Ca2(H3O)3
Alexandria ALEXAlex-ID: agm006191012 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C9_974_spg1
H4O CaH10 Ca(HO)2
2024-02-02 08:53:55
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006191012).
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 agm006191012
data_agm006191012
_cell_length_a 16.48895
_cell_length_b 8.73011
_cell_length_c 4.61411
_cell_angle_alpha 78.48640
_cell_angle_beta 89.80646
_cell_angle_gamma 160.63613
_cell_volume 174.23397
_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 0.29582 0.69368 0.78394 1.00000
Ca2 Ca 0.64403 0.11841 0.16359 1.00000
O1 O 0.41721 0.95066 0.18641 1.00000
O2 O 0.11632 0.13554 0.71652 1.00000
O3 O 0.67574 0.20796 0.62288 1.00000
H1 H 0.88569 0.63336 0.48180 1.00000
H2 H 0.69753 0.86097 0.54202 1.00000
H3 H 0.54975 0.28954 0.05214 1.00000
H4 H 0.11460 0.79642 0.84328 1.00000
H5 H 0.64773 0.84820 0.60347 1.00000
H6 H 0.40619 0.38467 0.21565 1.00000
H7 H 0.02076 0.03648 0.62794 1.00000
H8 H 0.03262 0.56668 0.94721 1.00000
H9 H 0.49603 0.47744 0.21315 1.00000
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