BaClO3
Alexandria ALEXAlex-ID: agm005507050 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_4490_spg11
Ba(ClO3)2 BaClO2 BaO10
2023-03-20 12:32:48.463111
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005507050).
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
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# CIF generated by HEAS from Alexandria entry agm005507050
data_agm005507050
_cell_length_a 4.09349
_cell_length_b 4.11310
_cell_length_c 12.18292
_cell_angle_alpha 87.32068
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 204.89879
_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
Ba1 Ba 0.75000 0.25843 0.69585 1.00000
Ba2 Ba 0.25000 0.74157 0.30415 1.00000
Cl1 Cl 0.25000 0.61144 0.88785 1.00000
Cl2 Cl 0.75000 0.38856 0.11215 1.00000
O1 O 0.75000 0.77529 0.55309 1.00000
O2 O 0.25000 0.19972 0.55561 1.00000
O3 O 0.25000 0.22471 0.44691 1.00000
O4 O 0.75000 0.80028 0.44439 1.00000
O5 O 0.25000 0.74249 0.75222 1.00000
O6 O 0.75000 0.25751 0.24778 1.00000
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