GaAu2S9
Alexandria ALEXAlex-ID: agm101656247 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C9_926_spg1
AuS Ga2S3 AuS13
2025-05-21 10:52:20
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm101656247).
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 agm101656247
data_agm101656247
_cell_length_a 4.89956
_cell_length_b 8.87423
_cell_length_c 7.83173
_cell_angle_alpha 112.89481
_cell_angle_beta 76.41944
_cell_angle_gamma 96.63981
_cell_volume 304.81338
_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
Ga1 Ga 0.03097 0.04550 0.14725 1.00000
Au1 Au 0.08788 0.53851 0.76437 1.00000
Au2 Au 0.09171 0.51328 0.25785 1.00000
S1 S 0.18389 0.06295 0.72663 1.00000
S2 S 0.77578 0.83857 0.45670 1.00000
S3 S 0.85696 0.43634 0.50987 1.00000
S4 S 0.84206 0.18025 0.45719 1.00000
S5 S 0.39174 0.85736 0.14293 1.00000
S6 S 0.30138 0.19527 0.98199 1.00000
S7 S 0.38452 0.83042 0.59406 1.00000
S8 S 0.32285 0.60148 0.01108 1.00000
S9 S 0.73024 0.90007 0.95008 1.00000
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