Material:

CrN2

ID:

MMD-3585

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

24

Hermann-Mauguin

I2_12_12_1

Hall

I 2b 2c

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

5

Structure search

MP

Lattice parameters:

a (Å)

4.3902

b (Å)

4.7568

c (Å)

16.6679

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

348.087

Density (g/cm3)

3.053

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

263.4 meV/atom

Formation energy above hull

617.2 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 0.500000 0.750000 0.189286 0.00 . .
2 Cr 4c 0.500000 0.250000 0.310714 0.00 . .
3 Cr 4c 0.000000 0.250000 0.438667 0.00 . .
4 Cr 4c 0.000000 0.750000 0.061333 0.00 . .
5 Cr 4c 0.000000 0.250000 0.689286 -0.00 . .
6 Cr 4c 0.000000 0.750000 0.810714 -0.00 . .
7 Cr 4c 0.500000 0.750000 0.938667 0.00 . .
8 Cr 4c 0.500000 0.250000 0.561333 -0.00 . .
9 N 8d 0.753620 0.424433 0.374227 -0.00 . .
10 N 8d 0.246380 0.075567 0.374227 -0.00 . .
11 N 8d 0.246380 0.924433 0.125773 -0.00 . .
12 N 8d 0.753620 0.575567 0.125773 -0.00 . .
13 N 8d 0.672589 0.000000 0.250000 0.00 . .
14 N 8d 0.327411 0.500000 0.250000 0.00 . .
15 N 8d 0.750000 0.942576 0.000000 -0.00 . .
16 N 8d 0.250000 0.557424 0.000000 -0.00 . .
17 N 4a 0.253620 0.924433 0.874227 -0.00 . .
18 N 4a 0.746380 0.575567 0.874227 -0.00 . .
19 N 4a 0.746380 0.424433 0.625773 0.00 . .
20 N 4a 0.253620 0.075567 0.625773 0.00 . .
21 N 4b 0.172589 0.500000 0.750000 0.00 . .
22 N 4b 0.827411 0.000000 0.750000 0.00 . .
23 N 4b 0.250000 0.442576 0.500000 -0.00 . .
24 N 4b 0.750000 0.057424 0.500000 -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 3.12 .
1 Cr 4c 3 Cr 4c 5.27 .
1 Cr 4c 4 Cr 4c 3.06 .
1 Cr 4c 5 Cr 4c 8.94 .
1 Cr 4c 6 Cr 4c 6.68 .
1 Cr 4c 7 Cr 4c 4.18 .
1 Cr 4c 8 Cr 4c 6.64 .
1 Cr 4c 9 N 8d 3.62 .
1 Cr 4c 10 N 8d 3.62 .
1 Cr 4c 11 N 8d 1.75 .
1 Cr 4c 12 N 8d 1.75 .
1 Cr 4c 13 N 8d 1.74 .
1 Cr 4c 14 N 8d 1.74 .
1 Cr 4c 15 N 8d 3.46 .
1 Cr 4c 16 N 8d 3.46 .
1 Cr 4c 17 N 4a 5.43 .
1 Cr 4c 18 N 4a 5.43 .
