Material:

CrN2

ID:

MMD-3624

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

15

Hermann-Mauguin

C2/c

Hall

-C 2yc

Point group

2/m

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)

9.6877

b (Å)

5.1618

c (Å)

9.4583

α (deg.)

90.000

β (deg.)

115.368

γ (deg.)

90.000

Volume (Å3)

427.361

Density (g/cm3)

2.487

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

128.3 meV/atom

Formation energy above hull

482.1 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 8f 0.312963 0.370317 0.687401 0.00 . .
2 Cr 8f 0.187037 0.870317 0.812599 -0.00 . .
3 Cr 8f 0.687037 0.629683 0.312599 0.00 . .
4 Cr 8f 0.812963 0.129683 0.187401 -0.00 . .
5 Cr 8f 0.812963 0.870317 0.687401 0.00 . .
6 Cr 8f 0.687037 0.370317 0.812599 0.00 . .
7 Cr 8f 0.187037 0.129683 0.312599 0.00 . .
8 Cr 8f 0.312963 0.629683 0.187401 0.00 . .
9 N 4d 0.250000 0.750000 -0.000000 -0.00 . .
10 N 4d 0.750000 0.750000 0.500000 -0.00 . .
11 N 4d 0.697125 0.875181 0.196018 0.00 . .
12 N 4d 0.802875 0.375181 0.303982 0.00 . .
13 N 8f 0.302875 0.124819 0.803982 0.00 . .
14 N 8f 0.197125 0.624819 0.696018 0.00 . .
15 N 8f 0.000000 0.972765 0.750000 -0.00 . .
16 N 8f 0.000000 0.027235 0.250000 -0.00 . .
17 N 8f 0.750000 0.250000 -0.000000 -0.00 . .
18 N 8f 0.250000 0.250000 0.500000 -0.00 . .
19 N 8f 0.197125 0.375181 0.196018 0.00 . .
20 N 8f 0.302875 0.875181 0.303982 0.00 . .
21 N 4e 0.802875 0.624819 0.803982 0.00 . .
22 N 4e 0.697125 0.124819 0.696018 0.00 . .
23 N 4e 0.500000 0.472765 0.750000 -0.00 . .
24 N 4e 0.500000 0.527235 0.250000 -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 8f 2 Cr 8f 3.28 .
1 Cr 8f 3 Cr 8f 5.62 .
1 Cr 8f 4 Cr 8f 5.27 .
1 Cr 8f 5 Cr 8f 5.49 .
1 Cr 8f 6 Cr 8f 3.30 .
1 Cr 8f 7 Cr 8f 3.45 .
1 Cr 8f 8 Cr 8f 4.92 .
1 Cr 8f 9 N 4d 3.81 .
1 Cr 8f 10 N 4d 5.33 .
1 Cr 8f 11 N 4d 5.31 .
1 Cr 8f 12 N 4d 4.71 .
1 Cr 8f 13 N 8f 1.71 .
1 Cr 8f 14 N 8f 1.75 .
1 Cr 8f 15 N 8f 3.91 .
1 Cr 8f 16 N 8f 4.32 .
1 Cr 8f 17 N 8f 4.04 .
1 Cr 8f 18 N 8f 1.72 .
1 Cr 8f 19 N 8f 4.29 .
