BaPdS
Alexandria ALEXAlex-ID: agm003140643 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_1633_spg38
Pd BaS
2015-04-09 07:31:10
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003140643).
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 agm003140643
data_agm003140643
_cell_length_a 4.47431
_cell_length_b 8.69339
_cell_length_c 6.31132
_cell_angle_alpha 45.54870
_cell_angle_beta 90.70913
_cell_angle_gamma 75.70775
_cell_volume 163.61563
_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
S1 S 0.34041 0.39193 0.64939 1.00000
S2 S 0.06470 0.96439 0.56903 1.00000
Ba1 Ba 0.05883 0.95362 0.08107 1.00000
Ba2 Ba 0.34592 0.40265 0.13738 1.00000
Pd1 Pd 0.62263 0.84638 0.64747 1.00000
Pd2 Pd 0.78250 0.50992 0.57099 1.00000
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