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CO2

Alexandria ALEX

Alex-ID: agm070906783 · Space group: P4_332 (#212)

Basic Information

Formula
CO2
Alex-ID
agm070906783
Elements
2
Sites
12
Space group
P4_332 (#212)
Crystal system
cubic
Volume
333.62
ų
Cell a
6.9356
Å
Cell b
6.9356
Å
Cell c
6.9356
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CO2
C
4.00 · 33.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0367
eV/atom
Formation energy
-1.7327
eV/atom
Corrected total energy
-97.3530
eV
Raw total energy
-91.7347
eV

Electronic Structure

Indirect band gap
6.2356
eV
Direct band gap
6.3417
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_490_spg96

Decomposition

CO2

Computed at

2024-08-05 21:10:11.977399

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: agm070906783).

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 agm070906783
data_agm070906783
_cell_length_a     6.93562
_cell_length_b     6.93562
_cell_length_c     6.93562
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       333.62270
_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 0.62500 0.62500 0.62500 1.00000
  C2 C 0.87500 0.37500 0.12500 1.00000
  C3 C 0.37500 0.12500 0.87500 1.00000
  C4 C 0.12500 0.87500 0.37500 1.00000
  O1 O 0.72295 0.72295 0.72295 1.00000
  O2 O 0.77705 0.27705 0.22295 1.00000
  O3 O 0.27705 0.22295 0.77705 1.00000
  O4 O 0.22295 0.77705 0.27705 1.00000
  O5 O 0.97295 0.47295 0.02705 1.00000
  O6 O 0.52705 0.52705 0.52705 1.00000
  O7 O 0.47295 0.02705 0.97295 1.00000
  O8 O 0.02705 0.97295 0.47295 1.00000
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