H2CO2
Alexandria ALEXAlex-ID: agm005223395 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2_3937_spg62
CO2 C H2O
2023-05-08 02:55:08.792567
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005223395).
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
@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…
# 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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