Material:

CrN2

ID:

MMD-3627

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)

11.9184

b (Å)

8.9149

c (Å)

5.4953

α (deg.)

90.000

β (deg.)

112.292

γ (deg.)

90.000

Volume (Å3)

540.239

Density (g/cm3)

1.967

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

115.1 meV/atom

Formation energy above hull

468.8 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 8f 0.350256 0.393252 0.649350 -0.00 . .
2 Cr 8f 0.649744 0.393252 0.850650 -0.00 . .
3 Cr 8f 0.649744 0.606748 0.350650 -0.00 . .
4 Cr 8f 0.350256 0.606748 0.149350 -0.00 . .
5 Cr 8f 0.850256 0.893252 0.649350 -0.00 . .
6 Cr 8f 0.149744 0.893252 0.850650 -0.00 . .
7 Cr 8f 0.149744 0.106748 0.350650 -0.00 . .
8 Cr 8f 0.850256 0.106748 0.149350 -0.00 . .
9 N 4e 0.000000 0.163454 0.250000 0.00 . .
10 N 4e 0.000000 0.836546 0.750000 0.00 . .
11 N 4e 0.670550 0.535383 0.077713 0.00 . .
12 N 4e 0.329450 0.535383 0.422287 0.00 . .
13 N 8f 0.329450 0.464617 0.922287 0.00 . .
14 N 8f 0.670550 0.464617 0.577713 0.00 . .
15 N 8f 0.250000 0.750000 0.000000 -0.00 . .
16 N 8f 0.750000 0.750000 0.500000 0.00 . .
17 N 8f 0.500000 0.663454 0.250000 0.00 . .
18 N 8f 0.500000 0.336546 0.750000 0.00 . .
19 N 8f 0.170550 0.035383 0.077713 0.00 . .
20 N 8f 0.829450 0.035383 0.422287 0.00 . .
21 N 4d 0.829450 0.964617 0.922287 0.00 . .
22 N 4d 0.170550 0.964617 0.577713 0.00 . .
23 N 4d 0.750000 0.250000 0.000000 -0.00 . .
24 N 4d 0.250000 0.250000 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 8f 2 Cr 8f 3.31 .
1 Cr 8f 3 Cr 8f 4.56 .
1 Cr 8f 4 Cr 8f 3.34 .
1 Cr 8f 5 Cr 8f 7.44 .
1 Cr 8f 6 Cr 8f 5.37 .
1 Cr 8f 7 Cr 8f 3.46 .
1 Cr 8f 8 Cr 8f 6.10 .
1 Cr 8f 9 N 4e 4.41 .
1 Cr 8f 10 N 4e 5.92 .
1 Cr 8f 11 N 4e 3.86 .
1 Cr 8f 12 N 4e 1.73 .
1 Cr 8f 13 N 8f 1.73 .
1 Cr 8f 14 N 8f 4.03 .
1 Cr 8f 15 N 8f 4.12 .
1 Cr 8f 16 N 8f 6.04 .
1 Cr 8f 17 N 8f 3.93 .
1 Cr 8f 18 N 8f 1.73 .
1 Cr 8f 19 N 8f 4.42 .
1 Cr 8f 20 N 8f 6.51 .
1 Cr 8f 21 N 4d 6.56 .
1 Cr 8f 22 N 4d 4.32 .
1 Cr 8f 23 N 4d 4.59 .
