Material:

CrN2

ID:

MMD-3596

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

46

Hermann-Mauguin

Ima2

Hall

I 2 -2a

Point group

mm2

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)

10.9375

b (Å)

9.1768

c (Å)

5.5941

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

561.484

Density (g/cm3)

1.893

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

100.1 meV/atom

Formation energy above hull

453.8 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 0.999185 0.854446 0.901087 0.00 . .
2 Cr 8c 0.999185 0.145554 0.098913 0.00 . .
3 Cr 8c 0.499185 0.354446 0.098913 -0.00 . .
4 Cr 8c 0.499185 0.645554 0.901087 -0.00 . .
5 Cr 8c 0.499185 0.354446 0.401087 -0.00 . .
6 Cr 8c 0.499185 0.645554 0.598913 -0.00 . .
7 Cr 8c 0.999185 0.854446 0.598913 0.00 . .
8 Cr 8c 0.999185 0.145554 0.401087 0.00 . .
9 N 8c 0.766559 0.734086 0.925255 -0.00 . .
10 N 8c 0.766559 0.265914 0.074745 -0.00 . .
11 N 8c 0.266559 0.234086 0.074745 -0.00 . .
12 N 8c 0.266559 0.765914 0.925255 -0.00 . .
13 N 8c 0.488676 0.408848 0.250000 0.00 . .
14 N 8c 0.488676 0.591152 0.750000 0.00 . .
15 N 8c 0.974416 0.000000 0.000000 -0.00 . .
16 N 8c 0.474416 0.500000 0.000000 0.00 . .
17 N 4b 0.266559 0.234086 0.425255 -0.00 . .
18 N 4b 0.266559 0.765914 0.574745 -0.00 . .
19 N 4b 0.766559 0.734086 0.574745 -0.00 . .
20 N 4b 0.766559 0.265914 0.425255 -0.00 . .
21 N 4a 0.988676 0.908848 0.750000 0.00 . .
22 N 4a 0.988676 0.091152 0.250000 0.00 . .
23 N 4a 0.474416 0.500000 0.500000 0.00 . .
24 N 4a 0.974416 0.000000 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 8c 2 Cr 8c 2.89 .
1 Cr 8c 3 Cr 8c 7.22 .
1 Cr 8c 4 Cr 8c 5.79 .
1 Cr 8c 5 Cr 8c 7.67 .
1 Cr 8c 6 Cr 8c 6.04 .
1 Cr 8c 7 Cr 8c 1.69 .
1 Cr 8c 8 Cr 8c 3.87 .
1 Cr 8c 9 N 8c 2.78 .
1 Cr 8c 10 N 8c 4.66 .
1 Cr 8c 11 N 8c 4.65 .
1 Cr 8c 12 N 8c 3.04 .
1 Cr 8c 13 N 8c 7.01 .
1 Cr 8c 14 N 8c 5.93 .
1 Cr 8c 15 N 8c 1.47 .
1 Cr 8c 16 N 8c 6.16 .
1 Cr 8c 17 N 4b 5.27 .
1 Cr 8c 18 N 4b 3.54 .
1 Cr 8c 19 N 4b 3.32 .
