Th(HO3)2
Alexandria ALEXAlex-ID: agm007288018 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_692_spg15
H2O O2 ThO2
2024-07-09 16:53:03.733624
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007288018).
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 agm007288018
data_agm007288018
_cell_length_a 6.63052
_cell_length_b 6.63052
_cell_length_c 6.89318
_cell_angle_alpha 84.82411
_cell_angle_beta 84.82411
_cell_angle_gamma 95.53786
_cell_volume 298.90648
_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
Th1 Th 0.12704 0.87296 0.25000 1.00000
Th2 Th 0.87296 0.12704 0.75000 1.00000
H1 H 0.59800 0.96753 0.20070 1.00000
H2 H 0.03247 0.40200 0.29930 1.00000
H3 H 0.40200 0.03247 0.79930 1.00000
H4 H 0.96753 0.59800 0.70070 1.00000
O1 O 0.58276 0.48997 0.45649 1.00000
O2 O 0.51003 0.41724 0.04351 1.00000
O3 O 0.41724 0.51003 0.54351 1.00000
O4 O 0.48997 0.58276 0.95649 1.00000
O5 O 0.93779 0.45303 0.75027 1.00000
O6 O 0.54697 0.06221 0.74973 1.00000
O7 O 0.06221 0.54697 0.24973 1.00000
O8 O 0.45303 0.93779 0.25027 1.00000
O9 O 0.85423 0.00022 0.08636 1.00000
O10 O 0.99978 0.14577 0.41364 1.00000
O11 O 0.14577 0.99978 0.91364 1.00000
O12 O 0.00022 0.85423 0.58636 1.00000
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