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CrN2

Alexandria ALEX

Alex-ID: agm070901897 · Space group: P4_332 (#212)

Basic Information

Formula
CrN2
Alex-ID
agm070901897
Elements
2
Sites
12
Space group
P4_332 (#212)
Crystal system
cubic
Volume
171.68
ų
Cell a
5.5579
Å
Cell b
5.5579
Å
Cell c
5.5579
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrN2
Cr
4.00 · 33.3%
N
8.00 · 66.7%

Energy & Stability

Energy above hull
0.8629
eV/atom
Formation energy
0.2891
eV/atom
Corrected total energy
-98.6435
eV
Raw total energy
-98.6435
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6847
Total magnetisation
12.1225
μB

Additional Information

Prototype ID

AB2_401_spg62

Decomposition

CrN2

Computed at

2024-08-14 11:22:15.212088

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm070901897).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm070901897
data_agm070901897
_cell_length_a     5.55786
_cell_length_b     5.55786
_cell_length_c     5.55786
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       171.68119
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cr1 Cr 0.62500 0.62500 0.62500 1.00000
  Cr2 Cr 0.87500 0.37500 0.12500 1.00000
  Cr3 Cr 0.37500 0.12500 0.87500 1.00000
  Cr4 Cr 0.12500 0.87500 0.37500 1.00000
  N1 N 0.19299 0.19299 0.19299 1.00000
  N2 N 0.30701 0.80701 0.69299 1.00000
  N3 N 0.80701 0.69299 0.30701 1.00000
  N4 N 0.69299 0.30701 0.80701 1.00000
  N5 N 0.44299 0.94299 0.55701 1.00000
  N6 N 0.05701 0.05701 0.05701 1.00000
  N7 N 0.94299 0.55701 0.44299 1.00000
  N8 N 0.55701 0.44299 0.94299 1.00000
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