ThSbClO2
Alexandria ALEXAlex-ID: agm002297635 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2_130_spg11
SbCl3 ThO2 Sb
2019-01-09 03:03:06
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002297635).
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 agm002297635
data_agm002297635
_cell_length_a 5.44801
_cell_length_b 7.34591
_cell_length_c 7.58298
_cell_angle_alpha 131.82495
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 226.14529
_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
Sb1 Sb 0.75000 0.98934 0.11575 1.00000
Sb2 Sb 0.25000 0.01066 0.88425 1.00000
O1 O 0.48413 0.31071 0.98868 1.00000
O2 O 0.01587 0.31071 0.98868 1.00000
O3 O 0.98413 0.68929 0.01132 1.00000
O4 O 0.51587 0.68929 0.01132 1.00000
Th1 Th 0.25000 0.66198 0.21657 1.00000
Th2 Th 0.75000 0.33802 0.78343 1.00000
Cl1 Cl 0.75000 0.80021 0.47455 1.00000
Cl2 Cl 0.25000 0.19979 0.52545 1.00000
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