Material:

CrN2

ID:

MMD-3649

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)

5.6611

b (Å)

9.8021

c (Å)

9.1935

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

510.160

Density (g/cm3)

2.083

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

86.3 meV/atom

Formation energy above hull

440.0 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 0.503497 0.666667 0.561651 0.00 . .
2 Cr 8c 0.503497 0.333381 0.438349 -0.00 . .
3 Cr 8c 0.496503 0.333381 0.061651 -0.00 . .
4 Cr 8c 0.496503 0.666667 0.938349 0.00 . .
5 Cr 8c 0.003497 0.166619 0.561651 -0.00 . .
6 Cr 8c 0.003497 0.833381 0.438349 0.00 . .
7 Cr 8c 0.996503 0.833381 0.061651 0.00 . .
8 Cr 8c 0.996503 0.166619 0.938349 -0.00 . .
9 N 4b 0.500000 0.668408 0.750000 -0.00 . .
10 N 4b 0.500000 0.331592 0.250000 0.00 . .
11 N 4b 0.481143 0.500000 0.000000 0.00 . .
12 N 4b 0.267334 0.240547 0.002774 0.00 . .
13 N 4a 0.267334 0.759453 0.997226 -0.00 . .
14 N 4a 0.518857 0.500000 0.500000 0.00 . .
15 N 4a 0.732666 0.759453 0.502774 -0.00 . .
16 N 4a 0.732666 0.240547 0.497226 0.00 . .
17 N 8c 0.000000 0.168408 0.750000 0.00 . .
18 N 8c 0.000000 0.831592 0.250000 -0.00 . .
19 N 8c 0.981143 0.000000 0.000000 0.00 . .
20 N 8c 0.767334 0.740547 0.002774 -0.00 . .
21 N 8c 0.767334 0.259453 0.997226 0.00 . .
22 N 8c 0.018857 0.000000 0.500000 0.00 . .
23 N 8c 0.232666 0.259453 0.502774 0.00 . .
24 N 8c 0.232666 0.740547 0.497226 -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 3.46 .
1 Cr 8c 3 Cr 8c 5.64 .
1 Cr 8c 4 Cr 8c 3.46 .
1 Cr 8c 5 Cr 8c 5.66 .
1 Cr 8c 6 Cr 8c 3.46 .
1 Cr 8c 7 Cr 8c 5.62 .
1 Cr 8c 8 Cr 8c 6.62 .
1 Cr 8c 9 N 4b 1.73 .
1 Cr 8c 10 N 4b 4.36 .
1 Cr 8c 11 N 4b 4.35 .
1 Cr 8c 12 N 4b 5.97 .
1 Cr 8c 13 N 4a 4.32 .
1 Cr 8c 14 N 4a 1.73 .
1 Cr 8c 15 N 4a 1.67 .
1 Cr 8c 16 N 4a 4.41 .
1 Cr 8c 17 N 8c 5.90 .
1 Cr 8c 18 N 8c 4.33 .
1 Cr 8c 19 N 8c 5.85 .
1 Cr 8c 20 N 8c 4.38 .
1 Cr 8c 21 N 8c 5.85 .
1 Cr 8c 22 N 8c 4.30 .
1 Cr 8c 23 N 8c 4.31 .
