Navigation

HEAS Data Platform · Materials Science Database

CO

Alexandria ALEX

Alex-ID: agm004449075 · Space group: P2_12_12_1 (#19)

Basic Information

Formula
CO
Alex-ID
agm004449075
Elements
2
Sites
16
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
418.99
ų
Cell a
7.5889
Å
Cell b
7.2438
Å
Cell c
7.6218
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CO
C
8.00 · 50.0%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.6677
eV/atom
Formation energy
-0.6593
eV/atom
Corrected total energy
-124.0049
eV
Raw total energy
-118.3866
eV

Electronic Structure

Indirect band gap
5.8438
eV
Direct band gap
5.8438
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2585_spg19

Decomposition

CO2 C

Computed at

2022-05-29 17:49:08.375385

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: agm004449075).

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 agm004449075
data_agm004449075
_cell_length_a     7.58894
_cell_length_b     7.24383
_cell_length_c     7.62182
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       418.99449
_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 0.44014 0.05394 0.64951 1.00000
  C2 C 0.94014 0.44606 0.35049 1.00000
  C3 C 0.55986 0.55394 0.85049 1.00000
  C4 C 0.05986 0.94606 0.14951 1.00000
  C5 C 0.37175 0.62838 0.42093 1.00000
  C6 C 0.87175 0.87162 0.57907 1.00000
  C7 C 0.62825 0.12838 0.07907 1.00000
  C8 C 0.12825 0.37162 0.92093 1.00000
  O1 O 0.84927 0.35653 0.43454 1.00000
  O2 O 0.34927 0.14347 0.56546 1.00000
  O3 O 0.15073 0.85653 0.06546 1.00000
  O4 O 0.65073 0.64347 0.93454 1.00000
  O5 O 0.54904 0.03444 0.17020 1.00000
  O6 O 0.04904 0.46556 0.82980 1.00000
  O7 O 0.45096 0.53444 0.32980 1.00000
  O8 O 0.95096 0.96556 0.67020 1.00000
Get direct link