1 Cr 4c 19 N 4a 7.52 .
1 Cr 4c 20 N 4a 7.52 .
1 Cr 4c 21 N 4b 7.56 .
1 Cr 4c 22 N 4b 7.56 .
1 Cr 4c 23 N 4b 5.49 .
1 Cr 4c 24 N 4b 5.49 .
2 Cr 4c 3 Cr 4c 3.06 .
2 Cr 4c 4 Cr 4c 5.27 .
2 Cr 4c 5 Cr 4c 6.68 .
2 Cr 4c 6 Cr 4c 8.94 .
2 Cr 4c 7 Cr 4c 6.64 .
2 Cr 4c 8 Cr 4c 4.18 .
2 Cr 4c 9 N 8d 1.75 .
2 Cr 4c 10 N 8d 1.75 .
2 Cr 4c 11 N 8d 3.62 .
2 Cr 4c 12 N 8d 3.62 .
2 Cr 4c 13 N 8d 1.74 .
2 Cr 4c 14 N 8d 1.74 .
2 Cr 4c 15 N 8d 5.49 .
2 Cr 4c 16 N 8d 5.49 .
2 Cr 4c 17 N 4a 7.52 .
2 Cr 4c 18 N 4a 7.52 .
2 Cr 4c 19 N 4a 5.43 .
2 Cr 4c 20 N 4a 5.43 .
2 Cr 4c 21 N 4b 7.56 .
2 Cr 4c 22 N 4b 7.56 .
2 Cr 4c 23 N 4b 3.46 .
2 Cr 4c 24 N 4b 3.46 .
3 Cr 4c 4 Cr 4c 6.72 .
3 Cr 4c 5 Cr 4c 4.18 .
3 Cr 4c 6 Cr 4c 6.64 .
3 Cr 4c 7 Cr 4c 8.94 .
3 Cr 4c 8 Cr 4c 3.00 .
3 Cr 4c 9 N 8d 1.74 .
3 Cr 4c 10 N 8d 1.74 .
3 Cr 4c 11 N 8d 5.55 .
3 Cr 4c 12 N 8d 5.55 .
3 Cr 4c 13 N 8d 3.66 .
3 Cr 4c 14 N 8d 3.66 .
3 Cr 4c 15 N 8d 7.54 .
3 Cr 4c 16 N 8d 7.54 .
3 Cr 4c 17 N 4a 7.51 .
3 Cr 4c 18 N 4a 7.51 .
3 Cr 4c 19 N 4a 3.41 .
3 Cr 4c 20 N 4a 3.41 .
3 Cr 4c 21 N 4b 5.38 .
3 Cr 4c 22 N 4b 5.38 .
3 Cr 4c 23 N 4b 1.76 .
3 Cr 4c 24 N 4b 1.76 .
4 Cr 4c 5 Cr 4c 6.64 .
4 Cr 4c 6 Cr 4c 4.18 .
4 Cr 4c 7 Cr 4c 3.00 .
4 Cr 4c 8 Cr 4c 8.94 .
4 Cr 4c 9 N 8d 5.55 .
4 Cr 4c 10 N 8d 5.55 .
4 Cr 4c 11 N 8d 1.74 .
4 Cr 4c 12 N 8d 1.74 .
4 Cr 4c 13 N 8d 3.66 .
4 Cr 4c 14 N 8d 3.66 .
4 Cr 4c 15 N 8d 1.76 .
4 Cr 4c 16 N 8d 1.76 .
4 Cr 4c 17 N 4a 3.41 .
4 Cr 4c 18 N 4a 3.41 .
4 Cr 4c 19 N 4a 7.51 .
4 Cr 4c 20 N 4a 7.51 .
4 Cr 4c 21 N 4b 5.38 .
4 Cr 4c 22 N 4b 5.38 .
4 Cr 4c 23 N 4b 7.54 .
4 Cr 4c 24 N 4b 7.54 .
5 Cr 4c 6 Cr 4c 3.12 .
5 Cr 4c 7 Cr 4c 5.27 .
5 Cr 4c 8 Cr 4c 3.06 .
5 Cr 4c 9 N 8d 5.43 .
5 Cr 4c 10 N 8d 5.43 .
5 Cr 4c 11 N 8d 7.52 .
5 Cr 4c 12 N 8d 7.52 .
5 Cr 4c 13 N 8d 7.56 .
5 Cr 4c 14 N 8d 7.56 .
5 Cr 4c 15 N 8d 5.49 .
5 Cr 4c 16 N 8d 5.49 .
5 Cr 4c 17 N 4a 3.62 .
5 Cr 4c 18 N 4a 3.62 .
5 Cr 4c 19 N 4a 1.75 .
5 Cr 4c 20 N 4a 1.75 .
5 Cr 4c 21 N 4b 1.74 .
5 Cr 4c 22 N 4b 1.74 .
5 Cr 4c 23 N 4b 3.46 .
5 Cr 4c 24 N 4b 3.46 .
