PaSi(O2F)2
Alexandria ALEXAlex-ID: agm004852275 · Space group: Pmn2_1 (#31)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_718_spg59
PaO2F5 PaF5 Pa3O7F SiO2
2022-07-18 19:16:43.288321
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004852275).
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 agm004852275
data_agm004852275
_cell_length_a 6.08198
_cell_length_b 6.74095
_cell_length_c 6.12545
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 251.13317
_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 0.04898 0.33159 0.50000 1.00000
Pa2 Pa 0.54898 0.66841 0.00000 1.00000
Si1 Si 0.55330 0.99891 0.50000 1.00000
Si2 Si 0.05330 0.00109 0.00000 1.00000
O1 O 0.26147 0.85143 0.00000 1.00000
O2 O 0.76147 0.14857 0.50000 1.00000
O3 O 0.33889 0.14183 0.50000 1.00000
O4 O 0.83889 0.85817 0.00000 1.00000
O5 O 0.55503 0.85333 0.71030 1.00000
O6 O 0.05503 0.14667 0.21030 1.00000
O7 O 0.05503 0.14667 0.78970 1.00000
O8 O 0.55503 0.85333 0.28970 1.00000
F1 F 0.34362 0.49211 0.23676 1.00000
F2 F 0.34362 0.49211 0.76324 1.00000
F3 F 0.84362 0.50789 0.73676 1.00000
F4 F 0.84362 0.50789 0.26324 1.00000
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