Ca2AlH10ClO8
Alexandria ALEXAlex-ID: agm005284100 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8E10_9_spg15
Ca2Al3H3O8 CaHClO Ca(HO)2 H2O
2023-05-30 04:01:13.448209
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005284100).
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 agm005284100
data_agm005284100
_cell_length_a 8.96983
_cell_length_b 8.96983
_cell_length_c 10.71895
_cell_angle_alpha 78.16599
_cell_angle_beta 78.16599
_cell_angle_gamma 41.07178
_cell_volume 552.86190
_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
Ca1 Ca 0.42554 0.00127 0.82823 1.00000
Ca2 Ca 0.99873 0.57446 0.67177 1.00000
Ca3 Ca 0.57446 0.99873 0.17177 1.00000
Ca4 Ca 0.00127 0.42554 0.32823 1.00000
Al1 Al 0.50000 0.00000 0.50000 1.00000
Al2 Al 0.00000 0.50000 0.00000 1.00000
H1 H 0.75614 0.11051 0.51888 1.00000
H2 H 0.88949 0.24386 0.98112 1.00000
H3 H 0.24386 0.88949 0.48112 1.00000
H4 H 0.11051 0.75614 0.01888 1.00000
H5 H 0.55192 0.56590 0.82932 1.00000
H6 H 0.43410 0.44808 0.67068 1.00000
H7 H 0.44808 0.43410 0.17068 1.00000
H8 H 0.56590 0.55192 0.32932 1.00000
H9 H 0.06274 0.70298 0.36790 1.00000
H10 H 0.29702 0.93726 0.13210 1.00000
H11 H 0.93726 0.29702 0.63210 1.00000
H12 H 0.70298 0.06274 0.86790 1.00000
H13 H 0.34200 0.72390 0.92758 1.00000
H14 H 0.27610 0.65800 0.57242 1.00000
H15 H 0.65800 0.27610 0.07242 1.00000
H16 H 0.72390 0.34200 0.42758 1.00000
H17 H 0.07754 0.79979 0.95083 1.00000
H18 H 0.20021 0.92246 0.54917 1.00000
H19 H 0.92246 0.20021 0.04917 1.00000
H20 H 0.79979 0.07754 0.45083 1.00000
Cl1 Cl 0.74474 0.25526 0.75000 1.00000
Cl2 Cl 0.25526 0.74474 0.25000 1.00000
O1 O 0.63399 0.88600 0.63942 1.00000
O2 O 0.11400 0.36601 0.86058 1.00000
O3 O 0.36601 0.11400 0.36058 1.00000
O4 O 0.88600 0.63399 0.13942 1.00000
O5 O 0.00220 0.65338 0.42650 1.00000
O6 O 0.34662 0.99780 0.07350 1.00000
O7 O 0.99780 0.34662 0.57350 1.00000
O8 O 0.65338 0.00220 0.92650 1.00000
O9 O 0.76562 0.81810 0.38339 1.00000
O10 O 0.18190 0.23438 0.11661 1.00000
O11 O 0.23438 0.18190 0.61661 1.00000
O12 O 0.81810 0.76562 0.88339 1.00000
O13 O 0.45819 0.70364 0.87512 1.00000
O14 O 0.29636 0.54181 0.62488 1.00000
O15 O 0.54181 0.29636 0.12488 1.00000
O16 O 0.70364 0.45819 0.37512 1.00000
