Pa2SiS
Alexandria ALEXAlex-ID: agm005671126 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_9452_spg2
Pa6SiS5 Pa5Si4 PaSi2
2023-07-13 13:09:40.264408
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005671126).
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 agm005671126
data_agm005671126
_cell_length_a 6.82062
_cell_length_b 6.98094
_cell_length_c 8.96443
_cell_angle_alpha 105.05855
_cell_angle_beta 104.34844
_cell_angle_gamma 109.91180
_cell_volume 359.97197
_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 0.69779 0.44218 0.87514 1.00000
Pa2 Pa 0.17736 0.93296 0.87514 1.00000
Pa3 Pa 0.30221 0.55782 0.12486 1.00000
Pa4 Pa 0.82264 0.06704 0.12486 1.00000
Pa5 Pa 0.94005 0.68524 0.37475 1.00000
Pa6 Pa 0.56529 0.81049 0.62525 1.00000
Pa7 Pa 0.05995 0.31476 0.62525 1.00000
Pa8 Pa 0.43471 0.18951 0.37475 1.00000
Si1 Si 0.31400 0.06400 0.62800 1.00000
Si2 Si 0.56097 0.31097 0.12194 1.00000
Si3 Si 0.68600 0.93600 0.37200 1.00000
Si4 Si 0.43903 0.68903 0.87806 1.00000
S1 S 0.93511 0.18511 0.87022 1.00000
S2 S 0.06489 0.81489 0.12978 1.00000
S3 S 0.18990 0.43990 0.37981 1.00000
S4 S 0.81010 0.56010 0.62019 1.00000
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