H3CO3
Alexandria ALEXAlex-ID: agm005245641 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C3_2241_spg14
CO2 C H2O
2023-05-11 07:18:57.046192
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005245641).
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 agm005245641
data_agm005245641
_cell_length_a 3.95129
_cell_length_b 5.90898
_cell_length_c 11.66493
_cell_angle_alpha 75.03968
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 263.12232
_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 0.97752 0.77671 0.23600 1.00000
H2 H 0.52248 0.77671 0.73600 1.00000
H3 H 0.02248 0.22329 0.76400 1.00000
H4 H 0.47752 0.22329 0.26400 1.00000
H5 H 0.31845 0.30872 0.10396 1.00000
H6 H 0.18155 0.30872 0.60396 1.00000
H7 H 0.68155 0.69128 0.89604 1.00000
H8 H 0.81845 0.69128 0.39604 1.00000
H9 H 0.55558 0.50392 0.13599 1.00000
H10 H 0.94442 0.50392 0.63599 1.00000
H11 H 0.44442 0.49608 0.86401 1.00000
H12 H 0.05558 0.49608 0.36401 1.00000
C1 C 0.94362 0.89936 0.05378 1.00000
C2 C 0.55638 0.89936 0.55378 1.00000
C3 C 0.05638 0.10064 0.94622 1.00000
C4 C 0.44362 0.10064 0.44622 1.00000
O1 O 0.05242 0.92267 0.15401 1.00000
O2 O 0.44758 0.92267 0.65401 1.00000
O3 O 0.94758 0.07733 0.84599 1.00000
O4 O 0.55242 0.07733 0.34599 1.00000
O5 O 0.76424 0.73701 0.03662 1.00000
O6 O 0.73576 0.73701 0.53662 1.00000
O7 O 0.23576 0.26299 0.96338 1.00000
O8 O 0.26424 0.26299 0.46338 1.00000
O9 O 0.38887 0.37800 0.16968 1.00000
O10 O 0.11113 0.37800 0.66968 1.00000
O11 O 0.61113 0.62200 0.83032 1.00000
O12 O 0.88887 0.62200 0.33032 1.00000