1 Cr 8c 24 N 8c 1.80 .
2 Cr 8c 3 Cr 8c 3.46 .
2 Cr 8c 4 Cr 8c 5.64 .
2 Cr 8c 5 Cr 8c 3.46 .
2 Cr 8c 6 Cr 8c 5.66 .
2 Cr 8c 7 Cr 8c 6.62 .
2 Cr 8c 8 Cr 8c 5.62 .
2 Cr 8c 9 N 4b 4.36 .
2 Cr 8c 10 N 4b 1.73 .
2 Cr 8c 11 N 4b 4.35 .
2 Cr 8c 12 N 4b 4.32 .
2 Cr 8c 13 N 4a 5.97 .
2 Cr 8c 14 N 4a 1.73 .
2 Cr 8c 15 N 4a 4.41 .
2 Cr 8c 16 N 4a 1.67 .
2 Cr 8c 17 N 8c 4.33 .
2 Cr 8c 18 N 8c 5.89 .
2 Cr 8c 19 N 8c 5.85 .
2 Cr 8c 20 N 8c 5.85 .
2 Cr 8c 21 N 8c 4.38 .
2 Cr 8c 22 N 8c 4.30 .
2 Cr 8c 23 N 8c 1.80 .
2 Cr 8c 24 N 8c 4.31 .
3 Cr 8c 4 Cr 8c 3.46 .
3 Cr 8c 5 Cr 8c 5.62 .
3 Cr 8c 6 Cr 8c 6.62 .
3 Cr 8c 7 Cr 8c 5.66 .
3 Cr 8c 8 Cr 8c 3.46 .
3 Cr 8c 9 N 4b 4.36 .
3 Cr 8c 10 N 4b 1.73 .
3 Cr 8c 11 N 4b 1.73 .
3 Cr 8c 12 N 4b 1.67 .
3 Cr 8c 13 N 4a 4.41 .
3 Cr 8c 14 N 4a 4.35 .
3 Cr 8c 15 N 4a 5.97 .
3 Cr 8c 16 N 4a 4.32 .
3 Cr 8c 17 N 8c 4.33 .
3 Cr 8c 18 N 8c 5.89 .
3 Cr 8c 19 N 8c 4.30 .
3 Cr 8c 20 N 8c 4.31 .
3 Cr 8c 21 N 8c 1.80 .
3 Cr 8c 22 N 8c 5.85 .
3 Cr 8c 23 N 8c 4.38 .
3 Cr 8c 24 N 8c 5.85 .
4 Cr 8c 5 Cr 8c 6.62 .
4 Cr 8c 6 Cr 8c 5.62 .
4 Cr 8c 7 Cr 8c 3.46 .
4 Cr 8c 8 Cr 8c 5.66 .
4 Cr 8c 9 N 4b 1.73 .
4 Cr 8c 10 N 4b 4.36 .
4 Cr 8c 11 N 4b 1.73 .
4 Cr 8c 12 N 4b 4.41 .
4 Cr 8c 13 N 4a 1.67 .
4 Cr 8c 14 N 4a 4.35 .
4 Cr 8c 15 N 4a 4.32 .
4 Cr 8c 16 N 4a 5.97 .
4 Cr 8c 17 N 8c 5.90 .
4 Cr 8c 18 N 8c 4.33 .
4 Cr 8c 19 N 8c 4.30 .
4 Cr 8c 20 N 8c 1.80 .
4 Cr 8c 21 N 8c 4.31 .
4 Cr 8c 22 N 8c 5.85 .
4 Cr 8c 23 N 8c 5.85 .
4 Cr 8c 24 N 8c 4.38 .
5 Cr 8c 6 Cr 8c 3.46 .
5 Cr 8c 7 Cr 8c 5.64 .
5 Cr 8c 8 Cr 8c 3.46 .
5 Cr 8c 9 N 4b 5.89 .
5 Cr 8c 10 N 4b 4.33 .
5 Cr 8c 11 N 4b 5.85 .
5 Cr 8c 12 N 4b 4.38 .
5 Cr 8c 13 N 4a 5.85 .
5 Cr 8c 14 N 4a 4.30 .
5 Cr 8c 15 N 4a 4.31 .
5 Cr 8c 16 N 4a 1.80 .
5 Cr 8c 17 N 8c 1.73 .
5 Cr 8c 18 N 8c 4.36 .
5 Cr 8c 19 N 8c 4.35 .
5 Cr 8c 20 N 8c 5.97 .
5 Cr 8c 21 N 8c 4.32 .
5 Cr 8c 22 N 8c 1.73 .
5 Cr 8c 23 N 8c 1.67 .
5 Cr 8c 24 N 8c 4.41 .
6 Cr 8c 7 Cr 8c 3.46 .
6 Cr 8c 8 Cr 8c 5.64 .
6 Cr 8c 9 N 4b 4.33 .
6 Cr 8c 10 N 4b 5.89 .