1 Cr 8f 24 N 4d 1.73 .
2 Cr 8f 3 Cr 8f 3.34 .
2 Cr 8f 4 Cr 8f 4.56 .
2 Cr 8f 5 Cr 8f 5.37 .
2 Cr 8f 6 Cr 8f 7.44 .
2 Cr 8f 7 Cr 8f 6.10 .
2 Cr 8f 8 Cr 8f 3.46 .
2 Cr 8f 9 N 4e 4.41 .
2 Cr 8f 10 N 4e 5.92 .
2 Cr 8f 11 N 4e 1.73 .
2 Cr 8f 12 N 4e 3.86 .
2 Cr 8f 13 N 8f 4.03 .
2 Cr 8f 14 N 8f 1.73 .
2 Cr 8f 15 N 8f 6.04 .
2 Cr 8f 16 N 8f 4.12 .
2 Cr 8f 17 N 8f 3.93 .
2 Cr 8f 18 N 8f 1.73 .
2 Cr 8f 19 N 8f 6.51 .
2 Cr 8f 20 N 8f 4.42 .
2 Cr 8f 21 N 4d 4.32 .
2 Cr 8f 22 N 4d 6.56 .
2 Cr 8f 23 N 4d 1.73 .
2 Cr 8f 24 N 4d 4.59 .
3 Cr 8f 4 Cr 8f 3.31 .
3 Cr 8f 5 Cr 8f 3.46 .
3 Cr 8f 6 Cr 8f 6.10 .
3 Cr 8f 7 Cr 8f 7.44 .
3 Cr 8f 8 Cr 8f 5.37 .
3 Cr 8f 9 N 4e 5.92 .
3 Cr 8f 10 N 4e 4.41 .
3 Cr 8f 11 N 4e 1.73 .
3 Cr 8f 12 N 4e 4.03 .
3 Cr 8f 13 N 8f 3.86 .
3 Cr 8f 14 N 8f 1.73 .
3 Cr 8f 15 N 8f 4.59 .
3 Cr 8f 16 N 8f 1.73 .
3 Cr 8f 17 N 8f 1.73 .
3 Cr 8f 18 N 8f 3.93 .
3 Cr 8f 19 N 8f 6.56 .
3 Cr 8f 20 N 8f 4.32 .
3 Cr 8f 21 N 4d 4.42 .
3 Cr 8f 22 N 4d 6.51 .
3 Cr 8f 23 N 4d 4.12 .
3 Cr 8f 24 N 4d 6.04 .
4 Cr 8f 5 Cr 8f 6.10 .
4 Cr 8f 6 Cr 8f 3.46 .
4 Cr 8f 7 Cr 8f 5.37 .
4 Cr 8f 8 Cr 8f 7.44 .
4 Cr 8f 9 N 4e 5.92 .
4 Cr 8f 10 N 4e 4.41 .
4 Cr 8f 11 N 4e 4.03 .
4 Cr 8f 12 N 4e 1.73 .
4 Cr 8f 13 N 8f 1.73 .
4 Cr 8f 14 N 8f 3.86 .
4 Cr 8f 15 N 8f 1.73 .
4 Cr 8f 16 N 8f 4.59 .
4 Cr 8f 17 N 8f 1.73 .
4 Cr 8f 18 N 8f 3.93 .
4 Cr 8f 19 N 8f 4.32 .
4 Cr 8f 20 N 8f 6.56 .
4 Cr 8f 21 N 4d 6.51 .
4 Cr 8f 22 N 4d 4.42 .
4 Cr 8f 23 N 4d 6.04 .
4 Cr 8f 24 N 4d 4.12 .
5 Cr 8f 6 Cr 8f 3.31 .
5 Cr 8f 7 Cr 8f 4.56 .
5 Cr 8f 8 Cr 8f 3.34 .
5 Cr 8f 9 N 4e 3.93 .
5 Cr 8f 10 N 4e 1.73 .
5 Cr 8f 11 N 4e 4.42 .
5 Cr 8f 12 N 4e 6.51 .
5 Cr 8f 13 N 8f 6.56 .
5 Cr 8f 14 N 8f 4.32 .
5 Cr 8f 15 N 8f 4.59 .
5 Cr 8f 16 N 8f 1.73 .
5 Cr 8f 17 N 8f 4.41 .
5 Cr 8f 18 N 8f 5.92 .
5 Cr 8f 19 N 8f 3.86 .
5 Cr 8f 20 N 8f 1.73 .
5 Cr 8f 21 N 4d 1.73 .
5 Cr 8f 22 N 4d 4.03 .
5 Cr 8f 23 N 4d 4.12 .
5 Cr 8f 24 N 4d 6.04 .
6 Cr 8f 7 Cr 8f 3.34 .
6 Cr 8f 8 Cr 8f 4.56 .
6 Cr 8f 9 N 4e 3.93 .
