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CrN2

Alexandria ALEX

Alex-ID: agm005250012 · Space group: Ibam (#72)

Basic Information

Formula
CrN2
Alex-ID
agm005250012
Elements
2
Sites
18
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
321.08
ų
Cell a
8.1615
Å
Cell b
8.1615
Å
Cell c
9.6316
Å
α angle
53.80
°
β angle
53.80
°
γ angle
40.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrN2
Cr
6.00 · 33.3%
N
12.00 · 66.7%

Energy & Stability

Energy above hull
0.4570
eV/atom
Formation energy
-0.1168
eV/atom
Corrected total energy
-155.2715
eV
Raw total energy
-155.2714
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0448
eV
DOS at Fermi level
2.8606
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_6090_spg72

Decomposition

CrN2

Computed at

2023-05-07 16:40:50.287856

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: agm005250012).

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 agm005250012
data_agm005250012
_cell_length_a     8.16149
_cell_length_b     8.16149
_cell_length_c     9.63158
_cell_angle_alpha  53.80353
_cell_angle_beta   53.80353
_cell_angle_gamma  40.05208
_cell_volume       321.08464
_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 0.99889 0.00111 0.75000 1.00000
  Cr2 Cr 0.00111 0.99889 0.25000 1.00000
  Cr3 Cr 0.38383 0.95215 0.33208 1.00000
  Cr4 Cr 0.04785 0.61617 0.16792 1.00000
  Cr5 Cr 0.61617 0.04785 0.66792 1.00000
  Cr6 Cr 0.95215 0.38383 0.83208 1.00000
  N1 N 0.26955 0.26647 0.23147 1.00000
  N2 N 0.73353 0.73045 0.26853 1.00000
  N3 N 0.73045 0.73353 0.76853 1.00000
  N4 N 0.26647 0.26955 0.73147 1.00000
  N5 N 0.25767 0.91287 0.56028 1.00000
  N6 N 0.08713 0.74233 0.93972 1.00000
  N7 N 0.74233 0.08713 0.43972 1.00000
  N8 N 0.91287 0.25767 0.06028 1.00000
  N9 N 0.25962 0.91029 0.26992 1.00000
  N10 N 0.08971 0.74038 0.23008 1.00000
  N11 N 0.74038 0.08971 0.73008 1.00000
  N12 N 0.91029 0.25962 0.76992 1.00000
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