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H2CO2

Alexandria ALEX

Alex-ID: agm005282949 · Space group: Pna2_1 (#33)

Alexandria Database API

Basic Information

Formula
H2CO2
Alex-ID
agm005282949
Elements
3
Sites
20
Space group
Pna2_1 (#33)
Crystal system
orthorhombic
Volume
240.58
ų
Cell a
3.8321
Å
Cell b
8.0133
Å
Cell c
7.8345
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H2CO2
H
8.00 · 40.0%
C
4.00 · 20.0%
O
8.00 · 40.0%

Energy & Stability

Energy above hull
0.1415
eV/atom
Formation energy
-1.2188
eV/atom
Corrected total energy
-126.8559
eV
Raw total energy
-121.2376
eV

Electronic Structure

Indirect band gap
4.9569
eV
Direct band gap
5.0691
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3938_spg33

Decomposition

CO2 C H2O

Computed at

2023-05-08 02:36:25.561520

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: agm005282949).

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 agm005282949
data_agm005282949
_cell_length_a     3.83214
_cell_length_b     8.01325
_cell_length_c     7.83452
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       240.58193
_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
  H1 H 0.51243 0.78337 0.45440 1.00000
  H2 H 0.48757 0.28337 0.54560 1.00000
  H3 H 0.01243 0.28337 0.04560 1.00000
  H4 H 0.98757 0.78337 0.95440 1.00000
  H5 H 0.14540 0.09492 0.64551 1.00000
  H6 H 0.85460 0.59492 0.35449 1.00000
  H7 H 0.64540 0.59492 0.85449 1.00000
  H8 H 0.35460 0.09492 0.14551 1.00000
  C1 C 0.40708 0.18330 0.45700 1.00000
  C2 C 0.59292 0.68330 0.54300 1.00000
  C3 C 0.90708 0.68330 0.04300 1.00000
  C4 C 0.09292 0.18330 0.95700 1.00000
  O1 O 0.50112 0.18516 0.30624 1.00000
  O2 O 0.49888 0.68516 0.69376 1.00000
  O3 O 0.00112 0.68516 0.19376 1.00000
  O4 O 0.99888 0.18516 0.80624 1.00000
  O5 O 0.21146 0.06427 0.52221 1.00000
  O6 O 0.78854 0.56427 0.47779 1.00000
  O7 O 0.71146 0.56427 0.97779 1.00000
  O8 O 0.28854 0.06427 0.02221 1.00000
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