Ba5PaS8
Alexandria ALEXAlex-ID: agm003682002 · Space group: I-4 (#82)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C8_5_spg82
BaS2 Ba5(PaS4)3 BaS
2022-04-11 03:20:55.852980
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003682002).
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 agm003682002
data_agm003682002
_cell_length_a 7.97206
_cell_length_b 7.97206
_cell_length_c 7.97206
_cell_angle_alpha 109.74965
_cell_angle_beta 108.91579
_cell_angle_gamma 109.74965
_cell_volume 389.99566
_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 0.98700 0.36656 0.11483 1.00000
Ba2 Ba 0.88517 0.87217 0.25173 1.00000
Ba3 Ba 0.74827 0.63344 0.62044 1.00000
Ba4 Ba 0.50000 0.00000 0.50000 1.00000
Ba5 Ba 0.37956 0.12783 0.01300 1.00000
Pa1 Pa 0.25000 0.50000 0.75000 1.00000
S1 S 0.12997 0.71584 0.99257 1.00000
S2 S 0.00743 0.13741 0.72327 1.00000
S3 S 0.82102 0.27956 0.41517 1.00000
S4 S 0.58483 0.40585 0.86438 1.00000
S5 S 0.45853 0.59415 0.17898 1.00000
S6 S 0.58586 0.86259 0.87003 1.00000
S7 S 0.27673 0.28416 0.41414 1.00000
S8 S 0.13562 0.72044 0.54147 1.00000
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