Material:

CrN2

ID:

MMD-3598

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)

5.2709

b (Å)

5.6174

c (Å)

7.5252

α (deg.)

70.566

β (deg.)

73.782

γ (deg.)

87.182

Volume (Å3)

201.522

Density (g/cm3)

2.637

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

188.2 meV/atom

Formation energy above hull

541.9 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 0.433620 0.087916 0.874634 -0.00 . .
2 Cr 1a 0.893515 0.050744 0.216830 0.00 . .
3 Cr 1a 0.500593 0.150365 0.522743 0.00 . .
4 Cr 1a 0.884494 0.430380 0.938315 -0.00 . .
5 N 1a 0.184328 0.189641 0.363965 -0.00 . .
6 N 1a 0.362949 0.871838 0.945545 0.00 . .
7 N 1a 0.434014 0.935826 0.615346 0.00 . .
8 N 1a 0.709773 0.052588 0.374929 -0.00 . .
9 N 1a 0.167114 0.293760 0.905885 0.00 . .
10 N 1a 0.942252 0.733389 0.097148 -0.00 . .
11 N 1a 0.755408 0.231176 0.050479 0.00 . .
12 N 1a 0.654993 0.417879 0.717432 -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 3.22 .
1 Cr 1a 3 Cr 1a 2.48 .
1 Cr 1a 4 Cr 1a 3.36 .
1 Cr 1a 5 N 1a 3.77 .
1 Cr 1a 6 N 1a 1.18 .
1 Cr 1a 7 N 1a 2.38 .
1 Cr 1a 8 N 1a 3.70 .
1 Cr 1a 9 N 1a 1.79 .
1 Cr 1a 10 N 1a 3.06 .
1 Cr 1a 11 N 1a 2.72 .
1 Cr 1a 12 N 1a 2.04 .
2 Cr 1a 3 Cr 1a 2.83 .
2 Cr 1a 4 Cr 1a 2.45 .
2 Cr 1a 5 N 1a 2.41 .
2 Cr 1a 6 N 1a 3.10 .
2 Cr 1a 7 N 1a 3.18 .
2 Cr 1a 8 N 1a 1.31 .
2 Cr 1a 9 N 1a 2.37 .
2 Cr 1a 10 N 1a 2.22 .
2 Cr 1a 11 N 1a 1.65 .
2 Cr 1a 12 N 1a 4.15 .
3 Cr 1a 4 Cr 1a 4.08 .
3 Cr 1a 5 N 1a 2.27 .
3 Cr 1a 6 N 1a 2.93 .
3 Cr 1a 7 N 1a 1.19 .
3 Cr 1a 8 N 1a 1.55 .
3 Cr 1a 9 N 1a 3.26 .
3 Cr 1a 10 N 1a 4.00 .
3 Cr 1a 11 N 1a 3.31 .
3 Cr 1a 12 N 1a 2.71 .
4 Cr 1a 5 N 1a 3.78 .
4 Cr 1a 6 N 1a 3.61 .
4 Cr 1a 7 N 1a 3.83 .
4 Cr 1a 8 N 1a 3.16 .
4 Cr 1a 9 N 1a 1.64 .
4 Cr 1a 10 N 1a 2.45 .
4 Cr 1a 11 N 1a 1.25 .
4 Cr 1a 12 N 1a 2.33 .
5 N 1a 6 N 1a 3.99 .
5 N 1a 7 N 1a 2.60 .
5 N 1a 8 N 1a 2.62 .
5 N 1a 9 N 1a 3.33 .
5 N 1a 10 N 1a 3.46 .
5 N 1a 11 N 1a 3.23 .
5 N 1a 12 N 1a 3.78 .
6 N 1a 7 N 1a 2.31 .
6 N 1a 8 N 1a 3.96 .
6 N 1a 9 N 1a 2.50 .
6 N 1a 10 N 1a 2.23 .
6 N 1a 11 N 1a 3.37 .
6 N 1a 12 N 1a 3.20 .
7 N 1a 8 N 1a 1.91 .
7 N 1a 9 N 1a 3.43 .
7 N 1a 10 N 1a 3.67 .
7 N 1a 11 N 1a 3.91 .
7 N 1a 12 N 1a 3.02 .
8 N 1a 9 N 1a 3.53 .
8 N 1a 10 N 1a 3.15 .
8 N 1a 11 N 1a 2.26 .
8 N 1a 12 N 1a 3.61 .
9 N 1a 10 N 1a 3.13 .
9 N 1a 11 N 1a 2.13 .
9 N 1a 12 N 1a 2.57 .
10 N 1a 11 N 1a 2.86 .
10 N 1a 12 N 1a 4.25 .
11 N 1a 12 N 1a 2.57 .
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-1016063
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