CsTeCl3
Alexandria ALEXAlex-ID: agm005756004 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_7562_spg2
Cs2TeCl6 Te
2023-07-03 09:24:28.112409
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005756004).
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
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# CIF generated by HEAS from Alexandria entry agm005756004
data_agm005756004
_cell_length_a 9.73273
_cell_length_b 7.44498
_cell_length_c 10.52426
_cell_angle_alpha 65.95948
_cell_angle_beta 55.46666
_cell_angle_gamma 104.46681
_cell_volume 441.30298
_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 0.77639 0.42447 0.32046 1.00000
Cs2 Cs 0.32684 0.10150 0.14306 1.00000
Te1 Te 0.04838 0.26466 0.58897 1.00000
Te2 Te 0.05482 0.26130 0.87455 1.00000
Cl1 Cl 0.26073 0.54614 0.20380 1.00000
Cl2 Cl 0.82261 0.39033 0.97280 1.00000
Cl3 Cl 0.26460 0.08820 0.84278 1.00000
Cl4 Cl 0.83856 0.43772 0.62076 1.00000
Cl5 Cl 0.84248 0.97984 0.25973 1.00000
Cl6 Cl 0.28061 0.13563 0.49071 1.00000
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