6 Cr 4c 7 Cr 4c 3.06 .
6 Cr 4c 8 Cr 4c 5.27 .
6 Cr 4c 9 N 8d 7.52 .
6 Cr 4c 10 N 8d 7.52 .
6 Cr 4c 11 N 8d 5.43 .
6 Cr 4c 12 N 8d 5.43 .
6 Cr 4c 13 N 8d 7.56 .
6 Cr 4c 14 N 8d 7.56 .
6 Cr 4c 15 N 8d 3.46 .
6 Cr 4c 16 N 8d 3.46 .
6 Cr 4c 17 N 4a 1.75 .
6 Cr 4c 18 N 4a 1.75 .
6 Cr 4c 19 N 4a 3.62 .
6 Cr 4c 20 N 4a 3.62 .
6 Cr 4c 21 N 4b 1.74 .
6 Cr 4c 22 N 4b 1.74 .
6 Cr 4c 23 N 4b 5.49 .
6 Cr 4c 24 N 4b 5.49 .
7 Cr 4c 8 Cr 4c 6.72 .
7 Cr 4c 9 N 8d 7.51 .
7 Cr 4c 10 N 8d 7.51 .
7 Cr 4c 11 N 8d 3.41 .
7 Cr 4c 12 N 8d 3.41 .
7 Cr 4c 13 N 8d 5.38 .
7 Cr 4c 14 N 8d 5.38 .
7 Cr 4c 15 N 8d 1.76 .
7 Cr 4c 16 N 8d 1.76 .
7 Cr 4c 17 N 4a 1.74 .
7 Cr 4c 18 N 4a 1.74 .
7 Cr 4c 19 N 4a 5.55 .
7 Cr 4c 20 N 4a 5.55 .
7 Cr 4c 21 N 4b 3.66 .
7 Cr 4c 22 N 4b 3.66 .
7 Cr 4c 23 N 4b 7.54 .
7 Cr 4c 24 N 4b 7.54 .
8 Cr 4c 9 N 8d 3.41 .
8 Cr 4c 10 N 8d 3.41 .
8 Cr 4c 11 N 8d 7.51 .
8 Cr 4c 12 N 8d 7.51 .
8 Cr 4c 13 N 8d 5.38 .
8 Cr 4c 14 N 8d 5.38 .
8 Cr 4c 15 N 8d 7.54 .
8 Cr 4c 16 N 8d 7.54 .
8 Cr 4c 17 N 4a 5.55 .
8 Cr 4c 18 N 4a 5.55 .
8 Cr 4c 19 N 4a 1.74 .
8 Cr 4c 20 N 4a 1.74 .
8 Cr 4c 21 N 4b 3.66 .
8 Cr 4c 22 N 4b 3.66 .
8 Cr 4c 23 N 4b 1.76 .
8 Cr 4c 24 N 4b 1.76 .
9 N 8d 10 N 8d 2.73 .
9 N 8d 11 N 8d 5.24 .
9 N 8d 12 N 8d 4.20 .
9 N 8d 13 N 8d 2.91 .
9 N 8d 14 N 8d 2.81 .
9 N 8d 15 N 8d 6.65 .
9 N 8d 16 N 8d 6.64 .
9 N 8d 17 N 4a 8.94 .
9 N 8d 18 N 4a 8.36 .
9 N 8d 19 N 4a 4.19 .
9 N 8d 20 N 4a 5.02 .
9 N 8d 21 N 4b 6.54 .
9 N 8d 22 N 4b 6.59 .
9 N 8d 23 N 4b 3.03 .
9 N 8d 24 N 4b 2.73 .
10 N 8d 11 N 8d 4.20 .
10 N 8d 12 N 8d 5.24 .
10 N 8d 13 N 8d 2.81 .
10 N 8d 14 N 8d 2.91 .
10 N 8d 15 N 8d 6.64 .
10 N 8d 16 N 8d 6.65 .
10 N 8d 17 N 4a 8.36 .
10 N 8d 18 N 4a 8.94 .
10 N 8d 19 N 4a 5.02 .
10 N 8d 20 N 4a 4.19 .
10 N 8d 21 N 4b 6.59 .
10 N 8d 22 N 4b 6.54 .
10 N 8d 23 N 4b 2.73 .
10 N 8d 24 N 4b 3.03 .
11 N 8d 12 N 8d 2.73 .
11 N 8d 13 N 8d 2.81 .
11 N 8d 14 N 8d 2.91 .
11 N 8d 15 N 8d 3.03 .
11 N 8d 16 N 8d 2.73 .
11 N 8d 17 N 4a 4.19 .
11 N 8d 18 N 4a 5.02 .
11 N 8d 19 N 4a 8.94 .
