Material:

CrN2

ID:

MMD-3621

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

6

Hermann-Mauguin

Pm

Hall

P -2y

Point group

m

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

10

Structure search

MP

Lattice parameters:

a (Å)

5.2682

b (Å)

5.9649

c (Å)

5.5804

α (deg.)

90.000

β (deg.)

108.208

γ (deg.)

90.000

Volume (Å3)

166.582

Density (g/cm3)

3.190

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

330.4 meV/atom

Formation energy above hull

684.1 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 1b 0.015505 0.500000 0.002775 0.00 . .
2 Cr 1b 0.538178 0.500000 0.528931 -0.00 . .
3 Cr 1a 0.945864 0.000000 0.226981 0.00 . .
4 Cr 1a 0.523867 0.000000 0.538077 -0.00 . .
5 N 1a 0.289460 0.000000 0.257329 0.00 . .
6 N 2c 0.458012 0.738638 0.661727 0.00 . .
7 N 2c 0.458012 0.261362 0.661727 0.00 . .
8 N 1b 0.910340 0.500000 0.683262 -0.00 . .
9 N 2c 0.871166 0.255860 0.079762 -0.00 . .
10 N 2c 0.871166 0.744140 0.079762 -0.00 . .
11 N 1a 0.833203 0.000000 0.490161 -0.00 . .
12 N 1b 0.357329 0.500000 0.206528 -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 1b 2 Cr 1b 3.03 .
1 Cr 1b 3 Cr 1a 3.30 .
1 Cr 1b 4 Cr 1a 4.26 .
1 Cr 1b 5 N 1a 3.42 .
1 Cr 1b 6 N 2c 3.28 .
1 Cr 1b 7 N 2c 3.28 .
1 Cr 1b 8 N 1b 1.69 .
1 Cr 1b 9 N 2c 1.76 .
1 Cr 1b 10 N 2c 1.76 .
1 Cr 1b 11 N 1a 4.04 .
1 Cr 1b 12 N 1b 1.80 .
2 Cr 1b 3 Cr 1a 4.26 .
2 Cr 1b 4 Cr 1a 2.98 .
2 Cr 1b 5 N 1a 3.42 .
2 Cr 1b 6 N 2c 1.72 .
2 Cr 1b 7 N 2c 1.72 .
2 Cr 1b 8 N 1b 1.88 .
2 Cr 1b 9 N 2c 3.36 .
2 Cr 1b 10 N 2c 3.36 .
2 Cr 1b 11 N 1a 3.40 .
2 Cr 1b 12 N 1b 1.75 .
3 Cr 1a 4 Cr 1a 3.00 .
3 Cr 1a 5 N 1a 1.76 .
3 Cr 1a 6 N 2c 3.39 .
3 Cr 1a 7 N 2c 3.39 .
3 Cr 1a 8 N 1b 3.96 .
3 Cr 1a 9 N 2c 1.72 .
3 Cr 1a 10 N 2c 1.72 .
3 Cr 1a 11 N 1a 1.75 .
3 Cr 1a 12 N 1b 3.71 .
4 Cr 1a 5 N 1a 1.66 .
4 Cr 1a 6 N 2c 1.78 .
4 Cr 1a 7 N 2c 1.78 .
4 Cr 1a 8 N 1b 3.56 .
4 Cr 1a 9 N 2c 3.37 .
4 Cr 1a 10 N 2c 3.37 .
4 Cr 1a 11 N 1a 1.73 .
4 Cr 1a 12 N 1b 3.47 .
5 N 1a 6 N 2c 2.66 .
5 N 1a 7 N 2c 2.66 .
5 N 1a 8 N 1b 4.38 .
5 N 1a 9 N 2c 2.61 .
5 N 1a 10 N 2c 2.61 .
5 N 1a 11 N 1a 2.75 .
5 N 1a 12 N 1b 3.03 .
6 N 2c 7 N 2c 2.85 .
6 N 2c 8 N 1b 2.75 .
6 N 2c 9 N 2c 3.91 .
6 N 2c 10 N 2c 2.65 .
6 N 2c 11 N 1a 2.90 .
6 N 2c 12 N 1b 2.81 .
7 N 2c 8 N 1b 2.75 .
7 N 2c 9 N 2c 2.65 .
7 N 2c 10 N 2c 3.91 .
7 N 2c 11 N 1a 2.90 .
7 N 2c 12 N 1b 2.81 .
8 N 1b 9 N 2c 2.71 .
8 N 1b 10 N 2c 2.71 .
8 N 1b 11 N 1a 3.15 .
8 N 1b 12 N 1b 3.13 .
9 N 2c 10 N 2c 2.91 .
9 N 2c 11 N 1a 2.81 .
9 N 2c 12 N 1b 2.84 .
10 N 2c 11 N 1a 2.81 .
10 N 2c 12 N 1b 2.84 .
11 N 1a 12 N 1b 3.90 .
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-1096896
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