TePbCl6
Alexandria ALEXAlex-ID: agm003766331 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_206_spg148
PbCl2 TeCl4
2022-04-20 00:10:37.387276
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003766331).
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 agm003766331
data_agm003766331
_cell_length_a 6.78812
_cell_length_b 6.78750
_cell_length_c 7.38625
_cell_angle_alpha 62.64132
_cell_angle_beta 62.64454
_cell_angle_gamma 60.00502
_cell_volume 249.81902
_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
Te1 Te 0.00000 0.00000 0.00000 1.00000
Pb1 Pb 0.50000 0.50000 0.50000 1.00000
Cl1 Cl 0.06358 0.39628 0.76461 1.00000
Cl2 Cl 0.77561 0.06361 0.76456 1.00000
Cl3 Cl 0.60379 0.22429 0.23551 1.00000
Cl4 Cl 0.22439 0.93639 0.23544 1.00000
Cl5 Cl 0.93642 0.60372 0.23539 1.00000
Cl6 Cl 0.39621 0.77571 0.76449 1.00000
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