Ba2BiPbS5
Alexandria ALEXAlex-ID: agm005159873 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_219_spg36
BaPbS2 Ba3Bi6PbS13 BaS2 BaS
2023-01-19 13:53:37.850806
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005159873).
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 agm005159873
data_agm005159873
_cell_length_a 4.37554
_cell_length_b 9.45966
_cell_length_c 12.96123
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.37207
_cell_volume 521.93557
_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
Ba1 Ba 0.86596 0.73191 0.80488 1.00000
Ba2 Ba 0.11174 0.22347 0.68300 1.00000
Ba3 Ba 0.13404 0.26809 0.30488 1.00000
Ba4 Ba 0.88826 0.77653 0.18300 1.00000
Bi1 Bi 0.78122 0.56245 0.51798 1.00000
Bi2 Bi 0.21878 0.43755 0.01798 1.00000
Pb1 Pb 0.54882 0.09765 0.95470 1.00000
Pb2 Pb 0.45118 0.90235 0.45470 1.00000
S1 S 0.36115 0.72229 0.99684 1.00000
S2 S 0.68587 0.37174 0.86794 1.00000
S3 S 0.49367 0.98733 0.76814 1.00000
S4 S 0.28220 0.56440 0.65773 1.00000
S5 S 0.94931 0.89862 0.57276 1.00000
S6 S 0.63885 0.27771 0.49684 1.00000
S7 S 0.31413 0.62826 0.36794 1.00000
S8 S 0.50633 0.01267 0.26814 1.00000
S9 S 0.71780 0.43560 0.15773 1.00000
S10 S 0.05069 0.10138 0.07276 1.00000
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