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CO

Alexandria ALEX

Alex-ID: agm005492791 · Space group: Pnma (#62)

Basic Information

Formula
CO
Alex-ID
agm005492791
Elements
2
Sites
8
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
207.70
ų
Cell a
4.3033
Å
Cell b
6.1182
Å
Cell c
7.8888
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CO
C
4.00 · 50.0%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.6680
eV/atom
Formation energy
-0.6590
eV/atom
Corrected total energy
-62.0007
eV
Raw total energy
-59.1915
eV

Electronic Structure

Indirect band gap
5.7690
eV
Direct band gap
5.8576
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1577_spg19

Decomposition

CO2 C

Computed at

2023-03-18 17:05:28.880274

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: agm005492791).

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 agm005492791
data_agm005492791
_cell_length_a     4.30330
_cell_length_b     6.11824
_cell_length_c     7.88877
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       207.70027
_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
  C1 C 0.54264 0.50155 0.63836 1.00000
  C2 C 0.04264 0.99845 0.36164 1.00000
  C3 C 0.45736 0.00155 0.86164 1.00000
  C4 C 0.95736 0.49845 0.13836 1.00000
  O1 O 0.87516 0.00183 0.47410 1.00000
  O2 O 0.37516 0.49817 0.52590 1.00000
  O3 O 0.12484 0.50183 0.02590 1.00000
  O4 O 0.62484 0.99817 0.97410 1.00000
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