Cd2H3ClO3
Alexandria ALEXAlex-ID: agm003244656 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D3_5_spg62
Cd2H3ClO3
2021-12-17 10:04:09.479648
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003244656).
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 agm003244656
data_agm003244656
_cell_length_a 6.92337
_cell_length_b 7.61158
_cell_length_c 9.99960
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 526.95696
_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
Cd1 Cd 0.31797 0.75000 0.76576 1.00000
Cd2 Cd 0.81797 0.75000 0.73424 1.00000
Cd3 Cd 0.68203 0.25000 0.23424 1.00000
Cd4 Cd 0.18203 0.25000 0.26576 1.00000
Cd5 Cd 0.50000 0.00000 0.50000 1.00000
Cd6 Cd 0.00000 0.50000 0.00000 1.00000
Cd7 Cd 0.50000 0.50000 0.50000 1.00000
Cd8 Cd 0.00000 0.00000 0.00000 1.00000
H1 H 0.91686 0.95418 0.27846 1.00000
H2 H 0.41686 0.54582 0.22154 1.00000
H3 H 0.08314 0.45418 0.72154 1.00000
H4 H 0.58314 0.04582 0.77846 1.00000
H5 H 0.08314 0.04582 0.72154 1.00000
H6 H 0.58314 0.45418 0.77846 1.00000
H7 H 0.91686 0.54582 0.27846 1.00000
H8 H 0.41686 0.95418 0.22154 1.00000
H9 H 0.19531 0.75000 0.48722 1.00000
H10 H 0.69531 0.75000 0.01278 1.00000
H11 H 0.80469 0.25000 0.51278 1.00000
H12 H 0.30469 0.25000 0.98722 1.00000
Cl1 Cl 0.18846 0.25000 0.54250 1.00000
Cl2 Cl 0.68846 0.25000 0.95750 1.00000
Cl3 Cl 0.81154 0.75000 0.45750 1.00000
Cl4 Cl 0.31154 0.75000 0.04250 1.00000
O1 O 0.17625 0.25000 0.02755 1.00000
O2 O 0.67625 0.25000 0.47245 1.00000
O3 O 0.82375 0.75000 0.97245 1.00000
O4 O 0.32375 0.75000 0.52755 1.00000
O5 O 0.43555 0.05462 0.28118 1.00000
O6 O 0.93555 0.44538 0.21882 1.00000
O7 O 0.56445 0.55462 0.71882 1.00000
O8 O 0.06445 0.94538 0.78118 1.00000
O9 O 0.56445 0.94538 0.71882 1.00000
O10 O 0.06445 0.55462 0.78118 1.00000
O11 O 0.43555 0.44538 0.28118 1.00000
O12 O 0.93555 0.05462 0.21882 1.00000