6 Cr 8f 10 N 4e 1.73 .
6 Cr 8f 11 N 4e 6.51 .
6 Cr 8f 12 N 4e 4.42 .
6 Cr 8f 13 N 8f 4.32 .
6 Cr 8f 14 N 8f 6.56 .
6 Cr 8f 15 N 8f 1.73 .
6 Cr 8f 16 N 8f 4.59 .
6 Cr 8f 17 N 8f 4.41 .
6 Cr 8f 18 N 8f 5.92 .
6 Cr 8f 19 N 8f 1.73 .
6 Cr 8f 20 N 8f 3.86 .
6 Cr 8f 21 N 4d 4.03 .
6 Cr 8f 22 N 4d 1.73 .
6 Cr 8f 23 N 4d 6.04 .
6 Cr 8f 24 N 4d 4.12 .
7 Cr 8f 8 Cr 8f 3.31 .
7 Cr 8f 9 N 4e 1.73 .
7 Cr 8f 10 N 4e 3.93 .
7 Cr 8f 11 N 4e 6.56 .
7 Cr 8f 12 N 4e 4.32 .
7 Cr 8f 13 N 8f 4.42 .
7 Cr 8f 14 N 8f 6.51 .
7 Cr 8f 15 N 8f 4.12 .
7 Cr 8f 16 N 8f 6.04 .
7 Cr 8f 17 N 8f 5.92 .
7 Cr 8f 18 N 8f 4.41 .
7 Cr 8f 19 N 8f 1.73 .
7 Cr 8f 20 N 8f 4.03 .
7 Cr 8f 21 N 4d 3.86 .
7 Cr 8f 22 N 4d 1.73 .
7 Cr 8f 23 N 4d 4.59 .
7 Cr 8f 24 N 4d 1.73 .
8 Cr 8f 9 N 4e 1.73 .
8 Cr 8f 10 N 4e 3.93 .
8 Cr 8f 11 N 4e 4.32 .
8 Cr 8f 12 N 4e 6.56 .
8 Cr 8f 13 N 8f 6.51 .
8 Cr 8f 14 N 8f 4.42 .
8 Cr 8f 15 N 8f 6.04 .
8 Cr 8f 16 N 8f 4.12 .
8 Cr 8f 17 N 8f 5.92 .
8 Cr 8f 18 N 8f 4.41 .
8 Cr 8f 19 N 8f 4.03 .
8 Cr 8f 20 N 8f 1.73 .
8 Cr 8f 21 N 4d 1.73 .
8 Cr 8f 22 N 4d 3.86 .
8 Cr 8f 23 N 4d 1.73 .
8 Cr 8f 24 N 4d 4.59 .
9 N 4e 10 N 4e 4.01 .
9 N 4e 11 N 4e 4.95 .
9 N 4e 12 N 4e 4.95 .
9 N 4e 13 N 8f 5.03 .
9 N 4e 14 N 8f 5.03 .
9 N 4e 15 N 8f 5.24 .
9 N 4e 16 N 8f 5.24 .
9 N 4e 17 N 8f 7.44 .
9 N 4e 18 N 8f 5.75 .
9 N 4e 19 N 8f 2.79 .
9 N 4e 20 N 8f 2.79 .
9 N 4e 21 N 4d 2.78 .
9 N 4e 22 N 4d 2.78 .
9 N 4e 23 N 4d 2.87 .
9 N 4e 24 N 4d 2.87 .
10 N 4e 11 N 4e 5.03 .
10 N 4e 12 N 4e 5.03 .
10 N 4e 13 N 8f 4.95 .
10 N 4e 14 N 8f 4.95 .
10 N 4e 15 N 8f 2.87 .
10 N 4e 16 N 8f 2.87 .
10 N 4e 17 N 8f 5.75 .
10 N 4e 18 N 8f 7.44 .
10 N 4e 19 N 8f 2.78 .
10 N 4e 20 N 8f 2.78 .
10 N 4e 21 N 4d 2.79 .
10 N 4e 22 N 4d 2.79 .
10 N 4e 23 N 4d 5.24 .
10 N 4e 24 N 4d 5.24 .
11 N 4e 12 N 4e 4.29 .
11 N 4e 13 N 8f 3.88 .
11 N 4e 14 N 8f 2.82 .
11 N 4e 15 N 8f 5.23 .
11 N 4e 16 N 8f 2.88 .
11 N 4e 17 N 8f 2.79 .
11 N 4e 18 N 8f 2.78 .
11 N 4e 19 N 8f 7.44 .
11 N 4e 20 N 8f 4.93 .
11 N 4e 21 N 4d 4.49 .
