TlPbBr3
Alexandria ALEXAlex-ID: agm002201540 · Space group: R3c (#161)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_6_spg140
Tl2Pb3Br8 Tl2PbBr4
2018-07-09 11:44:30
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002201540).
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 agm002201540
data_agm002201540
_cell_length_a 8.14984
_cell_length_b 8.14984
_cell_length_c 8.37864
_cell_angle_alpha 60.88864
_cell_angle_beta 60.88859
_cell_angle_gamma 59.97962
_cell_volume 398.65071
_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
Pb1 Pb 0.99705 0.99696 0.00880 1.00000
Pb2 Pb 0.49696 0.49705 0.50880 1.00000
Tl1 Tl 0.70652 0.70661 0.88067 1.00000
Tl2 Tl 0.20661 0.20652 0.38067 1.00000
Br1 Br 0.77453 0.14227 0.73206 1.00000
Br2 Br 0.14199 0.35148 0.73177 1.00000
Br3 Br 0.35127 0.77431 0.73220 1.00000
Br4 Br 0.85148 0.64199 0.23177 1.00000
Br5 Br 0.27431 0.85127 0.23220 1.00000
Br6 Br 0.64227 0.27453 0.23206 1.00000
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