Material:

CrN2

ID:

MMD-3599

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

4

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

12

Structure search

MP

Lattice parameters:

a (Å)

4.9924

b (Å)

5.0649

c (Å)

6.8547

α (deg.)

78.996

β (deg.)

89.617

γ (deg.)

70.159

Volume (Å3)

159.726

Density (g/cm3)

3.327

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

228.2 meV/atom

Formation energy above hull

582.0 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 1a 0.214366 0.119320 0.915048 -0.00 . .
2 Cr 1a 0.311604 0.997190 0.474568 -0.00 . .
3 Cr 1a 0.504069 0.662405 0.803808 -0.00 . .
4 Cr 1a 0.782864 0.416351 0.187682 -0.00 . .
5 N 1a 0.251915 0.246899 0.669640 0.00 . .
6 N 1a 0.429147 0.773302 0.560977 0.00 . .
7 N 1a 0.988834 0.731808 0.316956 0.00 . .
8 N 1a 0.835826 0.865246 0.816269 0.00 . .
9 N 1a 0.045491 0.248331 0.098067 0.00 . .
10 N 1a 0.580611 0.436210 0.982440 0.00 . .
11 N 1a 0.345757 0.860117 0.966877 0.00 . .
12 N 1a 0.574236 0.202622 0.341598 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 1a 2 Cr 1a 3.20 .
1 Cr 1a 3 Cr 1a 2.53 .
1 Cr 1a 4 Cr 1a 3.04 .
1 Cr 1a 5 N 1a 1.72 .
1 Cr 1a 6 N 1a 3.23 .
1 Cr 1a 7 N 1a 3.48 .
1 Cr 1a 8 N 1a 2.77 .
1 Cr 1a 9 N 1a 1.62 .
1 Cr 1a 10 N 1a 2.90 .
1 Cr 1a 11 N 1a 1.23 .
1 Cr 1a 12 N 1a 3.61 .
2 Cr 1a 3 Cr 1a 2.52 .
2 Cr 1a 4 Cr 1a 3.16 .
2 Cr 1a 5 N 1a 1.96 .
2 Cr 1a 6 N 1a 1.13 .
2 Cr 1a 7 N 1a 2.76 .
2 Cr 1a 8 N 1a 3.33 .
2 Cr 1a 9 N 1a 2.77 .
2 Cr 1a 10 N 1a 3.96 .
2 Cr 1a 11 N 1a 3.31 .
2 Cr 1a 12 N 1a 2.04 .
3 Cr 1a 4 Cr 1a 2.83 .
3 Cr 1a 5 N 1a 2.76 .
3 Cr 1a 6 N 1a 1.65 .
3 Cr 1a 7 N 1a 4.11 .
3 Cr 1a 8 N 1a 2.24 .
3 Cr 1a 9 N 1a 3.22 .
3 Cr 1a 10 N 1a 1.46 .
3 Cr 1a 11 N 1a 1.66 .
3 Cr 1a 12 N 1a 3.87 .
4 Cr 1a 5 N 1a 3.85 .
4 Cr 1a 6 N 1a 3.53 .
4 Cr 1a 7 N 1a 2.46 .
4 Cr 1a 8 N 1a 3.15 .
4 Cr 1a 9 N 1a 1.50 .
4 Cr 1a 10 N 1a 1.70 .
4 Cr 1a 11 N 1a 2.74 .
4 Cr 1a 12 N 1a 1.92 .
5 N 1a 6 N 1a 2.51 .
5 N 1a 7 N 1a 3.03 .
5 N 1a 8 N 1a 2.95 .
5 N 1a 9 N 1a 3.11 .
5 N 1a 10 N 1a 3.18 .
5 N 1a 11 N 1a 2.46 .
5 N 1a 12 N 1a 2.76 .
6 N 1a 7 N 1a 2.86 .
6 N 1a 8 N 1a 2.90 .
6 N 1a 9 N 1a 3.68 .
6 N 1a 10 N 1a 3.02 .
6 N 1a 11 N 1a 2.90 .
6 N 1a 12 N 1a 2.71 .
7 N 1a 8 N 1a 3.41 .
7 N 1a 9 N 1a 2.86 .
7 N 1a 10 N 1a 3.76 .
7 N 1a 11 N 1a 3.08 .
7 N 1a 12 N 1a 2.61 .
8 N 1a 9 N 1a 3.18 .
8 N 1a 10 N 1a 2.93 .
8 N 1a 11 N 1a 2.66 .
8 N 1a 12 N 1a 3.41 .
9 N 1a 10 N 1a 2.27 .
9 N 1a 11 N 1a 2.36 .
9 N 1a 12 N 1a 2.92 .
10 N 1a 11 N 1a 2.05 .
10 N 1a 12 N 1a 2.52 .
11 N 1a 12 N 1a 3.63 .
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-1016069
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