6 Cr 8c 11 N 4b 5.85 .
6 Cr 8c 12 N 4b 5.85 .
6 Cr 8c 13 N 4a 4.38 .
6 Cr 8c 14 N 4a 4.30 .
6 Cr 8c 15 N 4a 1.80 .
6 Cr 8c 16 N 4a 4.31 .
6 Cr 8c 17 N 8c 4.36 .
6 Cr 8c 18 N 8c 1.73 .
6 Cr 8c 19 N 8c 4.35 .
6 Cr 8c 20 N 8c 4.32 .
6 Cr 8c 21 N 8c 5.97 .
6 Cr 8c 22 N 8c 1.73 .
6 Cr 8c 23 N 8c 4.41 .
6 Cr 8c 24 N 8c 1.67 .
7 Cr 8c 8 Cr 8c 3.46 .
7 Cr 8c 9 N 4b 4.33 .
7 Cr 8c 10 N 4b 5.89 .
7 Cr 8c 11 N 4b 4.30 .
7 Cr 8c 12 N 4b 4.31 .
7 Cr 8c 13 N 4a 1.80 .
7 Cr 8c 14 N 4a 5.85 .
7 Cr 8c 15 N 4a 4.38 .
7 Cr 8c 16 N 4a 5.85 .
7 Cr 8c 17 N 8c 4.36 .
7 Cr 8c 18 N 8c 1.73 .
7 Cr 8c 19 N 8c 1.73 .
7 Cr 8c 20 N 8c 1.67 .
7 Cr 8c 21 N 8c 4.41 .
7 Cr 8c 22 N 8c 4.35 .
7 Cr 8c 23 N 8c 5.97 .
7 Cr 8c 24 N 8c 4.32 .
8 Cr 8c 9 N 4b 5.89 .
8 Cr 8c 10 N 4b 4.33 .
8 Cr 8c 11 N 4b 4.30 .
8 Cr 8c 12 N 4b 1.80 .
8 Cr 8c 13 N 4a 4.31 .
8 Cr 8c 14 N 4a 5.85 .
8 Cr 8c 15 N 4a 5.85 .
8 Cr 8c 16 N 4a 4.38 .
8 Cr 8c 17 N 8c 1.73 .
8 Cr 8c 18 N 8c 4.36 .
8 Cr 8c 19 N 8c 1.73 .
8 Cr 8c 20 N 8c 4.41 .
8 Cr 8c 21 N 8c 1.67 .
8 Cr 8c 22 N 8c 4.35 .
8 Cr 8c 23 N 8c 4.32 .
8 Cr 8c 24 N 8c 5.97 .
9 N 4b 10 N 4b 5.66 .
9 N 4b 11 N 4b 2.83 .
9 N 4b 12 N 4b 4.97 .
9 N 4b 13 N 4a 2.77 .
9 N 4b 14 N 4a 2.83 .
9 N 4b 15 N 4a 2.77 .
9 N 4b 16 N 4a 4.97 .
9 N 4b 17 N 8c 5.66 .
9 N 4b 18 N 8c 5.63 .
9 N 4b 19 N 8c 4.82 .
9 N 4b 20 N 8c 2.86 .
9 N 4b 21 N 8c 4.85 .
9 N 4b 22 N 8c 4.82 .
9 N 4b 23 N 8c 4.85 .
9 N 4b 24 N 8c 2.86 .
10 N 4b 11 N 4b 2.83 .
10 N 4b 12 N 4b 2.77 .
10 N 4b 13 N 4a 4.97 .
10 N 4b 14 N 4a 2.83 .
10 N 4b 15 N 4a 4.97 .
10 N 4b 16 N 4a 2.77 .
10 N 4b 17 N 8c 5.63 .
10 N 4b 18 N 8c 5.66 .
10 N 4b 19 N 8c 4.82 .
10 N 4b 20 N 8c 4.85 .
10 N 4b 21 N 8c 2.86 .
10 N 4b 22 N 8c 4.82 .
10 N 4b 23 N 8c 2.86 .
10 N 4b 24 N 8c 4.85 .
11 N 4b 12 N 4b 2.82 .
11 N 4b 13 N 4a 2.82 .
11 N 4b 14 N 4a 4.60 .
11 N 4b 15 N 4a 5.42 .
11 N 4b 16 N 4a 5.42 .
11 N 4b 17 N 8c 4.82 .
11 N 4b 18 N 8c 4.82 .
11 N 4b 19 N 8c 5.66 .
11 N 4b 20 N 8c 2.86 .
11 N 4b 21 N 8c 2.86 .
