Li4Sc3PaS8
Alexandria ALEXAlex-ID: agm004727273 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D8_20_spg12
LiScS2 Pa2S3 Li2S
2023-02-04 15:34:34.994244
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004727273).
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 agm004727273
data_agm004727273
_cell_length_a 7.48148
_cell_length_b 7.51260
_cell_length_c 7.48097
_cell_angle_alpha 119.86504
_cell_angle_beta 120.00224
_cell_angle_gamma 90.00000
_cell_volume 297.91264
_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
Li1 Li 0.50000 0.00000 0.00000 1.00000
Li2 Li 0.50000 0.00000 0.50000 1.00000
Li3 Li 0.00000 0.00000 0.00000 1.00000
Li4 Li 0.00000 0.00000 0.50000 1.00000
Sc1 Sc 0.50000 0.50000 0.00000 1.00000
Sc2 Sc 0.50000 0.50000 0.50000 1.00000
Sc3 Sc 0.00000 0.50000 0.50000 1.00000
Pa1 Pa 0.00000 0.50000 0.00000 1.00000
S1 S 0.25411 0.74903 0.99490 1.00000
S2 S 0.25410 0.74901 0.50819 1.00000
S3 S 0.25351 0.26052 0.50703 1.00000
S4 S 0.74079 0.74903 0.99490 1.00000
S5 S 0.25921 0.25097 0.00510 1.00000
S6 S 0.74649 0.73948 0.49297 1.00000
S7 S 0.74590 0.25099 0.49181 1.00000
S8 S 0.74589 0.25097 0.00510 1.00000
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