LiPdS5
Alexandria ALEXAlex-ID: agm005756646 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC5_1090_spg15
PdS2 Li2S LiS13
2023-07-14 08:55:42.309357
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005756646).
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 agm005756646
data_agm005756646
_cell_length_a 5.09414
_cell_length_b 5.09414
_cell_length_c 12.11697
_cell_angle_alpha 106.18531
_cell_angle_beta 106.18531
_cell_angle_gamma 96.96580
_cell_volume 283.17781
_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 0.00000 0.00000 0.00000 1.00000
Li2 Li 0.00000 0.00000 0.50000 1.00000
Pd1 Pd 0.66330 0.33670 0.75000 1.00000
Pd2 Pd 0.33670 0.66330 0.25000 1.00000
S1 S 0.13619 0.35587 0.72044 1.00000
S2 S 0.50821 0.79242 0.46730 1.00000
S3 S 0.35587 0.13619 0.22044 1.00000
S4 S 0.21637 0.78363 0.75000 1.00000
S5 S 0.20758 0.49179 0.03270 1.00000
S6 S 0.79242 0.50821 0.96730 1.00000
S7 S 0.78363 0.21637 0.25000 1.00000
S8 S 0.64413 0.86381 0.77956 1.00000
S9 S 0.49179 0.20758 0.53270 1.00000
S10 S 0.86381 0.64413 0.27956 1.00000
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