Ti(AuCl3)2
Alexandria ALEXAlex-ID: agm005684685 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_2144_spg15
AuCl TiCl4
2023-07-06 21:42:47.122886
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005684685).
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 agm005684685
data_agm005684685
_cell_length_a 14.57328
_cell_length_b 7.25999
_cell_length_c 7.25999
_cell_angle_alpha 122.66142
_cell_angle_beta 77.15890
_cell_angle_gamma 77.15891
_cell_volume 573.08657
_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
Ti1 Ti 0.25000 0.12642 0.87358 1.00000
Ti2 Ti 0.75000 0.87358 0.12642 1.00000
Au1 Au 0.13721 0.66774 0.59128 1.00000
Au2 Au 0.36279 0.40872 0.33226 1.00000
Au3 Au 0.86279 0.33226 0.40872 1.00000
Au4 Au 0.63721 0.59128 0.66774 1.00000
Cl1 Cl 0.39618 0.74836 0.52447 1.00000
Cl2 Cl 0.10382 0.47553 0.25164 1.00000
Cl3 Cl 0.60382 0.25164 0.47553 1.00000
Cl4 Cl 0.89618 0.52447 0.74836 1.00000
Cl5 Cl 0.84085 0.84235 0.32260 1.00000
Cl6 Cl 0.65915 0.67740 0.15765 1.00000
Cl7 Cl 0.15915 0.15765 0.67740 1.00000
Cl8 Cl 0.34085 0.32260 0.84235 1.00000
Cl9 Cl 0.16385 0.88509 0.93872 1.00000
Cl10 Cl 0.33615 0.06128 0.11491 1.00000
Cl11 Cl 0.83615 0.11491 0.06128 1.00000
Cl12 Cl 0.66385 0.93872 0.88509 1.00000
Get direct link