Material:

CrN2

ID:

MMD-3593

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

hexagonal

Space group number

180

Hermann-Mauguin

P6_222

Hall

P 62 2c (0 0 1)

Point group

622

Structure data:

Normalized formula

CrN2

The number of formula units per unit cell

3

The total number of atoms per unit cell

9

The number of inequivalent sites per unit cell

2

Structure search

MP

Lattice parameters:

a (Å)

3.9614

b (Å)

3.9614

c (Å)

7.7637

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

105.512

Density (g/cm3)

3.778

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

338.2 meV/atom

Formation energy above hull

692.0 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

Ferromagnetic

Total magnetic moment

7.01 μB/cell

Averaged magnetic moment

0.78 μB/atom

Magnetic polarization, Js = μ0Ms

0.77 T (= 612.7 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic easy axis

Magnetic hardness parameter, κ

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Cr 3d 0.500000 0.500000 0.833333 2.04 . .
2 Cr 3d 0.500000 0.000000 0.500000 2.04 . .
3 Cr 3d 0.000000 0.500000 0.166667 2.04 . .
4 N 6i 0.406328 0.593672 0.333333 -0.11 . .
5 N 6i 0.406328 0.812657 0.000000 -0.11 . .
6 N 6i 0.187343 0.593672 0.666667 -0.11 . .
7 N 6i 0.593672 0.406328 0.333333 -0.11 . .
8 N 6i 0.593672 0.187343 0.000000 -0.11 . .
9 N 6i 0.812657 0.406328 0.666667 -0.11 . .
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 3d 2 Cr 3d 3.26 .
1 Cr 3d 3 Cr 3d 3.26 .
1 Cr 3d 4 N 6i 3.93 .
1 Cr 3d 5 N 6i 1.95 .
1 Cr 3d 6 N 6i 1.95 .
1 Cr 3d 7 N 6i 3.93 .
1 Cr 3d 8 N 6i 1.95 .
1 Cr 3d 9 N 6i 1.95 .
2 Cr 3d 3 Cr 3d 3.26 .
2 Cr 3d 4 N 6i 1.95 .
2 Cr 3d 5 N 6i 3.93 .
2 Cr 3d 6 N 6i 1.95 .
2 Cr 3d 7 N 6i 1.95 .
2 Cr 3d 8 N 6i 3.93 .
2 Cr 3d 9 N 6i 1.95 .
3 Cr 3d 4 N 6i 1.95 .
3 Cr 3d 5 N 6i 1.95 .
3 Cr 3d 6 N 6i 3.93 .
3 Cr 3d 7 N 6i 1.95 .
3 Cr 3d 8 N 6i 1.95 .
3 Cr 3d 9 N 6i 3.93 .
4 N 6i 5 N 6i 2.73 .
4 N 6i 6 N 6i 2.73 .
4 N 6i 7 N 6i 1.29 .
4 N 6i 8 N 6i 3.32 .
4 N 6i 9 N 6i 3.32 .
5 N 6i 6 N 6i 2.73 .
5 N 6i 7 N 6i 3.32 .
5 N 6i 8 N 6i 1.29 .
5 N 6i 9 N 6i 3.32 .
6 N 6i 7 N 6i 3.32 .
6 N 6i 8 N 6i 3.32 .
6 N 6i 9 N 6i 1.29 .
7 N 6i 8 N 6i 2.73 .
7 N 6i 9 N 6i 2.73 .
8 N 6i 9 N 6i 2.73 .
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:

Exchange coupling parameters

Individual exchange parameters:

Exchange coupling parameters

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-1015612
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