La2Pa3S8
Alexandria ALEXAlex-ID: agm005641027 · Space group: Cmmm (#65)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C8_146_spg65
Pa2S3 La2PaS5
2023-06-16 11:18:42.078895
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005641027).
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 agm005641027
data_agm005641027
_cell_length_a 4.77071
_cell_length_b 9.50527
_cell_length_c 8.33818
_cell_angle_alpha 124.73401
_cell_angle_beta 89.99982
_cell_angle_gamma 90.00000
_cell_volume 310.73345
_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 0.50000 0.26669 0.53343 1.00000
La2 La 0.50000 0.73331 0.46657 1.00000
Pa1 Pa 0.50000 0.00000 0.00000 1.00000
Pa2 Pa 1.00000 0.26607 0.99996 1.00000
Pa3 Pa 0.00000 0.73393 0.00004 1.00000
S1 S 0.00000 0.61815 0.23641 1.00000
S2 S 1.00000 0.38185 0.76359 1.00000
S3 S 1.00000 0.11181 0.22367 1.00000
S4 S 0.00000 0.88819 0.77633 1.00000
S5 S 0.50000 0.64444 0.76697 1.00000
S6 S 0.50000 0.12248 0.76689 1.00000
S7 S 0.50000 0.87752 0.23311 1.00000
S8 S 0.50000 0.35556 0.23303 1.00000
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