PmPaS3
Alexandria ALEXAlex-ID: agm003710180 · Space group: R32 (#155)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_3_spg155
Pa2S3 Pm2S3
2022-04-18 00:58:24.548711
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003710180).
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 agm003710180
data_agm003710180
_cell_length_a 6.72790
_cell_length_b 6.72790
_cell_length_c 7.86879
_cell_angle_alpha 64.69066
_cell_angle_beta 64.69066
_cell_angle_gamma 60.00000
_cell_volume 268.25608
_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
Pm1 Pm 0.15242 0.15242 0.54275 1.00000
Pm2 Pm 0.84758 0.84758 0.45725 1.00000
Pa1 Pa 0.34153 0.34153 0.97540 1.00000
Pa2 Pa 0.65847 0.65847 0.02460 1.00000
S1 S 0.26603 0.94076 0.25072 1.00000
S2 S 0.94076 0.54248 0.25072 1.00000
S3 S 0.54248 0.26603 0.25072 1.00000
S4 S 0.73397 0.45752 0.74928 1.00000
S5 S 0.05924 0.73397 0.74928 1.00000
S6 S 0.45752 0.05924 0.74928 1.00000
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