Material:

CrN2

ID:

MMD-3617

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)

7.3255

b (Å)

8.0286

c (Å)

7.3289

α (deg.)

90.000

β (deg.)

102.874

γ (deg.)

90.000

Volume (Å3)

420.204

Density (g/cm3)

2.529

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

187.9 meV/atom

Formation energy above hull

541.6 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 0.013765 0.000703 0.233889 0.00 . .
2 Cr 4c 0.986235 0.000703 0.766111 0.00 . .
3 Cr 4c 0.309561 0.873542 0.577612 0.00 . .
4 Cr 4c 0.690439 0.873542 0.422388 0.00 . .
5 Cr 4c 0.513765 0.500703 0.233889 0.00 . .
6 Cr 4c 0.486235 0.500703 0.766111 0.00 . .
7 Cr 4c 0.809561 0.373542 0.577612 0.00 . .
8 Cr 4c 0.190439 0.373542 0.422388 0.00 . .
9 N 2b 0.500000 0.950962 0.500000 -0.00 . .
10 N 2b 0.500000 0.460443 0.000000 -0.00 . .
11 N 2a 0.620290 0.689353 0.300371 -0.00 . .
12 N 2a 0.379710 0.689353 0.699629 -0.00 . .
13 N 4c 0.641666 0.345420 0.372968 -0.00 . .
14 N 4c 0.358334 0.345420 0.627032 -0.00 . .
15 N 4c 0.209734 0.001244 0.720383 -0.00 . .
16 N 4c 0.790266 0.001244 0.279617 -0.00 . .
17 N 4c 0.000000 0.450962 0.500000 0.00 . .
18 N 4c 0.000000 0.960443 0.000000 -0.00 . .
19 N 4c 0.120290 0.189353 0.300371 -0.00 . .
20 N 4c 0.879710 0.189353 0.699629 -0.00 . .
21 N 4c 0.141666 0.845420 0.372968 -0.00 . .
22 N 4c 0.858334 0.845420 0.627032 -0.00 . .
23 N 4c 0.709734 0.501244 0.720383 -0.00 . .
24 N 4c 0.290266 0.501244 0.279617 -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 3.39 .
1 Cr 4c 3 Cr 4c 3.11 .
1 Cr 4c 4 Cr 4c 3.17 .
1 Cr 4c 5 Cr 4c 5.43 .
1 Cr 4c 6 Cr 4c 6.07 .
1 Cr 4c 7 Cr 4c 4.38 .
1 Cr 4c 8 Cr 4c 3.43 .
1 Cr 4c 9 N 2b 3.68 .
1 Cr 4c 10 N 2b 5.28 .
1 Cr 4c 11 N 2a 3.93 .
1 Cr 4c 12 N 2a 4.58 .
1 Cr 4c 13 N 4c 4.17 .
1 Cr 4c 14 N 4c 4.37 .
1 Cr 4c 15 N 4c 3.53 .
1 Cr 4c 16 N 4c 1.74 .
1 Cr 4c 17 N 4c 4.12 .
1 Cr 4c 18 N 4c 1.73 .
1 Cr 4c 19 N 4c 1.72 .
1 Cr 4c 20 N 4c 4.05 .
1 Cr 4c 21 N 4c 1.75 .
1 Cr 4c 22 N 4c 3.55 .
1 Cr 4c 23 N 4c 5.61 .
