H8ClO3
Alexandria ALEXAlex-ID: agm005995145 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C8_237_spg8
H7ClO2 H7ClO3 H2O
2023-07-11 11:51:42.369768
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005995145).
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 agm005995145
data_agm005995145
_cell_length_a 4.35418
_cell_length_b 4.36159
_cell_length_c 9.61284
_cell_angle_alpha 70.30434
_cell_angle_beta 70.29577
_cell_angle_gamma 60.71535
_cell_volume 146.57495
_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 0.06349 0.44146 0.85114 1.00000
H2 H 0.71245 0.71266 0.14924 1.00000
H3 H 0.44198 0.06287 0.85119 1.00000
H4 H 0.21688 0.21636 0.47115 1.00000
H5 H 0.51071 0.89637 0.30488 1.00000
H6 H 0.00564 0.00763 0.46622 1.00000
H7 H 0.89617 0.51116 0.30491 1.00000
H8 H 0.30969 0.30879 0.68616 1.00000
Cl1 Cl 0.62122 0.62127 0.98840 1.00000
O1 O 0.75283 0.75296 0.23999 1.00000
O2 O 0.32117 0.32018 0.78829 1.00000
O3 O 0.14776 0.14829 0.39844 1.00000
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