Pa4O7F3
Alexandria ALEXAlex-ID: agm005694320 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B4C7_59_spg2
Pa3O7F PaO2 PaF4
2023-06-29 20:29:49.391810
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005694320).
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 agm005694320
data_agm005694320
_cell_length_a 4.33785
_cell_length_b 7.32630
_cell_length_c 9.50677
_cell_angle_alpha 62.22706
_cell_angle_beta 77.11024
_cell_angle_gamma 60.76545
_cell_volume 233.27020
_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 0.81922 0.32822 0.16941 1.00000
Pa2 Pa 0.18078 0.67178 0.83059 1.00000
Pa3 Pa 0.94889 0.76077 0.23542 1.00000
Pa4 Pa 0.05111 0.23923 0.76458 1.00000
O1 O 0.15279 0.99730 0.67102 1.00000
O2 O 0.44124 0.40668 0.73863 1.00000
O3 O 0.78976 0.49961 0.88836 1.00000
O4 O 0.84721 0.00270 0.32898 1.00000
O5 O 0.21024 0.50039 0.11164 1.00000
O6 O 0.00000 0.00000 0.00000 1.00000
O7 O 0.55876 0.59332 0.26137 1.00000
F1 F 0.38456 0.07175 0.14365 1.00000
F2 F 0.61544 0.92825 0.85635 1.00000
F3 F 0.00000 0.50000 0.50000 1.00000
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