1 Cr 4c 24 N 4c 4.47 .
2 Cr 4c 3 Cr 4c 3.17 .
2 Cr 4c 4 Cr 4c 3.11 .
2 Cr 4c 5 Cr 4c 6.07 .
2 Cr 4c 6 Cr 4c 5.43 .
2 Cr 4c 7 Cr 4c 3.43 .
2 Cr 4c 8 Cr 4c 4.38 .
2 Cr 4c 9 N 2b 3.68 .
2 Cr 4c 10 N 2b 5.28 .
2 Cr 4c 11 N 2a 4.58 .
2 Cr 4c 12 N 2a 3.93 .
2 Cr 4c 13 N 4c 4.37 .
2 Cr 4c 14 N 4c 4.17 .
2 Cr 4c 15 N 4c 1.74 .
2 Cr 4c 16 N 4c 3.53 .
2 Cr 4c 17 N 4c 4.12 .
2 Cr 4c 18 N 4c 1.73 .
2 Cr 4c 19 N 4c 4.05 .
2 Cr 4c 20 N 4c 1.72 .
2 Cr 4c 21 N 4c 3.55 .
2 Cr 4c 22 N 4c 1.75 .
2 Cr 4c 23 N 4c 4.47 .
2 Cr 4c 24 N 4c 5.61 .
3 Cr 4c 4 Cr 4c 3.24 .
3 Cr 4c 5 Cr 4c 4.38 .
3 Cr 4c 6 Cr 4c 3.43 .
3 Cr 4c 7 Cr 4c 5.43 .
3 Cr 4c 8 Cr 4c 4.21 .
3 Cr 4c 9 N 2b 1.73 .
3 Cr 4c 10 N 2b 4.54 .
3 Cr 4c 11 N 2a 3.68 .
3 Cr 4c 12 N 2a 1.75 .
3 Cr 4c 13 N 4c 4.91 .
3 Cr 4c 14 N 4c 3.81 .
3 Cr 4c 15 N 4c 1.74 .
3 Cr 4c 16 N 4c 4.07 .
3 Cr 4c 17 N 4c 4.05 .
3 Cr 4c 18 N 4c 4.28 .
3 Cr 4c 19 N 4c 3.35 .
3 Cr 4c 20 N 4c 4.29 .
3 Cr 4c 21 N 4c 1.73 .
3 Cr 4c 22 N 4c 3.41 .
3 Cr 4c 23 N 4c 4.15 .
3 Cr 4c 24 N 4c 3.69 .
4 Cr 4c 5 Cr 4c 3.43 .
4 Cr 4c 6 Cr 4c 4.38 .
4 Cr 4c 7 Cr 4c 4.21 .
4 Cr 4c 8 Cr 4c 5.43 .
4 Cr 4c 9 N 2b 1.73 .
4 Cr 4c 10 N 2b 4.54 .
4 Cr 4c 11 N 2a 1.75 .
4 Cr 4c 12 N 2a 3.68 .
4 Cr 4c 13 N 4c 3.81 .
4 Cr 4c 14 N 4c 4.91 .
4 Cr 4c 15 N 4c 4.07 .
4 Cr 4c 16 N 4c 1.74 .
4 Cr 4c 17 N 4c 4.05 .
4 Cr 4c 18 N 4c 4.28 .
4 Cr 4c 19 N 4c 4.29 .
4 Cr 4c 20 N 4c 3.35 .
4 Cr 4c 21 N 4c 3.41 .
4 Cr 4c 22 N 4c 1.73 .
4 Cr 4c 23 N 4c 3.69 .
4 Cr 4c 24 N 4c 4.15 .
5 Cr 4c 6 Cr 4c 3.39 .
5 Cr 4c 7 Cr 4c 3.11 .
5 Cr 4c 8 Cr 4c 3.17 .
5 Cr 4c 9 N 2b 4.12 .
5 Cr 4c 10 N 2b 1.73 .
5 Cr 4c 11 N 2a 1.72 .
5 Cr 4c 12 N 2a 4.05 .
5 Cr 4c 13 N 4c 1.75 .
5 Cr 4c 14 N 4c 3.55 .
5 Cr 4c 15 N 4c 5.61 .
5 Cr 4c 16 N 4c 4.47 .
5 Cr 4c 17 N 4c 3.68 .
5 Cr 4c 18 N 4c 5.28 .
5 Cr 4c 19 N 4c 3.93 .
5 Cr 4c 20 N 4c 4.58 .
5 Cr 4c 21 N 4c 4.17 .
5 Cr 4c 22 N 4c 4.37 .
5 Cr 4c 23 N 4c 3.53 .
5 Cr 4c 24 N 4c 1.74 .
6 Cr 4c 7 Cr 4c 3.17 .
6 Cr 4c 8 Cr 4c 3.11 .
6 Cr 4c 9 N 2b 4.12 .
