ThO2
Alexandria ALEXAlex-ID: agm002228362 · Space group: I4_1/amd (#141)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2_125_spg141
ThO2
2018-06-29 00:08:43
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002228362).
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 agm002228362
data_agm002228362
_cell_length_a 4.42077
_cell_length_b 4.42077
_cell_length_c 6.88424
_cell_angle_alpha 108.74397
_cell_angle_beta 108.74397
_cell_angle_gamma 89.98513
_cell_volume 119.84909
_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
O1 O 0.44497 0.94491 0.88991 1.00000
O2 O 0.80503 0.80509 0.61009 1.00000
O3 O 0.05509 0.55503 0.11009 1.00000
O4 O 0.19491 0.19497 0.38991 1.00000
Th1 Th 0.00007 0.99993 0.00000 1.00000
Th2 Th 0.24993 0.75007 0.50000 1.00000
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