H3ClO5
Alexandria ALEXAlex-ID: agm005251008 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C5_2_spg6
H7ClO7 ClO2 ClO6
2024-10-05 00:21:07
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005251008).
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 agm005251008
data_agm005251008
_cell_length_a 9.66865
_cell_length_b 5.50848
_cell_length_c 9.06653
_cell_angle_alpha 61.46296
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 424.21356
_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 0.26719 0.37865 0.24311 1.00000
H2 H 0.76719 0.62135 0.25689 1.00000
H3 H 0.73281 0.62135 0.75689 1.00000
H4 H 0.23281 0.37865 0.74311 1.00000
H5 H 0.89916 0.61204 0.81125 1.00000
H6 H 0.39916 0.38796 0.68875 1.00000
H7 H 0.15888 0.62436 0.23813 1.00000
H8 H 0.65888 0.37564 0.26187 1.00000
H9 H 0.84112 0.37564 0.76187 1.00000
H10 H 0.34112 0.62436 0.73813 1.00000
H11 H 0.10084 0.38796 0.18875 1.00000
H12 H 0.60084 0.61204 0.31125 1.00000
Cl1 Cl 0.96567 0.92098 0.28016 1.00000
Cl2 Cl 0.46567 0.07902 0.21984 1.00000
Cl3 Cl 0.03433 0.07902 0.71984 1.00000
Cl4 Cl 0.53433 0.92098 0.78016 1.00000
O1 O 0.11095 0.82799 0.30906 1.00000
O2 O 0.03485 0.77509 0.81646 1.00000
O3 O 0.46515 0.77509 0.31646 1.00000
O4 O 0.53485 0.22491 0.68354 1.00000
O5 O 0.60129 0.81153 0.67798 1.00000
O6 O 0.10129 0.18847 0.82202 1.00000
O7 O 0.39871 0.18847 0.32202 1.00000
O8 O 0.89871 0.81153 0.17798 1.00000
O9 O 0.31581 0.50279 0.68598 1.00000
O10 O 0.81581 0.49721 0.81402 1.00000
O11 O 0.68419 0.49721 0.31402 1.00000
O12 O 0.18419 0.50279 0.18598 1.00000
O13 O 0.88905 0.17201 0.69094 1.00000
O14 O 0.38905 0.82799 0.80906 1.00000
O15 O 0.89407 0.82983 0.43675 1.00000
O16 O 0.39407 0.17017 0.06325 1.00000
O17 O 0.10593 0.17017 0.56325 1.00000
O18 O 0.60593 0.82983 0.93675 1.00000
O19 O 0.96515 0.22491 0.18354 1.00000
O20 O 0.61095 0.17201 0.19094 1.00000
