Material:

CrN2

ID:

MMD-3600

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

monoclinic

Space group number

4

Hermann-Mauguin

P2_1

Hall

P 2yb

Point group

2

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

6

Structure search

MP

Lattice parameters:

a (Å)

5.6034

b (Å)

8.9695

c (Å)

5.6227

α (deg.)

90.000

β (deg.)

119.306

γ (deg.)

90.000

Volume (Å3)

246.428

Density (g/cm3)

2.157

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

86.7 meV/atom

Formation energy above hull

440.5 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 2a 0.625133 0.811030 0.356169 0.00 . .
2 Cr 2a 0.374867 0.311030 0.643831 0.00 . .
3 Cr 2a 0.709379 0.189081 0.310042 0.00 . .
4 Cr 2a 0.290621 0.689081 0.689958 0.00 . .
5 N 2a 0.335016 0.495595 0.665306 -0.00 . .
6 N 2a 0.664984 0.995595 0.334694 -0.00 . .
7 N 2a 0.553057 0.238607 0.971750 0.00 . .
8 N 2a 0.446943 0.738607 0.028250 0.00 . .
9 N 2a 0.945017 0.730801 0.531153 -0.00 . .
10 N 2a 0.054983 0.230801 0.468847 -0.00 . .
11 N 2a 0.558895 0.276187 0.469479 -0.00 . .
12 N 2a 0.441105 0.776187 0.530521 -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 2a 2 Cr 2a 5.19 .
1 Cr 2a 3 Cr 2a 3.45 .
1 Cr 2a 4 Cr 2a 3.42 .
1 Cr 2a 5 N 2a 4.05 .
1 Cr 2a 6 N 2a 1.68 .
1 Cr 2a 7 N 2a 4.32 .
1 Cr 2a 8 N 2a 1.74 .
1 Cr 2a 9 N 2a 1.72 .
1 Cr 2a 10 N 2a 4.35 .
1 Cr 2a 11 N 2a 4.26 .
1 Cr 2a 12 N 2a 1.76 .
2 Cr 2a 3 Cr 2a 3.42 .
2 Cr 2a 4 Cr 2a 3.45 .
2 Cr 2a 5 N 2a 1.68 .
2 Cr 2a 6 N 2a 4.05 .
2 Cr 2a 7 N 2a 1.74 .
2 Cr 2a 8 N 2a 4.32 .
2 Cr 2a 9 N 2a 4.35 .
2 Cr 2a 10 N 2a 1.72 .
2 Cr 2a 11 N 2a 1.76 .
2 Cr 2a 12 N 2a 4.26 .
3 Cr 2a 4 Cr 2a 5.34 .
3 Cr 2a 5 N 2a 4.12 .
3 Cr 2a 6 N 2a 1.77 .
3 Cr 2a 7 N 2a 1.72 .
3 Cr 2a 8 N 2a 4.33 .
3 Cr 2a 9 N 2a 4.31 .
3 Cr 2a 10 N 2a 1.73 .
3 Cr 2a 11 N 2a 1.69 .
3 Cr 2a 12 N 2a 4.40 .
4 Cr 2a 5 N 2a 1.77 .
4 Cr 2a 6 N 2a 4.12 .
4 Cr 2a 7 N 2a 4.33 .
4 Cr 2a 8 N 2a 1.72 .
4 Cr 2a 9 N 2a 1.73 .
4 Cr 2a 10 N 2a 4.31 .
4 Cr 2a 11 N 2a 4.40 .
4 Cr 2a 12 N 2a 1.69 .
5 N 2a 6 N 2a 5.51 .
5 N 2a 7 N 2a 2.78 .
5 N 2a 8 N 2a 2.84 .
5 N 2a 9 N 2a 2.86 .
5 N 2a 10 N 2a 2.76 .
5 N 2a 11 N 2a 2.83 .
5 N 2a 12 N 2a 2.78 .
6 N 2a 7 N 2a 2.84 .
6 N 2a 8 N 2a 2.78 .
6 N 2a 9 N 2a 2.76 .
6 N 2a 10 N 2a 2.86 .
6 N 2a 11 N 2a 2.78 .
6 N 2a 12 N 2a 2.83 .
7 N 2a 8 N 2a 4.56 .
7 N 2a 9 N 2a 5.24 .
7 N 2a 10 N 2a 2.83 .
7 N 2a 11 N 2a 2.80 .
7 N 2a 12 N 2a 4.71 .
8 N 2a 9 N 2a 2.83 .
8 N 2a 10 N 2a 5.24 .
8 N 2a 11 N 2a 4.71 .
8 N 2a 12 N 2a 2.80 .
9 N 2a 10 N 2a 4.56 .
9 N 2a 11 N 2a 4.55 .
9 N 2a 12 N 2a 2.81 .
10 N 2a 11 N 2a 2.81 .
10 N 2a 12 N 2a 4.55 .
11 N 2a 12 N 2a 4.57 .
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-1016070
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