Ba2Pa(PtS3)2
Alexandria ALEXAlex-ID: agm004577667 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D6_127_spg2
BaPt2S3 Ba5(PaS4)3 PaPt5 PtS
2022-06-24 23:16:45.717419
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004577667).
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 agm004577667
data_agm004577667
_cell_length_a 6.57941
_cell_length_b 7.43227
_cell_length_c 7.94065
_cell_angle_alpha 119.16406
_cell_angle_beta 90.00000
_cell_angle_gamma 116.27148
_cell_volume 292.28517
_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 0.71781 0.43561 0.21039 1.00000
Ba2 Ba 0.28219 0.56439 0.78961 1.00000
Pa1 Pa 0.50000 0.00000 0.50000 1.00000
Pt1 Pt 0.92164 0.84327 0.72703 1.00000
Pt2 Pt 0.07836 0.15673 0.27297 1.00000
S1 S 0.72690 0.45380 0.62263 1.00000
S2 S 0.17027 0.86646 0.20161 1.00000
S3 S 0.30381 0.13354 0.79839 1.00000
S4 S 0.82973 0.13354 0.79839 1.00000
S5 S 0.69619 0.86646 0.20161 1.00000
S6 S 0.27310 0.54620 0.37737 1.00000
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