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H2CO2

Alexandria ALEX

Alex-ID: agm005223395 · Space group: Pnma (#62)

Basic Information

Formula
H2CO2
Alex-ID
agm005223395
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
227.73
ų
Cell a
4.0567
Å
Cell b
6.5101
Å
Cell c
8.6229
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
0.1300
eV/atom
Formation energy
-1.2304
eV/atom
Corrected total energy
-127.0864
eV
Raw total energy
-121.4680
eV

Electronic Structure

Indirect band gap
4.8944
eV
Direct band gap
4.9097
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3937_spg62

Decomposition

CO2 C H2O

Computed at

2023-05-08 02:55:08.792567

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: agm005223395).

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 agm005223395
data_agm005223395
_cell_length_a     4.05674
_cell_length_b     6.51012
_cell_length_c     8.62295
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       227.73110
_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 0.99970 0.65502 0.38253 1.00000
  H2 H 0.00030 0.15502 0.61747 1.00000
  H3 H 0.49970 0.15502 0.11747 1.00000
  H4 H 0.50030 0.65502 0.88253 1.00000
  H5 H 0.30665 0.15503 0.82823 1.00000
  H6 H 0.69335 0.65503 0.17177 1.00000
  H7 H 0.80665 0.65503 0.67177 1.00000
  H8 H 0.19335 0.15503 0.32823 1.00000
  C1 C 0.27073 0.15501 0.60163 1.00000
  C2 C 0.72927 0.65501 0.39837 1.00000
  C3 C 0.77073 0.65501 0.89837 1.00000
  C4 C 0.22927 0.15501 0.10163 1.00000
  O1 O 0.40130 0.15508 0.47146 1.00000
  O2 O 0.59870 0.65508 0.52854 1.00000
  O3 O 0.90130 0.65508 0.02854 1.00000
  O4 O 0.09870 0.15508 0.97146 1.00000
  O5 O 0.45041 0.15499 0.72776 1.00000
  O6 O 0.54959 0.65499 0.27224 1.00000
  O7 O 0.95041 0.65499 0.77224 1.00000
  O8 O 0.04959 0.15499 0.22776 1.00000
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