Pa(S3Cl)2
Alexandria ALEXAlex-ID: agm097220645 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_6312_spg1
PaS4 PaCl5 PaS18
2025-04-07 07:32:57
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097220645).
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
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# CIF generated by HEAS from Alexandria entry agm097220645
data_agm097220645
_cell_length_a 5.19874
_cell_length_b 5.18055
_cell_length_c 11.56963
_cell_angle_alpha 75.47016
_cell_angle_beta 78.33013
_cell_angle_gamma 88.82517
_cell_volume 295.24584
_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 0.29743 0.40352 0.73432 1.00000
S1 S 0.38652 0.66529 0.18599 1.00000
S2 S 0.49937 0.55884 0.46605 1.00000
S3 S 0.30630 0.91560 0.71197 1.00000
S4 S 0.73522 0.58454 0.20200 1.00000
S5 S 0.80927 0.41632 0.70591 1.00000
S6 S 0.17783 0.63273 0.40651 1.00000
Cl1 Cl 0.19762 0.27573 0.96481 1.00000
Cl2 Cl 0.09044 0.04744 0.37244 1.00000
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