1 Cr 8c 20 N 4b 5.27 .
1 Cr 8c 21 N 4a 0.99 .
1 Cr 8c 22 N 4a 2.92 .
1 Cr 8c 23 N 4a 6.53 .
1 Cr 8c 24 N 4a 2.63 .
2 Cr 8c 3 Cr 8c 5.79 .
2 Cr 8c 4 Cr 8c 7.22 .
2 Cr 8c 5 Cr 8c 6.04 .
2 Cr 8c 6 Cr 8c 7.67 .
2 Cr 8c 7 Cr 8c 3.87 .
2 Cr 8c 8 Cr 8c 1.69 .
2 Cr 8c 9 N 8c 4.66 .
2 Cr 8c 10 N 8c 2.78 .
2 Cr 8c 11 N 8c 3.04 .
2 Cr 8c 12 N 8c 4.65 .
2 Cr 8c 13 N 8c 5.93 .
2 Cr 8c 14 N 8c 7.01 .
2 Cr 8c 15 N 8c 1.47 .
2 Cr 8c 16 N 8c 6.16 .
2 Cr 8c 17 N 4b 3.54 .
2 Cr 8c 18 N 4b 5.27 .
2 Cr 8c 19 N 4b 5.27 .
2 Cr 8c 20 N 4b 3.32 .
2 Cr 8c 21 N 4a 2.92 .
2 Cr 8c 22 N 4a 0.99 .
2 Cr 8c 23 N 4a 6.53 .
2 Cr 8c 24 N 4a 2.63 .
3 Cr 8c 4 Cr 8c 2.89 .
3 Cr 8c 5 Cr 8c 1.69 .
3 Cr 8c 6 Cr 8c 3.87 .
3 Cr 8c 7 Cr 8c 7.67 .
3 Cr 8c 8 Cr 8c 6.04 .
3 Cr 8c 9 N 8c 4.65 .
3 Cr 8c 10 N 8c 3.04 .
3 Cr 8c 11 N 8c 2.78 .
3 Cr 8c 12 N 8c 4.66 .
3 Cr 8c 13 N 8c 0.99 .
3 Cr 8c 14 N 8c 2.92 .
3 Cr 8c 15 N 8c 6.16 .
3 Cr 8c 16 N 8c 1.47 .
3 Cr 8c 17 N 4b 3.32 .
3 Cr 8c 18 N 4b 5.27 .
3 Cr 8c 19 N 4b 5.27 .
3 Cr 8c 20 N 4b 3.54 .
3 Cr 8c 21 N 4a 7.01 .
3 Cr 8c 22 N 4a 5.93 .
3 Cr 8c 23 N 4a 2.63 .
3 Cr 8c 24 N 4a 6.53 .
4 Cr 8c 5 Cr 8c 3.87 .
4 Cr 8c 6 Cr 8c 1.69 .
4 Cr 8c 7 Cr 8c 6.04 .
4 Cr 8c 8 Cr 8c 7.67 .
4 Cr 8c 9 N 8c 3.04 .
4 Cr 8c 10 N 8c 4.65 .
4 Cr 8c 11 N 8c 4.66 .
4 Cr 8c 12 N 8c 2.78 .
4 Cr 8c 13 N 8c 2.92 .
4 Cr 8c 14 N 8c 0.99 .
4 Cr 8c 15 N 8c 6.16 .
4 Cr 8c 16 N 8c 1.47 .
4 Cr 8c 17 N 4b 5.27 .
4 Cr 8c 18 N 4b 3.32 .
4 Cr 8c 19 N 4b 3.54 .
4 Cr 8c 20 N 4b 5.27 .
4 Cr 8c 21 N 4a 5.93 .
4 Cr 8c 22 N 4a 7.01 .
4 Cr 8c 23 N 4a 2.63 .
4 Cr 8c 24 N 4a 6.53 .
5 Cr 8c 6 Cr 8c 2.89 .
5 Cr 8c 7 Cr 8c 7.22 .
5 Cr 8c 8 Cr 8c 5.79 .
5 Cr 8c 9 N 8c 5.27 .
5 Cr 8c 10 N 8c 3.54 .
5 Cr 8c 11 N 8c 3.32 .
5 Cr 8c 12 N 8c 5.27 .
5 Cr 8c 13 N 8c 0.99 .
5 Cr 8c 14 N 8c 2.92 .
5 Cr 8c 15 N 8c 6.53 .
5 Cr 8c 16 N 8c 2.63 .
5 Cr 8c 17 N 4b 2.78 .
5 Cr 8c 18 N 4b 4.66 .
5 Cr 8c 19 N 4b 4.65 .
5 Cr 8c 20 N 4b 3.04 .
5 Cr 8c 21 N 4a 7.01 .
5 Cr 8c 22 N 4a 5.93 .
5 Cr 8c 23 N 4a 1.47 .
5 Cr 8c 24 N 4a 6.16 .
6 Cr 8c 7 Cr 8c 5.79 .
