Cs4TiI5
Alexandria ALEXAlex-ID: agm003658847 · Space group: I4 (#79)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C5_3_spg79
CsTi6I11 Ti CsI
2022-04-08 06:21:49.055058
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003658847).
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 agm003658847
data_agm003658847
_cell_length_a 7.72709
_cell_length_b 9.11314
_cell_length_c 9.11314
_cell_angle_alpha 79.64561
_cell_angle_beta 64.91560
_cell_angle_gamma 64.91560
_cell_volume 526.38783
_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
Cs1 Cs 0.41381 0.38921 0.78855 1.00000
Cs2 Cs 0.80302 0.78855 0.61079 1.00000
Cs3 Cs 0.20236 0.21145 0.38921 1.00000
Cs4 Cs 0.59157 0.61079 0.21145 1.00000
Ti1 Ti 0.05390 1.00000 1.00000 1.00000
I1 I 0.91970 0.32950 0.83766 1.00000
I2 I 0.24920 0.83766 0.67050 1.00000
I3 I 0.75735 0.16234 0.32950 1.00000
I4 I 0.08685 0.67050 0.16234 1.00000
I5 I 0.43253 0.00000 0.00000 1.00000
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