Tl3AuO
Alexandria ALEXAlex-ID: agm005757918 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_5770_spg63
Tl2O TlAu
2023-07-05 07:32:40.593815
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005757918).
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 agm005757918
data_agm005757918
_cell_length_a 3.68490
_cell_length_b 7.73576
_cell_length_c 9.90143
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.80461
_cell_volume 274.09236
_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
Tl1 Tl 0.85710 0.21372 0.07559 1.00000
Tl2 Tl 0.14290 0.78628 0.92441 1.00000
Tl3 Tl 0.85710 0.21372 0.42441 1.00000
Tl4 Tl 0.14290 0.78628 0.57559 1.00000
Tl5 Tl 0.57059 0.63928 0.25000 1.00000
Tl6 Tl 0.42941 0.36072 0.75000 1.00000
Au1 Au 0.24324 0.98693 0.25000 1.00000
Au2 Au 0.75676 0.01307 0.75000 1.00000
O1 O 0.96886 0.43543 0.25000 1.00000
O2 O 0.03114 0.56457 0.75000 1.00000
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