TlPbBrO2
Alexandria ALEXAlex-ID: agm005014377 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2_29_spg11
TlPb8Br9O4 PbBr2 Pb2Br2O Tl15PbO24
2022-07-04 21:25:40.930743
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005014377).
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 agm005014377
data_agm005014377
_cell_length_a 4.28760
_cell_length_b 7.39217
_cell_length_c 8.09441
_cell_angle_alpha 92.47087
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 256.31098
_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
Tl1 Tl 0.25000 0.89350 0.85956 1.00000
Tl2 Tl 0.75000 0.10650 0.14044 1.00000
Pb1 Pb 0.75000 0.18075 0.61509 1.00000
Pb2 Pb 0.25000 0.81925 0.38491 1.00000
Br1 Br 0.75000 0.45379 0.22871 1.00000
Br2 Br 0.25000 0.54621 0.77129 1.00000
O1 O 0.75000 0.01903 0.87329 1.00000
O2 O 0.25000 0.98097 0.12671 1.00000
O3 O 0.25000 0.02658 0.62001 1.00000
O4 O 0.75000 0.97342 0.37999 1.00000
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