TiCl5
Alexandria ALEXAlex-ID: agm010156985 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5_16_spg1
TiCl6 TiCl4
2024-03-10 13:33:27.867327
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010156985).
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 agm010156985
data_agm010156985
_cell_length_a 7.19650
_cell_length_b 7.19650
_cell_length_c 13.53254
_cell_angle_alpha 40.06061
_cell_angle_beta 40.06061
_cell_angle_gamma 54.29900
_cell_volume 290.29821
_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 0.00000 0.00000 0.00000 1.00000
Ti2 Ti 0.00000 0.00000 0.50000 1.00000
Cl1 Cl 0.85068 0.88176 0.95406 1.00000
Cl2 Cl 0.51137 0.89953 0.30413 1.00000
Cl3 Cl 0.10047 0.48863 0.19587 1.00000
Cl4 Cl 0.49654 0.50346 0.75000 1.00000
Cl5 Cl 0.88176 0.85068 0.45406 1.00000
Cl6 Cl 0.11824 0.14932 0.54594 1.00000
Cl7 Cl 0.50346 0.49654 0.25000 1.00000
Cl8 Cl 0.89953 0.51137 0.80413 1.00000
Cl9 Cl 0.48863 0.10047 0.69587 1.00000
Cl10 Cl 0.14932 0.11824 0.04594 1.00000
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