Material:

CrN2

ID:

MMD-3637

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

triclinic

Space group number

1

Hermann-Mauguin

P1

Hall

P 1

Point group

1

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

9

Structure search

MP


Lattice parameters:

a (Å)

5.3195

b (Å)

5.4065

c (Å)

5.8422

α (deg.)

87.501

β (deg.)

88.319

γ (deg.)

61.095

Volume (Å3)

146.943

Density (g/cm3)

2.712

Crystal structure visualization:


Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

131.1 meV/atom

Formation energy above hull

484.9 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 1a 0.299094 0.278857 0.343322 -0.00 . .
2 Cr 1a 0.254943 0.772701 0.677452 0.00 . .
3 Cr 1a 0.803554 0.301753 0.015319 0.00 . .
4 N 1a 0.056293 0.377978 0.114908 0.00 . .
5 N 1a 0.635812 0.227494 0.236567 -0.00 . .
6 N 1a 0.171476 0.540900 0.535753 0.00 . .
7 N 1a 0.547489 0.576510 0.848662 -0.00 . .
8 N 1a 0.982664 0.000035 0.838696 -0.00 . .
9 N 1a 0.332673 0.978773 0.473319 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.)

Site-resolved magnetic moments:

Local magnetic moments

Pair-wise magnetic data:

site i site j distance (Å) Jij (meV)
1 Cr 1a 2 Cr 1a 3.29 .
1 Cr 1a 3 Cr 1a 3.26 .
1 Cr 1a 4 N 1a 1.76 .
1 Cr 1a 5 N 1a 1.77 .
1 Cr 1a 6 N 1a 1.70 .
1 Cr 1a 7 N 1a 3.76 .
1 Cr 1a 8 N 1a 3.91 .
1 Cr 1a 9 N 1a 1.69 .
2 Cr 1a 3 Cr 1a 3.38 .
2 Cr 1a 4 N 1a 3.71 .
2 Cr 1a 5 N 1a 3.74 .
2 Cr 1a 6 N 1a 1.76 .
2 Cr 1a 7 N 1a 1.72 .
2 Cr 1a 8 N 1a 1.67 .
2 Cr 1a 9 N 1a 1.77 .
3 Cr 1a 4 N 1a 1.71 .
3 Cr 1a 5 N 1a 1.69 .
3 Cr 1a 6 N 1a 3.89 .
3 Cr 1a 7 N 1a 1.73 .
3 Cr 1a 8 N 1a 1.79 .
3 Cr 1a 9 N 1a 3.66 .
4 N 1a 5 N 1a 2.79 .
4 N 1a 6 N 1a 2.83 .
4 N 1a 7 N 1a 2.86 .
4 N 1a 8 N 1a 2.83 .
4 N 1a 9 N 1a 2.81 .
5 N 1a 6 N 1a 2.83 .
5 N 1a 7 N 1a 2.78 .
5 N 1a 8 N 1a 2.85 .
5 N 1a 9 N 1a 2.85 .
6 N 1a 7 N 1a 2.83 .
6 N 1a 8 N 1a 2.86 .
6 N 1a 9 N 1a 2.77 .
7 N 1a 8 N 1a 2.76 .
7 N 1a 9 N 1a 2.86 .
8 N 1a 9 N 1a 2.76 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
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-1096928


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