Material:

CrN2

ID:

MMD-3631

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

orthorhombic

Space group number

33

Hermann-Mauguin

Pna2_1

Hall

P 2c -2n

Point group

mm2

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

3

Structure search

MP

Lattice parameters:

a (Å)

5.6553

b (Å)

7.8569

c (Å)

5.5639

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

247.222

Density (g/cm3)

2.150

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

92.6 meV/atom

Formation energy above hull

446.4 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 4a 0.997055 0.531004 0.871671 0.00 . .
2 Cr 4a 0.497055 0.468996 0.128329 0.00 . .
3 Cr 4a 0.497055 0.968996 0.371671 -0.00 . .
4 Cr 4a 0.997055 0.031004 0.628329 -0.00 . .
5 N 4a 0.261312 0.497568 0.999128 -0.00 . .
6 N 4a 0.761312 0.502432 0.000872 -0.00 . .
7 N 4a 0.761312 0.002432 0.499128 -0.00 . .
8 N 4a 0.261312 0.997568 0.500872 -0.00 . .
9 N 4a 0.491643 0.691361 0.276584 -0.00 . .
10 N 4a 0.991643 0.308639 0.723416 -0.00 . .
11 N 4a 0.991643 0.808639 0.776584 0.00 . .
12 N 4a 0.491643 0.191361 0.223416 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 4a 2 Cr 4a 3.21 .
1 Cr 4a 3 Cr 4a 5.25 .
1 Cr 4a 4 Cr 4a 4.16 .
1 Cr 4a 5 N 4a 1.67 .
1 Cr 4a 6 N 4a 1.53 .
1 Cr 4a 7 N 4a 4.45 .
1 Cr 4a 8 N 4a 4.46 .
1 Cr 4a 9 N 4a 3.81 .
1 Cr 4a 10 N 4a 1.93 .
1 Cr 4a 11 N 4a 2.24 .
1 Cr 4a 12 N 4a 4.33 .
2 Cr 4a 3 Cr 4a 4.16 .
2 Cr 4a 4 Cr 4a 5.25 .
2 Cr 4a 5 N 4a 1.53 .
2 Cr 4a 6 N 4a 1.67 .
2 Cr 4a 7 N 4a 4.46 .
2 Cr 4a 8 N 4a 4.45 .
2 Cr 4a 9 N 4a 1.93 .
2 Cr 4a 10 N 4a 3.81 .
2 Cr 4a 11 N 4a 4.33 .
2 Cr 4a 12 N 4a 2.24 .
3 Cr 4a 4 Cr 4a 3.21 .
3 Cr 4a 5 N 4a 4.45 .
3 Cr 4a 6 N 4a 4.46 .
3 Cr 4a 7 N 4a 1.67 .
3 Cr 4a 8 N 4a 1.53 .
3 Cr 4a 9 N 4a 2.24 .
3 Cr 4a 10 N 4a 4.33 .
3 Cr 4a 11 N 4a 3.81 .
3 Cr 4a 12 N 4a 1.93 .
4 Cr 4a 5 N 4a 4.46 .
4 Cr 4a 6 N 4a 4.45 .
4 Cr 4a 7 N 4a 1.53 .
4 Cr 4a 8 N 4a 1.67 .
4 Cr 4a 9 N 4a 4.33 .
4 Cr 4a 10 N 4a 2.24 .
4 Cr 4a 11 N 4a 1.93 .
4 Cr 4a 12 N 4a 3.81 .
5 N 4a 6 N 4a 2.83 .
5 N 4a 7 N 4a 5.56 .
5 N 4a 8 N 4a 4.81 .
5 N 4a 9 N 4a 2.53 .
5 N 4a 10 N 4a 2.62 .
5 N 4a 11 N 4a 3.14 .
5 N 4a 12 N 4a 3.01 .
6 N 4a 7 N 4a 4.81 .
6 N 4a 8 N 4a 5.56 .
6 N 4a 9 N 4a 2.62 .
6 N 4a 10 N 4a 2.53 .
6 N 4a 11 N 4a 3.01 .
6 N 4a 12 N 4a 3.14 .
7 N 4a 8 N 4a 2.83 .
7 N 4a 9 N 4a 3.14 .
7 N 4a 10 N 4a 3.01 .
7 N 4a 11 N 4a 2.53 .
7 N 4a 12 N 4a 2.62 .
8 N 4a 9 N 4a 3.01 .
8 N 4a 10 N 4a 3.14 .
8 N 4a 11 N 4a 2.62 .
8 N 4a 12 N 4a 2.53 .
9 N 4a 10 N 4a 4.82 .
9 N 4a 11 N 4a 4.07 .
9 N 4a 12 N 4a 3.94 .
10 N 4a 11 N 4a 3.94 .
10 N 4a 12 N 4a 4.07 .
11 N 4a 12 N 4a 4.82 .
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-1096913
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