Ti2ICl
Alexandria ALEXAlex-ID: agm002816751 · Space group: I-42d (#122)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_139_spg141
TiI3 Ti TiCl
2016-12-17 06:23:36
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002816751).
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 agm002816751
data_agm002816751
_cell_length_a 4.73761
_cell_length_b 4.73761
_cell_length_c 8.83624
_cell_angle_alpha 74.45005
_cell_angle_beta 74.45005
_cell_angle_gamma 90.00000
_cell_volume 183.52323
_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
I1 I 0.00000 0.00000 0.00000 1.00000
I2 I 0.75000 0.25000 0.50000 1.00000
Cl1 Cl 0.50000 0.50000 0.00000 1.00000
Cl2 Cl 0.25000 0.75000 0.50000 1.00000
Ti1 Ti 0.54990 0.12500 0.25000 1.00000
Ti2 Ti 0.20010 0.62500 0.25000 1.00000
Ti3 Ti 0.37500 0.45010 0.75000 1.00000
Ti4 Ti 0.87500 0.79990 0.75000 1.00000
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