6 Cr 4c 10 N 2b 1.73 .
6 Cr 4c 11 N 2a 4.05 .
6 Cr 4c 12 N 2a 1.72 .
6 Cr 4c 13 N 4c 3.55 .
6 Cr 4c 14 N 4c 1.75 .
6 Cr 4c 15 N 4c 4.47 .
6 Cr 4c 16 N 4c 5.61 .
6 Cr 4c 17 N 4c 3.68 .
6 Cr 4c 18 N 4c 5.28 .
6 Cr 4c 19 N 4c 4.58 .
6 Cr 4c 20 N 4c 3.93 .
6 Cr 4c 21 N 4c 4.37 .
6 Cr 4c 22 N 4c 4.17 .
6 Cr 4c 23 N 4c 1.74 .
6 Cr 4c 24 N 4c 3.53 .
7 Cr 4c 8 Cr 4c 3.24 .
7 Cr 4c 9 N 2b 4.05 .
7 Cr 4c 10 N 2b 4.28 .
7 Cr 4c 11 N 2a 3.35 .
7 Cr 4c 12 N 2a 4.29 .
7 Cr 4c 13 N 4c 1.73 .
7 Cr 4c 14 N 4c 3.41 .
7 Cr 4c 15 N 4c 4.15 .
7 Cr 4c 16 N 4c 3.69 .
7 Cr 4c 17 N 4c 1.73 .
7 Cr 4c 18 N 4c 4.54 .
7 Cr 4c 19 N 4c 3.68 .
7 Cr 4c 20 N 4c 1.75 .
7 Cr 4c 21 N 4c 4.91 .
7 Cr 4c 22 N 4c 3.81 .
7 Cr 4c 23 N 4c 1.74 .
7 Cr 4c 24 N 4c 4.07 .
8 Cr 4c 9 N 2b 4.05 .
8 Cr 4c 10 N 2b 4.28 .
8 Cr 4c 11 N 2a 4.29 .
8 Cr 4c 12 N 2a 3.35 .
8 Cr 4c 13 N 4c 3.41 .
8 Cr 4c 14 N 4c 1.73 .
8 Cr 4c 15 N 4c 3.69 .
8 Cr 4c 16 N 4c 4.15 .
8 Cr 4c 17 N 4c 1.73 .
8 Cr 4c 18 N 4c 4.54 .
8 Cr 4c 19 N 4c 1.75 .
8 Cr 4c 20 N 4c 3.68 .
8 Cr 4c 21 N 4c 3.81 .
8 Cr 4c 22 N 4c 4.91 .
8 Cr 4c 23 N 4c 4.07 .
8 Cr 4c 24 N 4c 1.74 .
9 N 2b 10 N 2b 5.38 .
9 N 2b 11 N 2a 2.81 .
9 N 2b 12 N 2a 2.81 .
9 N 2b 13 N 4c 3.52 .
9 N 2b 14 N 4c 3.52 .
9 N 2b 15 N 4c 2.97 .
9 N 2b 16 N 4c 2.97 .
9 N 2b 17 N 4c 5.43 .
9 N 2b 18 N 4c 4.57 .
9 N 2b 19 N 4c 3.42 .
9 N 2b 20 N 4c 3.42 .
9 N 2b 21 N 4c 2.72 .
9 N 2b 22 N 4c 2.72 .
9 N 2b 23 N 4c 4.11 .
9 N 2b 24 N 4c 4.11 .
10 N 2b 11 N 2a 2.85 .
10 N 2b 12 N 2a 2.85 .
10 N 2b 13 N 4c 2.85 .
10 N 2b 14 N 4c 2.85 .
10 N 2b 15 N 4c 4.51 .
10 N 2b 16 N 4c 4.51 .
10 N 2b 17 N 4c 4.57 .
10 N 2b 18 N 4c 5.43 .
10 N 2b 19 N 4c 4.48 .
10 N 2b 20 N 4c 4.48 .
10 N 2b 21 N 4c 5.21 .
10 N 2b 22 N 4c 5.21 .
10 N 2b 23 N 4c 2.84 .
10 N 2b 24 N 4c 2.84 .
11 N 2a 12 N 2a 3.74 .
11 N 2a 13 N 4c 2.81 .
11 N 2a 14 N 4c 4.37 .
11 N 2a 15 N 4c 5.26 .
11 N 2a 16 N 4c 2.82 .
11 N 2a 17 N 4c 3.42 .
11 N 2a 18 N 4c 4.48 .
11 N 2a 19 N 4c 5.43 .
11 N 2a 20 N 4c 5.08 .
11 N 2a 21 N 4c 3.87 .
