BaClO3
Alexandria ALEXAlex-ID: agm005507055 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_7135_spg1
Ba(ClO3)2 BaClO2 BaO10
2023-03-20 13:09:31.866639
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005507055).
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 agm005507055
data_agm005507055
_cell_length_a 4.81723
_cell_length_b 5.48352
_cell_length_c 9.01132
_cell_angle_alpha 64.48683
_cell_angle_beta 87.71483
_cell_angle_gamma 88.41484
_cell_volume 214.64005
_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 0.73299 0.88942 0.29767 1.00000
Ba2 Ba 0.23391 0.22551 0.79120 1.00000
Cl1 Cl 0.37044 0.38567 0.07755 1.00000
Cl2 Cl 0.73731 0.84586 0.96299 1.00000
O1 O 0.24146 0.80744 0.51756 1.00000
O2 O 0.75153 0.31772 0.39039 1.00000
O3 O 0.74648 0.21621 0.55841 1.00000
O4 O 0.23060 0.80099 0.66575 1.00000
O5 O 0.21222 0.08508 0.12779 1.00000
O6 O 0.74306 0.42609 0.61069 1.00000
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