Material:

CrN2

ID:

MMD-3591

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

3

Hermann-Mauguin

P2

Hall

P 2y

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

7

Structure search

MP

Lattice parameters:

a (Å)

4.5618

b (Å)

4.6065

c (Å)

8.2060

α (deg.)

90.000

β (deg.)

96.329

γ (deg.)

90.000

Volume (Å3)

171.391

Density (g/cm3)

3.101

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

367.8 meV/atom

Formation energy above hull

721.6 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 2e 0.177996 0.015466 0.682134 -0.00 . .
2 Cr 2e 0.822004 0.015466 0.317866 -0.00 . .
3 Cr 2e 0.396945 0.418365 0.187710 0.00 . .
4 Cr 2e 0.603055 0.418365 0.812290 0.00 . .
5 N 2e 0.072256 0.237912 0.210873 -0.00 . .
6 N 2e 0.927744 0.237912 0.789127 -0.00 . .
7 N 1c 0.500000 0.310559 0.000000 -0.00 . .
8 N 2e 0.399383 0.271321 0.627755 0.00 . .
9 N 2e 0.600617 0.271321 0.372245 0.00 . .
10 N 1b 0.000000 0.878703 0.500000 0.00 . .
11 N 2e 0.555551 0.759145 0.221781 -0.00 . .
12 N 2e 0.444449 0.759145 0.778219 -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 2e 2 Cr 2e 3.24 .
1 Cr 2e 3 Cr 2e 4.55 .
1 Cr 2e 4 Cr 2e 2.81 .
1 Cr 2e 5 N 2e 3.98 .
1 Cr 2e 6 N 2e 1.83 .
1 Cr 2e 7 N 1c 3.16 .
1 Cr 2e 8 N 2e 1.65 .
1 Cr 2e 9 N 2e 3.56 .
1 Cr 2e 10 N 1b 1.74 .
1 Cr 2e 11 N 2e 4.48 .
1 Cr 2e 12 N 2e 1.81 .
2 Cr 2e 3 Cr 2e 2.81 .
2 Cr 2e 4 Cr 2e 4.55 .
2 Cr 2e 5 N 2e 1.83 .
2 Cr 2e 6 N 2e 3.98 .
2 Cr 2e 7 N 1c 3.16 .
2 Cr 2e 8 N 2e 3.56 .
2 Cr 2e 9 N 2e 1.65 .
2 Cr 2e 10 N 1b 1.74 .
2 Cr 2e 11 N 2e 1.81 .
2 Cr 2e 12 N 2e 4.48 .
3 Cr 2e 4 Cr 2e 3.32 .
3 Cr 2e 5 N 2e 1.73 .
3 Cr 2e 6 N 2e 3.80 .
3 Cr 2e 7 N 1c 1.73 .
3 Cr 2e 8 N 2e 3.67 .
3 Cr 2e 9 N 2e 1.82 .
3 Cr 2e 10 N 1b 3.92 .
3 Cr 2e 11 N 2e 1.74 .
3 Cr 2e 12 N 2e 3.74 .
4 Cr 2e 5 N 2e 3.80 .
4 Cr 2e 6 N 2e 1.73 .
4 Cr 2e 7 N 1c 1.73 .
4 Cr 2e 8 N 2e 1.82 .
4 Cr 2e 9 N 2e 3.67 .
4 Cr 2e 10 N 1b 3.92 .
4 Cr 2e 11 N 2e 3.74 .
4 Cr 2e 12 N 2e 1.74 .
5 N 2e 6 N 2e 3.45 .
5 N 2e 7 N 1c 2.77 .
5 N 2e 8 N 2e 3.58 .
5 N 2e 9 N 2e 2.62 .
5 N 2e 10 N 1b 2.94 .
5 N 2e 11 N 2e 3.11 .
5 N 2e 12 N 2e 4.66 .
6 N 2e 7 N 1c 2.77 .
6 N 2e 8 N 2e 2.62 .
6 N 2e 9 N 2e 3.58 .
6 N 2e 10 N 1b 2.94 .
6 N 2e 11 N 2e 4.66 .
6 N 2e 12 N 2e 3.11 .
7 N 1c 8 N 2e 3.04 .
7 N 1c 9 N 2e 3.04 .
7 N 1c 10 N 1b 4.89 .
7 N 1c 11 N 2e 2.75 .
7 N 1c 12 N 2e 2.75 .
8 N 2e 9 N 2e 2.38 .
8 N 2e 10 N 1b 2.70 .
8 N 2e 11 N 2e 4.14 .
8 N 2e 12 N 2e 2.56 .
9 N 2e 10 N 1b 2.70 .
9 N 2e 11 N 2e 2.56 .
9 N 2e 12 N 2e 4.14 .
10 N 1b 11 N 2e 2.93 .
10 N 1b 12 N 2e 2.93 .
11 N 2e 12 N 2e 3.62 .
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-1015567
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