11 N 2a 22 N 4c 2.91 .
11 N 2a 23 N 4c 3.36 .
11 N 2a 24 N 4c 2.83 .
12 N 2a 13 N 4c 4.37 .
12 N 2a 14 N 4c 2.81 .
12 N 2a 15 N 4c 2.82 .
12 N 2a 16 N 4c 5.26 .
12 N 2a 17 N 4c 3.42 .
12 N 2a 18 N 4c 4.48 .
12 N 2a 19 N 4c 5.08 .
12 N 2a 20 N 4c 5.43 .
12 N 2a 21 N 4c 2.91 .
12 N 2a 22 N 4c 3.87 .
12 N 2a 23 N 4c 2.83 .
12 N 2a 24 N 4c 3.36 .
13 N 4c 14 N 4c 3.08 .
13 N 4c 15 N 4c 5.17 .
13 N 4c 16 N 4c 3.10 .
13 N 4c 17 N 4c 2.72 .
13 N 4c 18 N 4c 5.21 .
13 N 4c 19 N 4c 3.87 .
13 N 4c 20 N 4c 2.91 .
13 N 4c 21 N 4c 5.43 .
13 N 4c 22 N 4c 4.56 .
13 N 4c 23 N 4c 2.78 .
13 N 4c 24 N 4c 2.81 .
14 N 4c 15 N 4c 3.10 .
14 N 4c 16 N 4c 5.17 .
14 N 4c 17 N 4c 2.72 .
14 N 4c 18 N 4c 5.21 .
14 N 4c 19 N 4c 2.91 .
14 N 4c 20 N 4c 3.87 .
14 N 4c 21 N 4c 4.56 .
14 N 4c 22 N 4c 5.43 .
14 N 4c 23 N 4c 2.81 .
14 N 4c 24 N 4c 2.78 .
15 N 4c 16 N 4c 3.93 .
15 N 4c 17 N 4c 4.11 .
15 N 4c 18 N 4c 2.84 .
15 N 4c 19 N 4c 3.36 .
15 N 4c 20 N 4c 2.83 .
15 N 4c 21 N 4c 2.78 .
15 N 4c 22 N 4c 2.81 .
15 N 4c 23 N 4c 5.43 .
15 N 4c 24 N 4c 5.27 .
16 N 4c 17 N 4c 4.11 .
16 N 4c 18 N 4c 2.84 .
16 N 4c 19 N 4c 2.83 .
16 N 4c 20 N 4c 3.36 .
16 N 4c 21 N 4c 2.81 .
16 N 4c 22 N 4c 2.78 .
16 N 4c 23 N 4c 5.27 .
16 N 4c 24 N 4c 5.43 .
17 N 4c 18 N 4c 5.38 .
17 N 4c 19 N 4c 2.81 .
17 N 4c 20 N 4c 2.81 .
17 N 4c 21 N 4c 3.52 .
17 N 4c 22 N 4c 3.52 .
17 N 4c 23 N 4c 2.97 .
17 N 4c 24 N 4c 2.97 .
18 N 4c 19 N 4c 2.85 .
18 N 4c 20 N 4c 2.85 .
18 N 4c 21 N 4c 2.85 .
18 N 4c 22 N 4c 2.85 .
18 N 4c 23 N 4c 4.51 .
18 N 4c 24 N 4c 4.51 .
19 N 4c 20 N 4c 3.74 .
19 N 4c 21 N 4c 2.81 .
19 N 4c 22 N 4c 4.37 .
19 N 4c 23 N 4c 5.26 .
19 N 4c 24 N 4c 2.82 .
20 N 4c 21 N 4c 4.37 .
20 N 4c 22 N 4c 2.81 .
20 N 4c 23 N 4c 2.82 .
20 N 4c 24 N 4c 5.26 .
21 N 4c 22 N 4c 3.08 .
21 N 4c 23 N 4c 5.17 .
21 N 4c 24 N 4c 3.10 .
22 N 4c 23 N 4c 3.10 .
22 N 4c 24 N 4c 5.17 .
23 N 4c 24 N 4c 3.93 .
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-1096888
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