1 Cr 8f 20 N 8f 4.40 .
1 Cr 8f 21 N 4e 4.58 .
1 Cr 8f 22 N 4e 3.90 .
1 Cr 8f 23 N 4e 1.73 .
1 Cr 8f 24 N 4e 4.90 .
2 Cr 8f 3 Cr 8f 5.27 .
2 Cr 8f 4 Cr 8f 5.62 .
2 Cr 8f 5 Cr 8f 3.30 .
2 Cr 8f 6 Cr 8f 5.49 .
2 Cr 8f 7 Cr 8f 4.92 .
2 Cr 8f 8 Cr 8f 3.45 .
2 Cr 8f 9 N 4d 1.72 .
2 Cr 8f 10 N 4d 4.04 .
2 Cr 8f 11 N 4d 4.71 .
2 Cr 8f 12 N 4d 5.31 .
2 Cr 8f 13 N 8f 1.75 .
2 Cr 8f 14 N 8f 1.71 .
2 Cr 8f 15 N 8f 1.73 .
2 Cr 8f 16 N 8f 4.90 .
2 Cr 8f 17 N 8f 5.33 .
2 Cr 8f 18 N 8f 3.81 .
2 Cr 8f 19 N 8f 4.40 .
2 Cr 8f 20 N 8f 4.29 .
2 Cr 8f 21 N 4e 3.90 .
2 Cr 8f 22 N 4e 4.58 .
2 Cr 8f 23 N 4e 3.91 .
2 Cr 8f 24 N 4e 4.32 .
3 Cr 8f 4 Cr 8f 3.28 .
3 Cr 8f 5 Cr 8f 3.45 .
3 Cr 8f 6 Cr 8f 4.92 .
3 Cr 8f 7 Cr 8f 5.49 .
3 Cr 8f 8 Cr 8f 3.30 .
3 Cr 8f 9 N 4d 4.04 .
3 Cr 8f 10 N 4d 1.72 .
3 Cr 8f 11 N 4d 1.71 .
3 Cr 8f 12 N 4d 1.75 .
3 Cr 8f 13 N 8f 5.31 .
3 Cr 8f 14 N 8f 4.71 .
3 Cr 8f 15 N 8f 4.32 .
3 Cr 8f 16 N 8f 3.91 .
3 Cr 8f 17 N 8f 3.81 .
3 Cr 8f 18 N 8f 5.33 .
3 Cr 8f 19 N 8f 4.58 .
3 Cr 8f 20 N 8f 3.90 .
3 Cr 8f 21 N 4e 4.29 .
3 Cr 8f 22 N 4e 4.40 .
3 Cr 8f 23 N 4e 4.90 .
3 Cr 8f 24 N 4e 1.73 .
4 Cr 8f 5 Cr 8f 4.92 .
4 Cr 8f 6 Cr 8f 3.45 .
4 Cr 8f 7 Cr 8f 3.30 .
4 Cr 8f 8 Cr 8f 5.49 .
4 Cr 8f 9 N 4d 5.33 .
4 Cr 8f 10 N 4d 3.81 .
4 Cr 8f 11 N 4d 1.75 .
4 Cr 8f 12 N 4d 1.71 .
4 Cr 8f 13 N 8f 4.71 .
4 Cr 8f 14 N 8f 5.31 .
4 Cr 8f 15 N 8f 4.90 .
4 Cr 8f 16 N 8f 1.73 .
4 Cr 8f 17 N 8f 1.72 .
4 Cr 8f 18 N 8f 4.04 .
4 Cr 8f 19 N 8f 3.90 .
4 Cr 8f 20 N 8f 4.58 .
4 Cr 8f 21 N 4e 4.40 .
4 Cr 8f 22 N 4e 4.29 .
4 Cr 8f 23 N 4e 4.32 .
4 Cr 8f 24 N 4e 3.91 .
5 Cr 8f 6 Cr 8f 3.28 .
5 Cr 8f 7 Cr 8f 5.62 .
5 Cr 8f 8 Cr 8f 5.27 .
5 Cr 8f 9 N 4d 4.04 .
5 Cr 8f 10 N 4d 1.72 .
5 Cr 8f 11 N 4d 4.29 .
5 Cr 8f 12 N 4d 4.40 .
5 Cr 8f 13 N 8f 4.58 .
5 Cr 8f 14 N 8f 3.90 .
5 Cr 8f 15 N 8f 1.73 .
5 Cr 8f 16 N 8f 4.90 .
5 Cr 8f 17 N 8f 3.81 .
5 Cr 8f 18 N 8f 5.33 .
5 Cr 8f 19 N 8f 5.31 .
5 Cr 8f 20 N 8f 4.71 .
5 Cr 8f 21 N 4e 1.71 .
5 Cr 8f 22 N 4e 1.75 .
5 Cr 8f 23 N 4e 3.91 .
5 Cr 8f 24 N 4e 4.32 .
