Material:

CrN2

ID:

MMD-3590

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

7

Hermann-Mauguin

Pc

Hall

P -2yc

Point group

m

Structure data:

Normalized formula

CrN2

The number of formula units per unit cell

4

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

6

Structure search

MP

Lattice parameters:

a (Å)

4.6766

b (Å)

4.5684

c (Å)

8.4186

α (deg.)

90.000

β (deg.)

115.809

γ (deg.)

90.000

Volume (Å3)

161.917

Density (g/cm3)

3.282

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

358.2 meV/atom

Formation energy above hull

712.0 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 2a 0.011447 0.482880 0.491199 0.00 . .
2 Cr 2a 0.011447 0.517120 0.991199 0.00 . .
3 Cr 2a 0.305665 0.127572 0.869300 -0.00 . .
4 Cr 2a 0.305665 0.872428 0.369300 -0.00 . .
5 N 2a 0.295814 0.257980 0.070208 -0.00 . .
6 N 2a 0.295814 0.742020 0.570208 -0.00 . .
7 N 2a 0.655769 0.270704 0.898900 0.00 . .
8 N 2a 0.655769 0.729296 0.398900 0.00 . .
9 N 2a 0.143749 0.223058 0.389771 -0.00 . .
10 N 2a 0.143749 0.776942 0.889771 -0.00 . .
11 N 2a 0.034925 0.293671 0.675812 0.00 . .
12 N 2a 0.034925 0.706329 0.175812 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 2a 2 Cr 2a 4.21 .
1 Cr 2a 3 Cr 2a 3.29 .
1 Cr 2a 4 Cr 2a 2.71 .
1 Cr 2a 5 N 2a 3.81 .
1 Cr 2a 6 N 2a 1.69 .
1 Cr 2a 7 N 2a 3.58 .
1 Cr 2a 8 N 2a 1.87 .
1 Cr 2a 9 N 2a 1.73 .
1 Cr 2a 10 N 2a 3.41 .
1 Cr 2a 11 N 2a 1.74 .
1 Cr 2a 12 N 2a 2.89 .
2 Cr 2a 3 Cr 2a 2.71 .
2 Cr 2a 4 Cr 2a 3.29 .
2 Cr 2a 5 N 2a 1.69 .
2 Cr 2a 6 N 2a 3.81 .
2 Cr 2a 7 N 2a 1.87 .
2 Cr 2a 8 N 2a 3.58 .
2 Cr 2a 9 N 2a 3.41 .
2 Cr 2a 10 N 2a 1.73 .
2 Cr 2a 11 N 2a 2.89 .
2 Cr 2a 12 N 2a 1.74 .
3 Cr 2a 4 Cr 2a 4.37 .
3 Cr 2a 5 N 2a 1.81 .
3 Cr 2a 6 N 2a 3.06 .
3 Cr 2a 7 N 2a 1.68 .
3 Cr 2a 8 N 2a 4.21 .
3 Cr 2a 9 N 2a 3.79 .
3 Cr 2a 10 N 2a 1.81 .
3 Cr 2a 11 N 2a 1.74 .
3 Cr 2a 12 N 2a 3.79 .
4 Cr 2a 5 N 2a 3.06 .
4 Cr 2a 6 N 2a 1.81 .
4 Cr 2a 7 N 2a 4.21 .
4 Cr 2a 8 N 2a 1.68 .
4 Cr 2a 9 N 2a 1.81 .
4 Cr 2a 10 N 2a 3.79 .
4 Cr 2a 11 N 2a 3.79 .
4 Cr 2a 12 N 2a 1.74 .
5 N 2a 6 N 2a 4.75 .
5 N 2a 7 N 2a 2.65 .
5 N 2a 8 N 2a 3.33 .
5 N 2a 9 N 2a 3.07 .
5 N 2a 10 N 2a 2.59 .
5 N 2a 11 N 2a 3.00 .
5 N 2a 12 N 2a 2.72 .
6 N 2a 7 N 2a 3.33 .
6 N 2a 8 N 2a 2.65 .
6 N 2a 9 N 2a 2.59 .
6 N 2a 10 N 2a 3.07 .
6 N 2a 11 N 2a 2.72 .
6 N 2a 12 N 2a 3.00 .
7 N 2a 8 N 2a 4.70 .
7 N 2a 9 N 2a 3.76 .
7 N 2a 10 N 2a 3.23 .
7 N 2a 11 N 2a 2.69 .
7 N 2a 12 N 2a 2.99 .
8 N 2a 9 N 2a 3.23 .
8 N 2a 10 N 2a 3.76 .
8 N 2a 11 N 2a 2.99 .
8 N 2a 12 N 2a 2.69 .
9 N 2a 10 N 2a 4.68 .
9 N 2a 11 N 2a 2.69 .
9 N 2a 12 N 2a 2.75 .
10 N 2a 11 N 2a 2.75 .
10 N 2a 12 N 2a 2.69 .
11 N 2a 12 N 2a 4.61 .
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-1015076
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