HfThO4
Alexandria ALEXAlex-ID: agm002173296 · Space group: I4_1/a (#88)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_7_spg141
ThO2 HfO2
2018-06-15 08:28:37
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002173296).
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 agm002173296
data_agm002173296
_cell_length_a 5.40713
_cell_length_b 5.40543
_cell_length_c 6.78613
_cell_angle_alpha 113.48970
_cell_angle_beta 113.48848
_cell_angle_gamma 89.96302
_cell_volume 163.85683
_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
Hf1 Hf 0.37516 0.12518 0.25032 1.00000
Hf2 Hf 0.62484 0.87482 0.74968 1.00000
O1 O 0.91581 0.72306 0.94105 1.00000
O2 O 0.71803 0.41624 0.44116 1.00000
O3 O 0.22315 0.02490 0.44114 1.00000
O4 O 0.47477 0.78200 0.05897 1.00000
O5 O 0.52523 0.21800 0.94103 1.00000
O6 O 0.77685 0.97510 0.55886 1.00000
O7 O 0.28197 0.58376 0.55884 1.00000
O8 O 0.08419 0.27694 0.05895 1.00000
Th1 Th 0.12505 0.37504 0.75008 1.00000
Th2 Th 0.87495 0.62496 0.24992 1.00000
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