6 Cr 8f 7 Cr 8f 5.27 .
6 Cr 8f 8 Cr 8f 5.62 .
6 Cr 8f 9 N 4d 5.33 .
6 Cr 8f 10 N 4d 3.81 .
6 Cr 8f 11 N 4d 4.40 .
6 Cr 8f 12 N 4d 4.29 .
6 Cr 8f 13 N 8f 3.90 .
6 Cr 8f 14 N 8f 4.58 .
6 Cr 8f 15 N 8f 3.91 .
6 Cr 8f 16 N 8f 4.32 .
6 Cr 8f 17 N 8f 1.72 .
6 Cr 8f 18 N 8f 4.04 .
6 Cr 8f 19 N 8f 4.71 .
6 Cr 8f 20 N 8f 5.31 .
6 Cr 8f 21 N 4e 1.75 .
6 Cr 8f 22 N 4e 1.71 .
6 Cr 8f 23 N 4e 1.73 .
6 Cr 8f 24 N 4e 4.90 .
7 Cr 8f 8 Cr 8f 3.28 .
7 Cr 8f 9 N 4d 3.81 .
7 Cr 8f 10 N 4d 5.33 .
7 Cr 8f 11 N 4d 4.58 .
7 Cr 8f 12 N 4d 3.90 .
7 Cr 8f 13 N 8f 4.29 .
7 Cr 8f 14 N 8f 4.40 .
7 Cr 8f 15 N 8f 4.90 .
7 Cr 8f 16 N 8f 1.73 .
7 Cr 8f 17 N 8f 4.04 .
7 Cr 8f 18 N 8f 1.72 .
7 Cr 8f 19 N 8f 1.71 .
7 Cr 8f 20 N 8f 1.75 .
7 Cr 8f 21 N 4e 5.31 .
7 Cr 8f 22 N 4e 4.71 .
7 Cr 8f 23 N 4e 4.32 .
7 Cr 8f 24 N 4e 3.91 .
8 Cr 8f 9 N 4d 1.72 .
8 Cr 8f 10 N 4d 4.04 .
8 Cr 8f 11 N 4d 3.90 .
8 Cr 8f 12 N 4d 4.58 .
8 Cr 8f 13 N 8f 4.40 .
8 Cr 8f 14 N 8f 4.29 .
8 Cr 8f 15 N 8f 4.32 .
8 Cr 8f 16 N 8f 3.91 .
8 Cr 8f 17 N 8f 5.33 .
8 Cr 8f 18 N 8f 3.81 .
8 Cr 8f 19 N 8f 1.75 .
8 Cr 8f 20 N 8f 1.71 .
8 Cr 8f 21 N 4e 4.71 .
8 Cr 8f 22 N 4e 5.31 .
8 Cr 8f 23 N 4e 4.90 .
8 Cr 8f 24 N 4e 1.73 .
9 N 4d 10 N 4d 5.12 .
9 N 4d 11 N 4d 3.97 .
9 N 4d 12 N 4d 5.24 .
9 N 4d 13 N 8f 2.87 .
9 N 4d 14 N 8f 2.77 .
9 N 4d 15 N 8f 2.81 .
9 N 4d 16 N 8f 4.29 .
9 N 4d 17 N 8f 5.49 .
9 N 4d 18 N 8f 5.39 .
9 N 4d 19 N 8f 2.87 .
9 N 4d 20 N 8f 2.77 .
9 N 4d 21 N 4e 3.97 .
9 N 4d 22 N 4e 5.24 .
9 N 4d 23 N 4e 4.29 .
9 N 4d 24 N 4e 2.81 .
10 N 4d 11 N 4d 2.77 .
10 N 4d 12 N 4d 2.87 .
10 N 4d 13 N 8f 5.24 .
10 N 4d 14 N 8f 3.97 .
10 N 4d 15 N 8f 2.81 .
10 N 4d 16 N 8f 4.29 .
10 N 4d 17 N 8f 5.39 .
10 N 4d 18 N 8f 5.49 .
10 N 4d 19 N 8f 5.24 .
10 N 4d 20 N 8f 3.97 .
10 N 4d 21 N 4e 2.77 .
10 N 4d 22 N 4e 2.87 .
10 N 4d 23 N 4e 4.29 .
10 N 4d 24 N 4e 2.81 .
11 N 4d 12 N 4d 2.80 .
11 N 4d 13 N 8f 4.23 .
11 N 4d 14 N 8f 5.28 .
11 N 4d 15 N 8f 4.81 .
11 N 4d 16 N 8f 2.86 .
11 N 4d 17 N 8f 2.87 .
11 N 4d 18 N 8f 5.24 .
11 N 4d 19 N 8f 5.49 .
11 N 4d 20 N 8f 4.36 .
