BaAu2S9
Alexandria ALEXAlex-ID: agm101930211 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C9_563_spg1
BaS5 BaS18 AuS
2025-05-21 10:39:37
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm101930211).
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 agm101930211
data_agm101930211
_cell_length_a 5.05498
_cell_length_b 7.81174
_cell_length_c 9.64837
_cell_angle_alpha 61.14476
_cell_angle_beta 86.97339
_cell_angle_gamma 93.92303
_cell_volume 331.30115
_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 0.63973 0.01339 0.97437 1.00000
Au1 Au 0.08553 0.78309 0.49271 1.00000
Au2 Au 0.10332 0.29245 0.47928 1.00000
S1 S 0.72501 0.72501 0.36032 1.00000
S2 S 0.99721 0.42152 0.66045 1.00000
S3 S 0.08069 0.69981 0.06861 1.00000
S4 S 0.17179 0.30670 0.86641 1.00000
S5 S 0.27623 0.02495 0.69446 1.00000
S6 S 0.50367 0.20824 0.19816 1.00000
S7 S 0.84959 0.53942 0.27808 1.00000
S8 S 0.13473 0.14031 0.30333 1.00000
S9 S 0.43251 0.84512 0.62382 1.00000
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