Pa(OF3)2
Alexandria ALEXAlex-ID: agm005772008 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_1140_spg15
O2F PaF5
2023-07-09 01:36:29.934829
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005772008).
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 agm005772008
data_agm005772008
_cell_length_a 4.98884
_cell_length_b 7.77308
_cell_length_c 7.77308
_cell_angle_alpha 73.01734
_cell_angle_beta 72.07340
_cell_angle_gamma 72.07338
_cell_volume 266.30964
_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 0.25000 0.17492 0.82508 1.00000
Pa2 Pa 0.75000 0.82508 0.17492 1.00000
O1 O 0.33347 0.70412 0.69302 1.00000
O2 O 0.16653 0.30698 0.29588 1.00000
O3 O 0.66653 0.29588 0.30698 1.00000
O4 O 0.83347 0.69302 0.70412 1.00000
F1 F 0.44651 0.70775 0.41046 1.00000
F2 F 0.05349 0.58954 0.29225 1.00000
F3 F 0.55349 0.29225 0.58954 1.00000
F4 F 0.94651 0.41046 0.70775 1.00000
F5 F 0.79146 0.94099 0.37345 1.00000
F6 F 0.70854 0.62655 0.05901 1.00000
F7 F 0.20854 0.05901 0.62655 1.00000
F8 F 0.29146 0.37345 0.94099 1.00000
F9 F 0.16473 0.84863 0.96968 1.00000
F10 F 0.33527 0.03032 0.15137 1.00000
F11 F 0.83527 0.15137 0.03032 1.00000
F12 F 0.66473 0.96968 0.84863 1.00000
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