6 Cr 8c 8 Cr 8c 7.22 .
6 Cr 8c 9 N 8c 3.54 .
6 Cr 8c 10 N 8c 5.27 .
6 Cr 8c 11 N 8c 5.27 .
6 Cr 8c 12 N 8c 3.32 .
6 Cr 8c 13 N 8c 2.92 .
6 Cr 8c 14 N 8c 0.99 .
6 Cr 8c 15 N 8c 6.53 .
6 Cr 8c 16 N 8c 2.63 .
6 Cr 8c 17 N 4b 4.66 .
6 Cr 8c 18 N 4b 2.78 .
6 Cr 8c 19 N 4b 3.04 .
6 Cr 8c 20 N 4b 4.65 .
6 Cr 8c 21 N 4a 5.93 .
6 Cr 8c 22 N 4a 7.01 .
6 Cr 8c 23 N 4a 1.47 .
6 Cr 8c 24 N 4a 6.16 .
7 Cr 8c 8 Cr 8c 2.89 .
7 Cr 8c 9 N 8c 3.32 .
7 Cr 8c 10 N 8c 5.27 .
7 Cr 8c 11 N 8c 5.27 .
7 Cr 8c 12 N 8c 3.54 .
7 Cr 8c 13 N 8c 7.01 .
7 Cr 8c 14 N 8c 5.93 .
7 Cr 8c 15 N 8c 2.63 .
7 Cr 8c 16 N 8c 6.53 .
7 Cr 8c 17 N 4b 4.65 .
7 Cr 8c 18 N 4b 3.04 .
7 Cr 8c 19 N 4b 2.78 .
7 Cr 8c 20 N 4b 4.66 .
7 Cr 8c 21 N 4a 0.99 .
7 Cr 8c 22 N 4a 2.92 .
7 Cr 8c 23 N 4a 6.16 .
7 Cr 8c 24 N 4a 1.47 .
8 Cr 8c 9 N 8c 5.27 .
8 Cr 8c 10 N 8c 3.32 .
8 Cr 8c 11 N 8c 3.54 .
8 Cr 8c 12 N 8c 5.27 .
8 Cr 8c 13 N 8c 5.93 .
8 Cr 8c 14 N 8c 7.01 .
8 Cr 8c 15 N 8c 2.63 .
8 Cr 8c 16 N 8c 6.53 .
8 Cr 8c 17 N 4b 3.04 .
8 Cr 8c 18 N 4b 4.65 .
8 Cr 8c 19 N 4b 4.66 .
8 Cr 8c 20 N 4b 2.78 .
8 Cr 8c 21 N 4a 2.92 .
8 Cr 8c 22 N 4a 0.99 .
8 Cr 8c 23 N 4a 6.16 .
8 Cr 8c 24 N 4a 1.47 .
9 N 8c 10 N 8c 4.38 .
9 N 8c 11 N 8c 7.19 .
9 N 8c 12 N 8c 5.48 .
9 N 8c 13 N 8c 4.63 .
9 N 8c 14 N 8c 3.45 .
9 N 8c 15 N 8c 3.36 .
9 N 8c 16 N 8c 3.87 .
9 N 8c 17 N 4b 7.67 .
9 N 8c 18 N 4b 5.82 .
9 N 8c 19 N 4b 1.96 .
9 N 8c 20 N 4b 5.13 .
9 N 8c 21 N 4a 3.07 .
9 N 8c 22 N 4a 4.47 .
9 N 8c 23 N 4a 4.53 .
9 N 8c 24 N 4a 4.10 .
10 N 8c 11 N 8c 5.48 .
10 N 8c 12 N 8c 7.19 .
10 N 8c 13 N 8c 3.45 .
10 N 8c 14 N 8c 4.63 .
10 N 8c 15 N 8c 3.36 .
10 N 8c 16 N 8c 3.87 .
10 N 8c 17 N 4b 5.82 .
10 N 8c 18 N 4b 7.67 .
10 N 8c 19 N 4b 5.13 .
10 N 8c 20 N 4b 1.96 .
10 N 8c 21 N 4a 4.47 .
10 N 8c 22 N 4a 3.07 .
10 N 8c 23 N 4a 4.53 .
10 N 8c 24 N 4a 4.10 .
11 N 8c 12 N 8c 4.38 .
11 N 8c 13 N 8c 3.07 .
11 N 8c 14 N 8c 4.47 .
11 N 8c 15 N 8c 3.87 .
11 N 8c 16 N 8c 3.36 .
11 N 8c 17 N 4b 1.96 .
11 N 8c 18 N 4b 5.13 .
11 N 8c 19 N 4b 7.67 .
11 N 8c 20 N 4b 5.82 .
