Material:

CrN2

ID:

MMD-3623

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)

5.2869

b (Å)

5.7327

c (Å)

6.5757

α (deg.)

90.542

β (deg.)

92.046

γ (deg.)

91.248

Volume (Å3)

199.116

Density (g/cm3)

2.669

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

230.8 meV/atom

Formation energy above hull

584.5 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 1a 0.200391 0.242850 0.113120 -0.00 . .
2 Cr 1a 0.867796 0.488115 0.839000 0.00 . .
3 Cr 1a 0.484581 0.734532 0.112431 -0.00 . .
4 Cr 1a 0.347777 0.494716 0.508469 0.00 . .
5 N 1a 0.345782 0.991202 0.035904 0.00 . .
6 N 1a 0.624147 0.434557 0.678589 -0.00 . .
7 N 1a 0.323347 0.493787 0.008855 -0.00 . .
8 N 1a 0.221536 0.250341 0.378951 -0.00 . .
9 N 1a 0.473770 0.729234 0.380269 -0.00 . .
10 N 1a 0.775928 0.717570 0.005757 -0.00 . .
11 N 1a 0.897818 0.244145 0.002892 -0.00 . .
12 N 1a 0.118446 0.569659 0.667182 -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 2.87 .
1 Cr 1a 3 Cr 1a 3.17 .
1 Cr 1a 4 Cr 1a 3.03 .
1 Cr 1a 5 N 1a 1.73 .
1 Cr 1a 6 N 1a 3.85 .
1 Cr 1a 7 N 1a 1.72 .
1 Cr 1a 8 N 1a 1.75 .
1 Cr 1a 9 N 1a 3.54 .
1 Cr 1a 10 N 1a 3.62 .
1 Cr 1a 11 N 1a 1.73 .
1 Cr 1a 12 N 1a 3.51 .
2 Cr 1a 3 Cr 1a 3.11 .
2 Cr 1a 4 Cr 1a 3.40 .
2 Cr 1a 5 N 1a 3.97 .
2 Cr 1a 6 N 1a 1.66 .
2 Cr 1a 7 N 1a 2.62 .
2 Cr 1a 8 N 1a 3.87 .
2 Cr 1a 9 N 1a 3.89 .
2 Cr 1a 10 N 1a 1.79 .
2 Cr 1a 11 N 1a 1.78 .
2 Cr 1a 12 N 1a 1.83 .
3 Cr 1a 4 Cr 1a 3.06 .
3 Cr 1a 5 N 1a 1.73 .
3 Cr 1a 6 N 1a 3.43 .
3 Cr 1a 7 N 1a 1.73 .
3 Cr 1a 8 N 1a 3.58 .
3 Cr 1a 9 N 1a 1.76 .
3 Cr 1a 10 N 1a 1.72 .
3 Cr 1a 11 N 1a 3.68 .
3 Cr 1a 12 N 1a 3.56 .
4 Cr 1a 5 N 1a 4.22 .
4 Cr 1a 6 N 1a 1.85 .
4 Cr 1a 7 N 1a 3.28 .
4 Cr 1a 8 N 1a 1.74 .
4 Cr 1a 9 N 1a 1.73 .
4 Cr 1a 10 N 1a 4.09 .
4 Cr 1a 11 N 1a 4.24 .
4 Cr 1a 12 N 1a 1.69 .
5 N 1a 6 N 1a 3.79 .
5 N 1a 7 N 1a 2.86 .
5 N 1a 8 N 1a 2.79 .
5 N 1a 9 N 1a 2.80 .
5 N 1a 10 N 1a 2.80 .
5 N 1a 11 N 1a 2.81 .
5 N 1a 12 N 1a 3.57 .
6 N 1a 7 N 1a 2.76 .
6 N 1a 8 N 1a 3.02 .
6 N 1a 9 N 1a 2.71 .
6 N 1a 10 N 1a 2.77 .
6 N 1a 11 N 1a 2.78 .
6 N 1a 12 N 1a 2.71 .
7 N 1a 8 N 1a 2.88 .
7 N 1a 9 N 1a 2.86 .
7 N 1a 10 N 1a 2.69 .
7 N 1a 11 N 1a 2.64 .
7 N 1a 12 N 1a 2.51 .
8 N 1a 9 N 1a 3.03 .
8 N 1a 10 N 1a 4.33 .
8 N 1a 11 N 1a 2.96 .
8 N 1a 12 N 1a 2.70 .
9 N 1a 10 N 1a 2.98 .
9 N 1a 11 N 1a 4.41 .
9 N 1a 12 N 1a 2.85 .
10 N 1a 11 N 1a 2.80 .
10 N 1a 12 N 1a 3.05 .
11 N 1a 12 N 1a 3.14 .
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-1096900
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