ThH7O2
Alexandria ALEXAlex-ID: agm006194574 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_1346_spg8
H2 ThO2
2023-11-28 05:50:24
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006194574).
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 agm006194574
data_agm006194574
_cell_length_a 9.03744
_cell_length_b 6.90754
_cell_length_c 6.90621
_cell_angle_alpha 34.21720
_cell_angle_beta 69.58398
_cell_angle_gamma 41.70394
_cell_volume 112.29936
_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
H1 H 0.33296 0.59477 0.53876 1.00000
H2 H 0.46333 0.30187 0.64569 1.00000
H3 H 0.97189 0.76995 0.63634 1.00000
H4 H 0.04199 0.30324 0.37738 1.00000
H5 H 0.53759 0.79072 0.35205 1.00000
H6 H 0.49289 0.07520 0.50444 1.00000
H7 H 0.69230 0.45883 0.48799 1.00000
O1 O 0.99031 0.66116 0.58224 1.00000
O2 O 0.00030 0.45385 0.40501 1.00000
Th1 Th 0.97644 0.09041 0.97010 1.00000
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