Material:

CrN2

ID:

MMD-3622

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)

5.0976

b (Å)

5.3142

c (Å)

6.6704

α (deg.)

92.214

β (deg.)

93.236

γ (deg.)

109.954

Volume (Å3)

169.256

Density (g/cm3)

3.140

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

227.0 meV/atom

Formation energy above hull

580.8 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 1a 0.216188 0.133672 0.892411 -0.00 . .
2 Cr 1a 0.320500 0.934144 0.458163 -0.00 . .
3 Cr 1a 0.524002 0.720789 0.835780 -0.00 . .
4 Cr 1a 0.797164 0.421264 0.189036 0.00 . .
5 N 1a 0.217229 0.142435 0.640677 0.00 . .
6 N 1a 0.460815 0.722721 0.564057 0.00 . .
7 N 1a 0.018190 0.724143 0.314420 -0.00 . .
8 N 1a 0.838995 0.921457 0.876430 0.00 . .
9 N 1a 0.013095 0.306235 0.073594 -0.00 . .
10 N 1a 0.540750 0.453213 0.982763 0.00 . .
11 N 1a 0.344439 0.902141 0.971018 0.00 . .
12 N 1a 0.573353 0.177586 0.335580 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 3.18 .
1 Cr 1a 3 Cr 1a 3.03 .
1 Cr 1a 4 Cr 1a 3.32 .
1 Cr 1a 5 N 1a 1.68 .
1 Cr 1a 6 N 1a 3.59 .
1 Cr 1a 7 N 1a 3.60 .
1 Cr 1a 8 N 1a 1.86 .
1 Cr 1a 9 N 1a 2.02 .
1 Cr 1a 10 N 1a 1.97 .
1 Cr 1a 11 N 1a 1.67 .
1 Cr 1a 12 N 1a 3.34 .
2 Cr 1a 3 Cr 1a 3.07 .
2 Cr 1a 4 Cr 1a 3.45 .
2 Cr 1a 5 N 1a 1.83 .
2 Cr 1a 6 N 1a 1.68 .
2 Cr 1a 7 N 1a 1.77 .
2 Cr 1a 8 N 1a 3.75 .
2 Cr 1a 9 N 1a 3.87 .
2 Cr 1a 10 N 1a 4.22 .
2 Cr 1a 11 N 1a 3.26 .
2 Cr 1a 12 N 1a 1.75 .
3 Cr 1a 4 Cr 1a 3.38 .
3 Cr 1a 5 N 1a 3.13 .
3 Cr 1a 6 N 1a 1.82 .
3 Cr 1a 7 N 1a 3.95 .
3 Cr 1a 8 N 1a 1.60 .
3 Cr 1a 9 N 1a 3.31 .
3 Cr 1a 10 N 1a 1.78 .
3 Cr 1a 11 N 1a 1.79 .
3 Cr 1a 12 N 1a 3.99 .
4 Cr 1a 5 N 1a 4.20 .
4 Cr 1a 6 N 1a 3.72 .
4 Cr 1a 7 N 1a 1.76 .
4 Cr 1a 8 N 1a 3.38 .
4 Cr 1a 9 N 1a 1.64 .
4 Cr 1a 10 N 1a 1.90 .
4 Cr 1a 11 N 1a 3.16 .
4 Cr 1a 12 N 1a 1.77 .
5 N 1a 6 N 1a 2.94 .
5 N 1a 7 N 1a 2.92 .
5 N 1a 8 N 1a 2.55 .
5 N 1a 9 N 1a 3.31 .
5 N 1a 10 N 1a 2.84 .
5 N 1a 11 N 1a 2.74 .
5 N 1a 12 N 1a 2.77 .
6 N 1a 7 N 1a 2.73 .
6 N 1a 8 N 1a 2.68 .
6 N 1a 9 N 1a 4.00 .
6 N 1a 10 N 1a 3.26 .
6 N 1a 11 N 1a 3.00 .
6 N 1a 12 N 1a 2.82 .
7 N 1a 8 N 1a 3.33 .
7 N 1a 9 N 1a 2.68 .
7 N 1a 10 N 1a 3.11 .
7 N 1a 11 N 1a 2.90 .
7 N 1a 12 N 1a 3.02 .
8 N 1a 9 N 1a 2.26 .
8 N 1a 10 N 1a 2.59 .
8 N 1a 11 N 1a 2.60 .
8 N 1a 12 N 1a 3.80 .
9 N 1a 10 N 1a 2.65 .
9 N 1a 11 N 1a 3.16 .
9 N 1a 12 N 1a 2.83 .
10 N 1a 11 N 1a 2.75 .
10 N 1a 12 N 1a 2.85 .
11 N 1a 12 N 1a 2.77 .
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-1096899
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