Pa(S3F)2
Alexandria ALEXAlex-ID: agm005673050 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_2243_spg2
Pa2F9 PaS4 PaS18
2023-07-07 05:30:32.660222
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005673050).
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 agm005673050
data_agm005673050
_cell_length_a 3.77555
_cell_length_b 7.34892
_cell_length_c 9.98719
_cell_angle_alpha 111.04240
_cell_angle_beta 114.91664
_cell_angle_gamma 75.10145
_cell_volume 232.71475
_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 0.50000 0.50000 0.00000 1.00000
S1 S 0.21605 0.81557 0.88699 1.00000
S2 S 0.78395 0.18443 0.11301 1.00000
S3 S 0.71839 0.99643 0.43798 1.00000
S4 S 0.84249 0.44218 0.28148 1.00000
S5 S 0.28161 0.00357 0.56202 1.00000
S6 S 0.15751 0.55782 0.71852 1.00000
F1 F 0.96260 0.33617 0.89282 1.00000
F2 F 0.03740 0.66383 0.10718 1.00000
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