Navigation

HEAS Data Platform · Materials Science Database

CrN2

Alexandria ALEX

Alex-ID: agm005228638 · Space group: C2 (#5)

Basic Information

Formula
CrN2
Alex-ID
agm005228638
Elements
2
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
201.32
ų
Cell a
5.8623
Å
Cell b
5.8623
Å
Cell c
5.9829
Å
α angle
89.21
°
β angle
89.21
°
γ angle
101.66
°

Composition

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

Energy & Stability

Energy above hull
0.5395
eV/atom
Formation energy
-0.0343
eV/atom
Corrected total energy
-102.5246
eV
Raw total energy
-102.5246
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0464
eV
DOS at Fermi level
2.7542
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2078_spg9

Decomposition

CrN2

Computed at

2024-10-06 04:23:10

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: agm005228638).

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 agm005228638
data_agm005228638
_cell_length_a     5.86228
_cell_length_b     5.86228
_cell_length_c     5.98286
_cell_angle_alpha  89.20602
_cell_angle_beta   89.20602
_cell_angle_gamma  101.66228
_cell_volume       201.31546
_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 0.27966 0.28035 0.25471 1.00000
  Cr2 Cr 0.71965 0.72034 0.74529 1.00000
  Cr3 Cr 0.84583 0.60315 0.24542 1.00000
  Cr4 Cr 0.39685 0.15417 0.75458 1.00000
  N1 N 0.24036 0.12572 0.50834 1.00000
  N2 N 0.87428 0.75964 0.49166 1.00000
  N3 N 0.07471 0.44369 0.25036 1.00000
  N4 N 0.55631 0.92529 0.74964 1.00000
  N5 N 0.24599 0.12065 0.00923 1.00000
  N6 N 0.87935 0.75401 0.99077 1.00000
  N7 N 0.56111 0.42632 0.75011 1.00000
  N8 N 0.57368 0.43889 0.24989 1.00000
Get direct link