11 N 4b 22 N 8c 7.21 .
11 N 4b 23 N 8c 5.33 .
11 N 4b 24 N 8c 5.33 .
12 N 4b 13 N 4a 4.72 .
12 N 4b 14 N 4a 5.42 .
12 N 4b 15 N 4a 7.09 .
12 N 4b 16 N 4a 5.25 .
12 N 4b 17 N 8c 2.86 .
12 N 4b 18 N 8c 4.85 .
12 N 4b 19 N 8c 2.86 .
12 N 4b 20 N 8c 5.66 .
12 N 4b 21 N 8c 2.84 .
12 N 4b 22 N 8c 5.33 .
12 N 4b 23 N 8c 4.60 .
12 N 4b 24 N 8c 6.69 .
13 N 4a 14 N 4a 5.42 .
13 N 4a 15 N 4a 5.25 .
13 N 4a 16 N 4a 7.09 .
13 N 4a 17 N 8c 4.85 .
13 N 4a 18 N 8c 2.86 .
13 N 4a 19 N 8c 2.86 .
13 N 4a 20 N 8c 2.84 .
13 N 4a 21 N 8c 5.66 .
13 N 4a 22 N 8c 5.33 .
13 N 4a 23 N 8c 6.69 .
13 N 4a 24 N 8c 4.60 .
14 N 4a 15 N 4a 2.82 .
14 N 4a 16 N 4a 2.82 .
14 N 4a 17 N 8c 4.82 .
14 N 4a 18 N 8c 4.82 .
14 N 4a 19 N 8c 7.21 .
14 N 4a 20 N 8c 5.33 .
14 N 4a 21 N 8c 5.33 .
14 N 4a 22 N 8c 5.66 .
14 N 4a 23 N 8c 2.86 .
14 N 4a 24 N 8c 2.86 .
15 N 4a 16 N 4a 4.72 .
15 N 4a 17 N 8c 4.85 .
15 N 4a 18 N 8c 2.86 .
15 N 4a 19 N 8c 5.33 .
15 N 4a 20 N 8c 4.60 .
15 N 4a 21 N 8c 6.69 .
15 N 4a 22 N 8c 2.86 .
15 N 4a 23 N 8c 5.66 .
15 N 4a 24 N 8c 2.84 .
16 N 4a 17 N 8c 2.86 .
16 N 4a 18 N 8c 4.85 .
16 N 4a 19 N 8c 5.33 .
16 N 4a 20 N 8c 6.69 .
16 N 4a 21 N 8c 4.60 .
16 N 4a 22 N 8c 2.86 .
16 N 4a 23 N 8c 2.84 .
16 N 4a 24 N 8c 5.66 .
17 N 8c 18 N 8c 5.66 .
17 N 8c 19 N 8c 2.83 .
17 N 8c 20 N 8c 4.97 .
17 N 8c 21 N 8c 2.77 .
17 N 8c 22 N 8c 2.83 .
17 N 8c 23 N 8c 2.77 .
17 N 8c 24 N 8c 4.97 .
18 N 8c 19 N 8c 2.83 .
18 N 8c 20 N 8c 2.77 .
18 N 8c 21 N 8c 4.97 .
18 N 8c 22 N 8c 2.83 .
18 N 8c 23 N 8c 4.97 .
18 N 8c 24 N 8c 2.77 .
19 N 8c 20 N 8c 2.82 .
19 N 8c 21 N 8c 2.82 .
19 N 8c 22 N 8c 4.60 .
19 N 8c 23 N 8c 5.42 .
19 N 8c 24 N 8c 5.42 .
20 N 8c 21 N 8c 4.72 .
20 N 8c 22 N 8c 5.42 .
20 N 8c 23 N 8c 7.09 .
20 N 8c 24 N 8c 5.25 .
21 N 8c 22 N 8c 5.42 .
21 N 8c 23 N 8c 5.25 .
21 N 8c 24 N 8c 7.09 .
22 N 8c 23 N 8c 2.82 .
22 N 8c 24 N 8c 2.82 .
23 N 8c 24 N 8c 4.72 .
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-1097738
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