LaPaS3
Alexandria ALEXAlex-ID: agm003710109 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_928_spg12
La2PaS5 PaS
2022-04-18 01:42:00.600827
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003710109).
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 agm003710109
data_agm003710109
_cell_length_a 5.41780
_cell_length_b 6.91636
_cell_length_c 8.34651
_cell_angle_alpha 106.99515
_cell_angle_beta 90.00000
_cell_angle_gamma 113.05818
_cell_volume 272.86305
_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
La1 La 0.38957 0.77913 0.70015 1.00000
La2 La 0.61043 0.22087 0.29985 1.00000
Pa1 Pa 0.14264 0.28528 0.91744 1.00000
Pa2 Pa 0.85736 0.71472 0.08256 1.00000
S1 S 0.91705 0.83410 0.79835 1.00000
S2 S 0.08295 0.16590 0.20165 1.00000
S3 S 0.62842 0.25684 0.93626 1.00000
S4 S 0.37158 0.74316 0.06374 1.00000
S5 S 0.83993 0.67985 0.38975 1.00000
S6 S 0.16007 0.32015 0.61025 1.00000
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