11 N 4e 22 N 4d 6.73 .
11 N 4e 23 N 4d 2.80 .
11 N 4e 24 N 4d 5.44 .
12 N 4e 13 N 8f 2.82 .
12 N 4e 14 N 8f 3.88 .
12 N 4e 15 N 8f 2.88 .
12 N 4e 16 N 8f 5.23 .
12 N 4e 17 N 8f 2.79 .
12 N 4e 18 N 8f 2.78 .
12 N 4e 19 N 8f 4.93 .
12 N 4e 20 N 8f 7.44 .
12 N 4e 21 N 4d 6.73 .
12 N 4e 22 N 4d 4.49 .
12 N 4e 23 N 4d 5.44 .
12 N 4e 24 N 4d 2.80 .
13 N 8f 14 N 8f 4.29 .
13 N 8f 15 N 8f 2.80 .
13 N 8f 16 N 8f 5.44 .
13 N 8f 17 N 8f 2.78 .
13 N 8f 18 N 8f 2.79 .
13 N 8f 19 N 8f 4.49 .
13 N 8f 20 N 8f 6.73 .
13 N 8f 21 N 4d 7.44 .
13 N 8f 22 N 4d 4.93 .
13 N 8f 23 N 4d 5.23 .
13 N 8f 24 N 4d 2.88 .
14 N 8f 15 N 8f 5.44 .
14 N 8f 16 N 8f 2.80 .
14 N 8f 17 N 8f 2.78 .
14 N 8f 18 N 8f 2.79 .
14 N 8f 19 N 8f 6.73 .
14 N 8f 20 N 8f 4.49 .
14 N 8f 21 N 4d 4.93 .
14 N 8f 22 N 4d 7.44 .
14 N 8f 23 N 4d 2.88 .
14 N 8f 24 N 4d 5.23 .
15 N 8f 16 N 8f 5.54 .
15 N 8f 17 N 8f 2.87 .
15 N 8f 18 N 8f 5.24 .
15 N 8f 19 N 8f 2.80 .
15 N 8f 20 N 8f 5.44 .
15 N 8f 21 N 4d 5.23 .
15 N 8f 22 N 4d 2.88 .
15 N 8f 23 N 4d 7.44 .
15 N 8f 24 N 4d 5.24 .
16 N 8f 17 N 8f 2.87 .
16 N 8f 18 N 8f 5.24 .
16 N 8f 19 N 8f 5.44 .
16 N 8f 20 N 8f 2.80 .
16 N 8f 21 N 4d 2.88 .
16 N 8f 22 N 4d 5.23 .
16 N 8f 23 N 4d 5.24 .
16 N 8f 24 N 4d 7.44 .
17 N 8f 18 N 8f 4.01 .
17 N 8f 19 N 8f 4.95 .
17 N 8f 20 N 8f 4.95 .
17 N 8f 21 N 4d 5.03 .
17 N 8f 22 N 4d 5.03 .
17 N 8f 23 N 4d 5.24 .
17 N 8f 24 N 4d 5.24 .
18 N 8f 19 N 8f 5.03 .
18 N 8f 20 N 8f 5.03 .
18 N 8f 21 N 4d 4.95 .
18 N 8f 22 N 4d 4.95 .
18 N 8f 23 N 4d 2.87 .
18 N 8f 24 N 4d 2.87 .
19 N 8f 20 N 8f 4.29 .
19 N 8f 21 N 4d 3.88 .
19 N 8f 22 N 4d 2.82 .
19 N 8f 23 N 4d 5.23 .
19 N 8f 24 N 4d 2.88 .
20 N 8f 21 N 4d 2.82 .
20 N 8f 22 N 4d 3.88 .
20 N 8f 23 N 4d 2.88 .
20 N 8f 24 N 4d 5.23 .
21 N 4d 22 N 4d 4.29 .
21 N 4d 23 N 4d 2.80 .
21 N 4d 24 N 4d 5.44 .
22 N 4d 23 N 4d 5.44 .
22 N 4d 24 N 4d 2.80 .
23 N 4d 24 N 4d 5.54 .
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-1096909
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