11 N 8d 20 N 4a 8.36 .
11 N 8d 21 N 4b 6.59 .
11 N 8d 22 N 4b 6.54 .
11 N 8d 23 N 4b 6.65 .
11 N 8d 24 N 4b 6.64 .
12 N 8d 13 N 8d 2.91 .
12 N 8d 14 N 8d 2.81 .
12 N 8d 15 N 8d 2.73 .
12 N 8d 16 N 8d 3.03 .
12 N 8d 17 N 4a 5.02 .
12 N 8d 18 N 4a 4.19 .
12 N 8d 19 N 4a 8.36 .
12 N 8d 20 N 4a 8.94 .
12 N 8d 21 N 4b 6.54 .
12 N 8d 22 N 4b 6.59 .
12 N 8d 23 N 4b 6.64 .
12 N 8d 24 N 4b 6.65 .
13 N 8d 14 N 8d 2.82 .
13 N 8d 15 N 8d 4.19 .
13 N 8d 16 N 8d 5.02 .
13 N 8d 17 N 4a 6.54 .
13 N 8d 18 N 4a 6.59 .
13 N 8d 19 N 4a 6.59 .
13 N 8d 20 N 4a 6.54 .
13 N 8d 21 N 4b 8.94 .
13 N 8d 22 N 4b 8.36 .
13 N 8d 23 N 4b 5.02 .
13 N 8d 24 N 4b 4.19 .
14 N 8d 15 N 8d 5.02 .
14 N 8d 16 N 8d 4.19 .
14 N 8d 17 N 4a 6.59 .
14 N 8d 18 N 4a 6.54 .
14 N 8d 19 N 4a 6.54 .
14 N 8d 20 N 4a 6.59 .
14 N 8d 21 N 4b 8.36 .
14 N 8d 22 N 4b 8.94 .
14 N 8d 23 N 4b 4.19 .
14 N 8d 24 N 4b 5.02 .
15 N 8d 16 N 8d 2.86 .
15 N 8d 17 N 4a 3.03 .
15 N 8d 18 N 4a 2.73 .
15 N 8d 19 N 4a 6.65 .
15 N 8d 20 N 4a 6.64 .
15 N 8d 21 N 4b 5.02 .
15 N 8d 22 N 4b 4.19 .
15 N 8d 23 N 4b 8.94 .
15 N 8d 24 N 4b 8.35 .
16 N 8d 17 N 4a 2.73 .
16 N 8d 18 N 4a 3.03 .
16 N 8d 19 N 4a 6.64 .
16 N 8d 20 N 4a 6.65 .
16 N 8d 21 N 4b 4.19 .
16 N 8d 22 N 4b 5.02 .
16 N 8d 23 N 4b 8.35 .
16 N 8d 24 N 4b 8.94 .
17 N 4a 18 N 4a 2.73 .
17 N 4a 19 N 4a 5.24 .
17 N 4a 20 N 4a 4.20 .
17 N 4a 21 N 4b 2.91 .
17 N 4a 22 N 4b 2.81 .
17 N 4a 23 N 4b 6.65 .
17 N 4a 24 N 4b 6.64 .
18 N 4a 19 N 4a 4.20 .
18 N 4a 20 N 4a 5.24 .
18 N 4a 21 N 4b 2.81 .
18 N 4a 22 N 4b 2.91 .
18 N 4a 23 N 4b 6.64 .
18 N 4a 24 N 4b 6.65 .
19 N 4a 20 N 4a 2.73 .
19 N 4a 21 N 4b 2.81 .
19 N 4a 22 N 4b 2.91 .
19 N 4a 23 N 4b 3.03 .
19 N 4a 24 N 4b 2.73 .
20 N 4a 21 N 4b 2.91 .
20 N 4a 22 N 4b 2.81 .
20 N 4a 23 N 4b 2.73 .
20 N 4a 24 N 4b 3.03 .
21 N 4b 22 N 4b 2.82 .
21 N 4b 23 N 4b 4.19 .
21 N 4b 24 N 4b 5.02 .
22 N 4b 23 N 4b 5.02 .
22 N 4b 24 N 4b 4.19 .
23 N 4b 24 N 4b 2.86 .
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-1014910
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