Sc3(PbS3)2
Alexandria ALEXAlex-ID: agm005602908 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C6_239_spg12
Sc2S3 PbS Pb
2023-06-13 00:06:37.851604
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005602908).
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 agm005602908
data_agm005602908
_cell_length_a 6.53331
_cell_length_b 6.52297
_cell_length_c 7.31269
_cell_angle_alpha 81.76351
_cell_angle_beta 73.37746
_cell_angle_gamma 59.94755
_cell_volume 258.47418
_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
Sc1 Sc 0.00000 0.00000 0.00000 1.00000
Sc2 Sc 0.33316 0.33367 0.00000 1.00000
Sc3 Sc 0.66684 0.66633 1.00000 1.00000
Pb1 Pb 0.16316 0.67367 0.50000 1.00000
Pb2 Pb 0.83684 0.32633 0.50000 1.00000
S1 S 0.40100 0.66376 0.79201 1.00000
S2 S 0.73482 0.00000 0.79369 1.00000
S3 S 0.06476 0.33624 0.79201 1.00000
S4 S 0.26518 1.00000 0.20631 1.00000
S5 S 0.59900 0.33624 0.20799 1.00000
S6 S 0.93524 0.66376 0.20799 1.00000
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