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CO

Alexandria ALEX

Alex-ID: agm004449073 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
CO
Alex-ID
agm004449073
Elements
2
Sites
32
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
252.03
ų
Cell a
6.6936
Å
Cell b
9.9854
Å
Cell c
3.7708
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CO
C
16.00 · 50.0%
O
16.00 · 50.0%

Energy & Stability

Energy above hull
1.4669
eV/atom
Formation energy
0.1399
eV/atom
Corrected total energy
-222.4375
eV
Raw total energy
-211.2009
eV

Electronic Structure

Indirect band gap
0.2020
eV
Direct band gap
0.2020
eV
DOS at Fermi level
0.7618
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2458_spg70

Decomposition

CO2 C

Computed at

2022-05-29 16:29:07.295038

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: agm004449073).

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 agm004449073
data_agm004449073
_cell_length_a     6.69358
_cell_length_b     9.98540
_cell_length_c     3.77082
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       252.03412
_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 0.00000 0.82873 0.00000 1.00000
  C2 C 0.00000 0.17127 0.00000 1.00000
  C3 C 0.25000 0.92127 0.25000 1.00000
  C4 C 0.25000 0.57873 0.25000 1.00000
  C5 C 0.00000 0.32873 0.50000 1.00000
  C6 C 0.00000 0.67127 0.50000 1.00000
  C7 C 0.25000 0.42127 0.75000 1.00000
  C8 C 0.25000 0.07873 0.75000 1.00000
  C9 C 0.50000 0.82873 0.50000 1.00000
  C10 C 0.50000 0.17127 0.50000 1.00000
  C11 C 0.75000 0.92127 0.75000 1.00000
  C12 C 0.75000 0.57873 0.75000 1.00000
  C13 C 0.50000 0.32873 0.00000 1.00000
  C14 C 0.50000 0.67127 0.00000 1.00000
  C15 C 0.75000 0.42127 0.25000 1.00000
  C16 C 0.75000 0.07873 0.25000 1.00000
  O1 O 0.66376 0.00000 0.00000 1.00000
  O2 O 0.33624 0.00000 0.00000 1.00000
  O3 O 0.58624 0.75000 0.25000 1.00000
  O4 O 0.91376 0.75000 0.25000 1.00000
  O5 O 0.66376 0.50000 0.50000 1.00000
  O6 O 0.33624 0.50000 0.50000 1.00000
  O7 O 0.58624 0.25000 0.75000 1.00000
  O8 O 0.91376 0.25000 0.75000 1.00000
  O9 O 0.16376 0.00000 0.50000 1.00000
  O10 O 0.83624 0.00000 0.50000 1.00000
  O11 O 0.08624 0.75000 0.75000 1.00000
  O12 O 0.41376 0.75000 0.75000 1.00000
  O13 O 0.16376 0.50000 0.00000 1.00000
  O14 O 0.83624 0.50000 0.00000 1.00000
  O15 O 0.08624 0.25000 0.25000 1.00000
  O16 O 0.41376 0.25000 0.25000 1.00000
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