Material:

CrN2

ID:

MMD-3616

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)

5.1684

b (Å)

7.5140

c (Å)

7.5644

α (deg.)

113.737

β (deg.)

102.575

γ (deg.)

102.813

Volume (Å3)

246.222

Density (g/cm3)

2.158

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

160.1 meV/atom

Formation energy above hull

513.9 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 0.554796 0.471611 0.849665 -0.00 . .
2 Cr 1a 0.187505 0.371330 0.439779 -0.00 . .
3 Cr 1a 0.184060 0.714167 0.834675 -0.00 . .
4 Cr 1a 0.552048 0.227363 0.126339 0.00 . .
5 N 1a 0.656075 0.353087 0.989964 0.00 . .
6 N 1a 0.171007 0.615092 0.579072 0.00 . .
7 N 1a 0.393935 0.637459 0.979096 0.00 . .
8 N 1a 0.312882 0.982564 0.956092 0.00 . .
9 N 1a 0.388460 0.362792 0.283116 -0.00 . .
10 N 1a 0.838396 0.215452 0.281243 -0.00 . .
11 N 1a 0.339838 0.280632 0.596378 0.00 . .
12 N 1a 0.852208 0.623601 0.841640 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 2.95 .
1 Cr 1a 3 Cr 1a 2.94 .
1 Cr 1a 4 Cr 1a 3.29 .
1 Cr 1a 5 N 1a 1.71 .
1 Cr 1a 6 N 1a 3.20 .
1 Cr 1a 7 N 1a 1.74 .
1 Cr 1a 8 N 1a 4.06 .
1 Cr 1a 9 N 1a 3.88 .
1 Cr 1a 10 N 1a 4.38 .
1 Cr 1a 11 N 1a 1.77 .
1 Cr 1a 12 N 1a 1.73 .
2 Cr 1a 3 Cr 1a 3.07 .
2 Cr 1a 4 Cr 1a 3.25 .
2 Cr 1a 5 N 1a 3.81 .
2 Cr 1a 6 N 1a 1.74 .
2 Cr 1a 7 N 1a 3.52 .
2 Cr 1a 8 N 1a 3.95 .
2 Cr 1a 9 N 1a 1.73 .
2 Cr 1a 10 N 1a 1.75 .
2 Cr 1a 11 N 1a 1.72 .
2 Cr 1a 12 N 1a 3.54 .
3 Cr 1a 4 Cr 1a 3.38 .
3 Cr 1a 5 N 1a 4.11 .
3 Cr 1a 6 N 1a 1.75 .
3 Cr 1a 7 N 1a 1.72 .
3 Cr 1a 8 N 1a 1.73 .
3 Cr 1a 9 N 1a 4.38 .
3 Cr 1a 10 N 1a 3.99 .
3 Cr 1a 11 N 1a 3.40 .
3 Cr 1a 12 N 1a 1.72 .
4 Cr 1a 5 N 1a 1.75 .
4 Cr 1a 6 N 1a 3.68 .
4 Cr 1a 7 N 1a 3.86 .
4 Cr 1a 8 N 1a 1.72 .
4 Cr 1a 9 N 1a 1.73 .
4 Cr 1a 10 N 1a 1.72 .
4 Cr 1a 11 N 1a 3.84 .
4 Cr 1a 12 N 1a 4.45 .
5 N 1a 6 N 1a 4.03 .
5 N 1a 7 N 1a 2.79 .
5 N 1a 8 N 1a 2.83 .
5 N 1a 9 N 1a 2.84 .
5 N 1a 10 N 1a 2.86 .
5 N 1a 11 N 1a 2.83 .
5 N 1a 12 N 1a 2.80 .
6 N 1a 7 N 1a 2.92 .
6 N 1a 8 N 1a 2.85 .
6 N 1a 9 N 1a 2.91 .
6 N 1a 10 N 1a 2.76 .
6 N 1a 11 N 1a 2.88 .
6 N 1a 12 N 1a 2.83 .
7 N 1a 8 N 1a 2.78 .
7 N 1a 9 N 1a 3.66 .
7 N 1a 10 N 1a 3.83 .
7 N 1a 11 N 1a 2.95 .
7 N 1a 12 N 1a 2.73 .
8 N 1a 9 N 1a 2.80 .
8 N 1a 10 N 1a 2.83 .
8 N 1a 11 N 1a 4.17 .
8 N 1a 12 N 1a 2.84 .
9 N 1a 10 N 1a 2.79 .
9 N 1a 11 N 1a 2.73 .
9 N 1a 12 N 1a 3.78 .
10 N 1a 11 N 1a 2.91 .
10 N 1a 12 N 1a 4.08 .
11 N 1a 12 N 1a 2.84 .
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-1096886
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