Material:

CrN2

ID:

MMD-3618

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)

5.3959

b (Å)

5.7602

c (Å)

6.2258

α (deg.)

76.785

β (deg.)

83.357

γ (deg.)

62.210

Volume (Å3)

166.645

Density (g/cm3)

3.189

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

335.0 meV/atom

Formation energy above hull

688.7 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 0.631402 0.222831 0.081302 -0.00 . .
2 Cr 1a 0.745457 0.717592 0.915501 -0.00 . .
3 Cr 1a 0.075426 0.941475 0.477989 -0.00 . .
4 Cr 1a 0.672317 0.489552 0.379380 -0.00 . .
5 N 1a 0.635756 0.494906 0.873997 0.00 . .
6 N 1a 0.940424 0.248927 0.558151 0.00 . .
7 N 1a 0.952816 0.996999 0.208137 0.00 . .
8 N 1a 0.443123 0.782094 0.477105 0.00 . .
9 N 1a 0.962667 0.757682 0.689895 0.00 . .
10 N 1a 0.442988 0.387218 0.292931 0.00 . .
11 N 1a 0.880514 0.588448 0.175750 0.00 . .
12 N 1a 0.509729 0.046177 0.968703 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 3.08 .
1 Cr 1a 3 Cr 1a 3.22 .
1 Cr 1a 4 Cr 1a 2.75 .
1 Cr 1a 5 N 1a 1.80 .
1 Cr 1a 6 N 1a 3.49 .
1 Cr 1a 7 N 1a 1.75 .
1 Cr 1a 8 N 1a 3.54 .
1 Cr 1a 9 N 1a 3.72 .
1 Cr 1a 10 N 1a 1.74 .
1 Cr 1a 11 N 1a 3.16 .
1 Cr 1a 12 N 1a 1.74 .
2 Cr 1a 3 Cr 1a 3.42 .
2 Cr 1a 4 Cr 1a 2.95 .
2 Cr 1a 5 N 1a 1.72 .
2 Cr 1a 6 N 1a 3.59 .
2 Cr 1a 7 N 1a 3.26 .
2 Cr 1a 8 N 1a 3.20 .
2 Cr 1a 9 N 1a 1.77 .
2 Cr 1a 10 N 1a 3.43 .
2 Cr 1a 11 N 1a 1.71 .
2 Cr 1a 12 N 1a 1.80 .
3 Cr 1a 4 Cr 1a 2.85 .
3 Cr 1a 5 N 1a 3.66 .
3 Cr 1a 6 N 1a 1.74 .
3 Cr 1a 7 N 1a 1.78 .
3 Cr 1a 8 N 1a 1.76 .
3 Cr 1a 9 N 1a 1.73 .
3 Cr 1a 10 N 1a 3.27 .
3 Cr 1a 11 N 1a 3.48 .
3 Cr 1a 12 N 1a 3.83 .
4 Cr 1a 5 N 1a 3.07 .
4 Cr 1a 6 N 1a 1.75 .
4 Cr 1a 7 N 1a 2.91 .
4 Cr 1a 8 N 1a 1.76 .
4 Cr 1a 9 N 1a 3.59 .
4 Cr 1a 10 N 1a 1.77 .
4 Cr 1a 11 N 1a 1.77 .
4 Cr 1a 12 N 1a 3.43 .
5 N 1a 6 N 1a 2.63 .
5 N 1a 7 N 1a 3.00 .
5 N 1a 8 N 1a 2.65 .
5 N 1a 9 N 1a 2.82 .
5 N 1a 10 N 1a 2.74 .
5 N 1a 11 N 1a 2.70 .
5 N 1a 12 N 1a 2.89 .
6 N 1a 7 N 1a 2.86 .
6 N 1a 8 N 1a 2.89 .
6 N 1a 9 N 1a 2.71 .
6 N 1a 10 N 1a 3.00 .
6 N 1a 11 N 1a 2.66 .
6 N 1a 12 N 1a 3.62 .
7 N 1a 8 N 1a 2.89 .
7 N 1a 9 N 1a 3.00 .
7 N 1a 10 N 1a 2.71 .
7 N 1a 11 N 1a 2.61 .
7 N 1a 12 N 1a 2.83 .
8 N 1a 9 N 1a 2.82 .
8 N 1a 10 N 1a 2.77 .
8 N 1a 11 N 1a 2.80 .
8 N 1a 12 N 1a 3.24 .
9 N 1a 10 N 1a 3.63 .
9 N 1a 11 N 1a 3.01 .
9 N 1a 12 N 1a 2.88 .
10 N 1a 11 N 1a 2.82 .
10 N 1a 12 N 1a 3.01 .
11 N 1a 12 N 1a 2.60 .
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-1096889
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