Pa6P2SeS3
Alexandria ALEXAlex-ID: agm042290986 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_1_spg12
Pa4PS3 Pa2PSe
2024-08-24 23:45:26.217131
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm042290986).
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 agm042290986
data_agm042290986
_cell_length_a 6.96476
_cell_length_b 6.96476
_cell_length_c 6.59376
_cell_angle_alpha 79.90621
_cell_angle_beta 79.90621
_cell_angle_gamma 119.56914
_cell_volume 260.77767
_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 0.57055 0.91316 0.26013 1.00000
Pa2 Pa 0.74322 0.74322 0.74176 1.00000
Pa3 Pa 0.42945 0.08684 0.73987 1.00000
Pa4 Pa 0.91316 0.57055 0.26013 1.00000
Pa5 Pa 0.25678 0.25678 0.25824 1.00000
Pa6 Pa 0.08684 0.42945 0.73987 1.00000
P1 P 0.66722 0.33278 0.00000 1.00000
P2 P 0.33278 0.66722 0.00000 1.00000
Se1 Se 0.00000 0.00000 0.00000 1.00000
S1 S 0.83699 0.16301 0.50000 1.00000
S2 S 0.16301 0.83699 0.50000 1.00000
S3 S 0.50000 0.50000 0.50000 1.00000
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