Ba4PbS5
Alexandria ALEXAlex-ID: agm003660108 · Space group: I4 (#79)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C5_149_spg79
BaPbS2 BaS
2022-04-08 04:09:18.946266
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003660108).
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 agm003660108
data_agm003660108
_cell_length_a 6.42173
_cell_length_b 7.81018
_cell_length_c 7.81018
_cell_angle_alpha 80.26953
_cell_angle_beta 65.72526
_cell_angle_gamma 65.72526
_cell_volume 325.51282
_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 0.40156 0.39990 0.80226 1.00000
Ba2 Ba 0.80146 0.80226 0.60010 1.00000
Ba3 Ba 0.20382 0.19774 0.39990 1.00000
Ba4 Ba 0.60372 0.60010 0.19774 1.00000
Pb1 Pb 0.02766 1.00000 1.00000 1.00000
S1 S 0.90597 0.39244 0.80276 1.00000
S2 S 0.29840 0.80276 0.60756 1.00000
S3 S 0.70873 0.19724 0.39244 1.00000
S4 S 0.10116 0.60756 0.19724 1.00000
S5 S 0.45782 0.00000 0.00000 1.00000
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