N 12b 4.22 .
7 Cr 4a 20 N 12b 4.22 .
7 Cr 4a 21 N 12b 4.22 .
7 Cr 4a 22 N 12b 4.54 .
7 Cr 4a 23 N 12b 4.31 .
7 Cr 4a 24 N 12b 1.72 .
8 Cr 4a 9 N 4a 4.15 .
8 Cr 4a 10 N 4a 4.15 .
8 Cr 4a 11 N 4a 4.15 .
8 Cr 4a 12 N 4a 1.75 .
8 Cr 4a 13 N 12b 4.31 .
8 Cr 4a 14 N 12b 1.72 .
8 Cr 4a 15 N 12b 4.54 .
8 Cr 4a 16 N 12b 1.72 .
8 Cr 4a 17 N 12b 4.54 .
8 Cr 4a 18 N 12b 4.31 .
8 Cr 4a 19 N 12b 4.54 .
8 Cr 4a 20 N 12b 4.31 .
8 Cr 4a 21 N 12b 1.72 .
8 Cr 4a 22 N 12b 4.22 .
8 Cr 4a 23 N 12b 4.22 .
8 Cr 4a 24 N 12b 4.22 .
9 N 4a 10 N 4a 4.83 .
9 N 4a 11 N 4a 4.83 .
9 N 4a 12 N 4a 4.83 .
9 N 4a 13 N 12b 5.52 .
9 N 4a 14 N 12b 5.52 .
9 N 4a 15 N 12b 5.52 .
9 N 4a 16 N 12b 4.39 .
9 N 4a 17 N 12b 2.78 .
9 N 4a 18 N 12b 2.84 .
9 N 4a 19 N 12b 2.84 .
9 N 4a 20 N 12b 4.39 .
9 N 4a 21 N 12b 2.78 .
9 N 4a 22 N 12b 2.78 .
9 N 4a 23 N 12b 2.84 .
9 N 4a 24 N 12b 4.39 .
10 N 4a 11 N 4a 4.83 .
10 N 4a 12 N 4a 4.83 .
10 N 4a 13 N 12b 4.39 .
10 N 4a 14 N 12b 2.78 .
10 N 4a 15 N 12b 2.84 .
10 N 4a 16 N 12b 5.52 .
10 N 4a 17 N 12b 5.52 .
10 N 4a 18 N 12b 5.52 .
10 N 4a 19 N 12b 2.78 .
10 N 4a 20 N 12b 2.84 .
10 N 4a 21 N 12b 4.39 .
10 N 4a 22 N 12b 2.84 .
10 N 4a 23 N 12b 4.39 .
10 N 4a 24 N 12b 2.78 .
11 N 4a 12 N 4a 4.83 .
11 N 4a 13 N 12b 2.84 .
11 N 4a 14 N 12b 4.39 .
11 N 4a 15 N 12b 2.78 .
11 N 4a 16 N 12b 2.78 .
11 N 4a 17 N 12b 2.84 .
11 N 4a 18 N 12b 4.39 .
11 N 4a 19 N 12b 5.52 .
11 N 4a 20 N 12b 5.52 .
11 N 4a 21 N 12b 5.52 .
11 N 4a 22 N 12b 4.39 .
11 N 4a 23 N 12b 2.78 .
11 N 4a 24 N 12b 2.84 .
12 N 4a 13 N 12b 2.78 .
12 N 4a 14 N 12b 2.84 .
12 N 4a 15 N 12b 4.39 .
12 N 4a 16 N 12b 2.84 .
12 N 4a 17 N 12b 4.39 .
12 N 4a 18 N 12b 2.78 .
12 N 4a 19 N 12b 4.39 .
12 N 4a 20 N 12b 2.78 .
12 N 4a 21 N 12b 2.84 .
12 N 4a 22 N 12b 5.52 .
12 N 4a 23 N 12b 5.52 .
12 N 4a 24 N 12b 5.52 .
13 N 12b 14 N 12b 4.87 .
13 N 12b 15 N 12b 4.87 .
13 N 12b 16 N 12b 4.84 .
13 N 12b 17 N 12b 2.80 .
13 N 12b 18 N 12b 2.86 .
13 N 12b 19 N 12b 4.46 .
13 N 12b 20 N 12b 2.86 .
13 N 12b 21 N 12b 4.82 .
13 N 12b 22 N 12b 5.24 .
13 N 12b 23 N 12b 4.82 .
13 N 12b 24 N 12b 2.80 .
14 N 12b 15 N 12b 4.87 .
14 N 12b 16 N 12b 2.80 .
14 N 12b 17 N 12b 5.24 .
14 N 12b 18 N 12b 4.82 .
14 N 12b 19 N 12b 2.86 .
14 N 12b 20 N 12b 4.84 .
14 N 12b 21 N 12b 2.80 .
14 N 12b 22 N 12b 4.82 .
14 N 12b 23 N 12b 4.46 .
14 N 12b 24 N 12b 2.86 .
15 N 12b 16 N 12b 2.86 .
15 N 12b 17 N 12b 4.82 .
15 N 12b 18 N 12b 4.46 .
15 N 12b 19 N 12b 4.82 .
15 N 12b 20 N 12b 2.80 .
15 N 12b 21 N 12b 5.24 .
15 N 12b 22 N 12b 2.80 .
15 N 12b 23 N 12b 2.86 .
15 N 12b 24 N 12b 4.84 .
16 N 12b 17 N 12b 4.87 .
16 N 12b 18 N 12b 4.87 .
16 N 12b 19 N 12b 5.24 .
16 N 12b 20 N 12b 4.82 .
16 N 12b 21 N 12b 2.80 .
16 N 12b 22 N 12b 4.46 .
16 N 12b 23 N 12b 2.86 .
16 N 12b 24 N 12b 4.82 .
17 N 12b 18 N 12b 4.87 .
17 N 12b 19 N 12b 4.82 .
17 N 12b 20 N 12b 4.46 .
17 N 12b 21 N 12b 2.86 .
17 N 12b 22 N 12b 2.86 .
17 N 12b 23 N 12b 4.84 .
17 N 12b 24 N 12b 2.80 .
18 N 12b 19 N 12b 2.80 .
18 N 12b 20 N 12b 2.86 .
18 N 12b 21 N 12b 4.84 .
18 N 12b 22 N 12b 4.82 .
18 N 12b 23 N 12b 2.80 .
18 N 12b 24 N 12b 5.24 .
19 N 12b 20 N 12b 4.87 .
19 N 12b 21 N 12b 4.87 .
19 N 12b 22 N 12b 4.84 .
19 N 12b 23 N 12b 2.80 .
19 N 12b 24 N 12b 2.86 .
20 N 12b 21 N 12b 4.87 .
20 N 12b 22 N 12b 2.80 .
20 N 12b 23 N 12b 5.24 .
20 N 12b 24 N 12b 4.82 .
21 N 12b 22 N 12b 2.86 .
21 N 12b 23 N 12b 4.82 .
21 N 12b 24 N 12b 4.46 .
22 N 12b 23 N 12b 4.87 .
22 N 12b 24 N 12b 4.87 .
23 N 12b 24 N 12b 4.87 .
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-1096919
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