Pa5(O6F)2
Alexandria ALEXAlex-ID: agm005644719 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B5C12_466_spg12
PaO6 PaO2F5 Pa3O7F
2023-06-26 07:27:21.971527
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005644719).
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 agm005644719
data_agm005644719
_cell_length_a 5.35745
_cell_length_b 6.62626
_cell_length_c 8.73781
_cell_angle_alpha 82.52694
_cell_angle_beta 89.52586
_cell_angle_gamma 113.82410
_cell_volume 280.71648
_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
Pa1 Pa 0.28674 0.57807 0.65600 1.00000
Pa2 Pa 0.42752 0.84725 0.21671 1.00000
Pa3 Pa 0.00000 0.00000 0.50000 1.00000
Pa4 Pa 0.57248 0.15275 0.78329 1.00000
Pa5 Pa 0.71326 0.42193 0.34400 1.00000
O1 O 0.79964 0.11894 0.30163 1.00000
O2 O 0.94914 0.41656 0.82300 1.00000
O3 O 0.45278 0.41336 0.82418 1.00000
O4 O 0.10299 0.71085 0.44137 1.00000
O5 O 0.60854 0.71056 0.44133 1.00000
O6 O 0.67465 0.88046 0.69831 1.00000
O7 O 0.32535 0.11954 0.30169 1.00000
O8 O 0.89701 0.28915 0.55863 1.00000
O9 O 0.39146 0.28944 0.55867 1.00000
O10 O 0.05086 0.58344 0.17700 1.00000
O11 O 0.54722 0.58664 0.17582 1.00000
O12 O 0.20036 0.88106 0.69837 1.00000
F1 F 0.72703 0.00249 0.99871 1.00000
F2 F 0.27297 0.99751 0.00129 1.00000
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