XeO3
Alexandria ALEXAlex-ID: agm005256192 · Space group: P2_12_12_1 (#19)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3_122_spg62
O2 Xe
2023-05-07 10:59:59.008172
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005256192).
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 agm005256192
data_agm005256192
_cell_length_a 5.97520
_cell_length_b 6.10692
_cell_length_c 8.49436
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 309.95931
_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
Xe1 Xe 0.76280 0.49874 0.30033 1.00000
Xe2 Xe 0.23720 0.99874 0.19967 1.00000
Xe3 Xe 0.73720 0.50126 0.80033 1.00000
Xe4 Xe 0.26280 0.00126 0.69967 1.00000
O1 O 0.43809 0.23638 0.17626 1.00000
O2 O 0.74775 0.63111 0.00418 1.00000
O3 O 0.93809 0.26362 0.82374 1.00000
O4 O 0.55114 0.86973 0.70005 1.00000
O5 O 0.05114 0.63027 0.29995 1.00000
O6 O 0.25225 0.13111 0.49582 1.00000
O7 O 0.56191 0.73638 0.32374 1.00000
O8 O 0.44886 0.36973 0.79995 1.00000
O9 O 0.75225 0.36889 0.50418 1.00000
O10 O 0.94886 0.13027 0.20005 1.00000
O11 O 0.06191 0.76362 0.67626 1.00000
O12 O 0.24775 0.86889 0.99582 1.00000
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