11 N 4d 21 N 4e 4.44 .
11 N 4d 22 N 4e 4.90 .
11 N 4d 23 N 4e 4.34 .
11 N 4d 24 N 4e 2.82 .
12 N 4d 13 N 8f 5.28 .
12 N 4d 14 N 8f 4.23 .
12 N 4d 15 N 8f 4.34 .
12 N 4d 16 N 8f 2.82 .
12 N 4d 17 N 8f 2.77 .
12 N 4d 18 N 8f 3.97 .
12 N 4d 19 N 8f 4.36 .
12 N 4d 20 N 8f 5.49 .
12 N 4d 21 N 4e 4.90 .
12 N 4d 22 N 4e 4.44 .
12 N 4d 23 N 4e 4.81 .
12 N 4d 24 N 4e 2.86 .
13 N 8f 14 N 8f 2.80 .
13 N 8f 15 N 8f 2.86 .
13 N 8f 16 N 8f 4.81 .
13 N 8f 17 N 8f 3.97 .
13 N 8f 18 N 8f 2.77 .
13 N 8f 19 N 8f 4.44 .
13 N 8f 20 N 8f 4.90 .
13 N 8f 21 N 4e 5.49 .
13 N 8f 22 N 4e 4.36 .
13 N 8f 23 N 4e 2.82 .
13 N 8f 24 N 4e 4.34 .
14 N 8f 15 N 8f 2.82 .
14 N 8f 16 N 8f 4.34 .
14 N 8f 17 N 8f 5.24 .
14 N 8f 18 N 8f 2.87 .
14 N 8f 19 N 8f 4.90 .
14 N 8f 20 N 8f 4.44 .
14 N 8f 21 N 4e 4.36 .
14 N 8f 22 N 4e 5.49 .
14 N 8f 23 N 4e 2.86 .
14 N 8f 24 N 4e 4.81 .
15 N 8f 16 N 8f 4.74 .
15 N 8f 17 N 8f 4.29 .
15 N 8f 18 N 8f 4.29 .
15 N 8f 19 N 8f 4.34 .
15 N 8f 20 N 8f 4.81 .
15 N 8f 21 N 4e 2.82 .
15 N 8f 22 N 4e 2.86 .
15 N 8f 23 N 4e 5.49 .
15 N 8f 24 N 4e 5.61 .
16 N 8f 17 N 8f 2.81 .
16 N 8f 18 N 8f 2.81 .
16 N 8f 19 N 8f 2.82 .
16 N 8f 20 N 8f 2.86 .
16 N 8f 21 N 4e 4.34 .
16 N 8f 22 N 4e 4.81 .
16 N 8f 23 N 4e 5.61 .
16 N 8f 24 N 4e 5.49 .
17 N 8f 18 N 8f 5.12 .
17 N 8f 19 N 8f 3.97 .
17 N 8f 20 N 8f 5.24 .
17 N 8f 21 N 4e 2.87 .
17 N 8f 22 N 4e 2.77 .
17 N 8f 23 N 4e 2.81 .
17 N 8f 24 N 4e 4.29 .
18 N 8f 19 N 8f 2.77 .
18 N 8f 20 N 8f 2.87 .
18 N 8f 21 N 4e 5.24 .
18 N 8f 22 N 4e 3.97 .
18 N 8f 23 N 4e 2.81 .
18 N 8f 24 N 4e 4.29 .
19 N 8f 20 N 8f 2.80 .
19 N 8f 21 N 4e 4.23 .
19 N 8f 22 N 4e 5.28 .
19 N 8f 23 N 4e 4.81 .
19 N 8f 24 N 4e 2.86 .
20 N 8f 21 N 4e 5.28 .
20 N 8f 22 N 4e 4.23 .
20 N 8f 23 N 4e 4.34 .
20 N 8f 24 N 4e 2.82 .
21 N 4e 22 N 4e 2.80 .
21 N 4e 23 N 4e 2.86 .
21 N 4e 24 N 4e 4.81 .
22 N 4e 23 N 4e 2.82 .
22 N 4e 24 N 4e 4.34 .
23 N 4e 24 N 4e 4.74 .
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-1096903
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