11 N 8c 21 N 4a 4.63 .
11 N 8c 22 N 4a 3.45 .
11 N 8c 23 N 4a 4.10 .
11 N 8c 24 N 4a 4.53 .
12 N 8c 13 N 8c 4.47 .
12 N 8c 14 N 8c 3.07 .
12 N 8c 15 N 8c 3.87 .
12 N 8c 16 N 8c 3.36 .
12 N 8c 17 N 4b 5.13 .
12 N 8c 18 N 4b 1.96 .
12 N 8c 19 N 4b 5.82 .
12 N 8c 20 N 4b 7.67 .
12 N 8c 21 N 4a 3.45 .
12 N 8c 22 N 4a 4.63 .
12 N 8c 23 N 4a 4.10 .
12 N 8c 24 N 4a 4.53 .
13 N 8c 14 N 8c 3.26 .
13 N 8c 15 N 8c 6.65 .
13 N 8c 16 N 8c 1.64 .
13 N 8c 17 N 4b 3.07 .
13 N 8c 18 N 4b 4.47 .
13 N 8c 19 N 4b 4.63 .
13 N 8c 20 N 4b 3.45 .
13 N 8c 21 N 4a 7.67 .
13 N 8c 22 N 4a 6.20 .
13 N 8c 23 N 4a 1.64 .
13 N 8c 24 N 4a 6.65 .
14 N 8c 15 N 8c 6.65 .
14 N 8c 16 N 8c 1.64 .
14 N 8c 17 N 4b 4.47 .
14 N 8c 18 N 4b 3.07 .
14 N 8c 19 N 4b 3.45 .
14 N 8c 20 N 4b 4.63 .
14 N 8c 21 N 4a 6.20 .
14 N 8c 22 N 4a 7.67 .
14 N 8c 23 N 4a 1.64 .
14 N 8c 24 N 4a 6.65 .
15 N 8c 16 N 8c 7.14 .
15 N 8c 17 N 4b 4.53 .
15 N 8c 18 N 4b 4.53 .
15 N 8c 19 N 4b 4.10 .
15 N 8c 20 N 4b 4.10 .
15 N 8c 21 N 4a 1.64 .
15 N 8c 22 N 4a 1.64 .
15 N 8c 23 N 4a 7.67 .
15 N 8c 24 N 4a 2.80 .
16 N 8c 17 N 4b 4.10 .
16 N 8c 18 N 4b 4.10 .
16 N 8c 19 N 4b 4.53 .
16 N 8c 20 N 4b 4.53 .
16 N 8c 21 N 4a 6.65 .
16 N 8c 22 N 4a 6.65 .
16 N 8c 23 N 4a 2.80 .
16 N 8c 24 N 4a 7.67 .
17 N 4b 18 N 4b 4.38 .
17 N 4b 19 N 4b 7.19 .
17 N 4b 20 N 4b 5.48 .
17 N 4b 21 N 4a 4.63 .
17 N 4b 22 N 4a 3.45 .
17 N 4b 23 N 4a 3.36 .
17 N 4b 24 N 4a 3.87 .
18 N 4b 19 N 4b 5.48 .
18 N 4b 20 N 4b 7.19 .
18 N 4b 21 N 4a 3.45 .
18 N 4b 22 N 4a 4.63 .
18 N 4b 23 N 4a 3.36 .
18 N 4b 24 N 4a 3.87 .
19 N 4b 20 N 4b 4.38 .
19 N 4b 21 N 4a 3.07 .
19 N 4b 22 N 4a 4.47 .
19 N 4b 23 N 4a 3.87 .
19 N 4b 24 N 4a 3.36 .
20 N 4b 21 N 4a 4.47 .
20 N 4b 22 N 4a 3.07 .
20 N 4b 23 N 4a 3.87 .
20 N 4b 24 N 4a 3.36 .
21 N 4a 22 N 4a 3.26 .
21 N 4a 23 N 4a 6.65 .
21 N 4a 24 N 4a 1.64 .
22 N 4a 23 N 4a 6.65 .
22 N 4a 24 N 4a 1.64 .
23 N 4a 24 N 4a 7.14 .
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-1016058
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