BiTe2Pb2Cl3
Alexandria ALEXAlex-ID: agm007052513 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D3_87_spg14
Bi2Te4Pb PbCl2
2023-12-27 20:44:11.456223
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007052513).
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 agm007052513
data_agm007052513
_cell_length_a 6.46329
_cell_length_b 20.64202
_cell_length_c 8.60641
_cell_angle_alpha 90.00000
_cell_angle_beta 90.22842
_cell_angle_gamma 90.00000
_cell_volume 1148.21910
_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 0.97024 0.74849 0.94649 1.00000
Pb2 Pb 0.02976 0.25151 0.05351 1.00000
Pb3 Pb 0.02976 0.24849 0.55351 1.00000
Pb4 Pb 0.97024 0.75151 0.44649 1.00000
Pb5 Pb 0.25149 0.04993 0.62477 1.00000
Pb6 Pb 0.74851 0.95007 0.37523 1.00000
Pb7 Pb 0.74851 0.54993 0.87523 1.00000
Pb8 Pb 0.25149 0.45007 0.12477 1.00000
Te1 Te 0.24924 0.56105 0.38437 1.00000
Te2 Te 0.75076 0.43895 0.61563 1.00000
Te3 Te 0.75076 0.06105 0.11563 1.00000
Te4 Te 0.24924 0.93895 0.88437 1.00000
Te5 Te 0.24868 0.56167 0.87740 1.00000
Te6 Te 0.75132 0.43833 0.12260 1.00000
Te7 Te 0.75132 0.06167 0.62260 1.00000
Te8 Te 0.24868 0.93833 0.37740 1.00000
Bi1 Bi 0.24293 0.03863 0.13375 1.00000
Bi2 Bi 0.75707 0.96137 0.86625 1.00000
Bi3 Bi 0.75707 0.53863 0.36625 1.00000
Bi4 Bi 0.24293 0.46137 0.63375 1.00000
Cl1 Cl 0.22919 0.15170 0.37021 1.00000
Cl2 Cl 0.77081 0.84830 0.62979 1.00000
Cl3 Cl 0.77081 0.65170 0.12979 1.00000
Cl4 Cl 0.22919 0.34830 0.87021 1.00000
Cl5 Cl 0.22464 0.15177 0.89164 1.00000
Cl6 Cl 0.77536 0.84823 0.10836 1.00000
Cl7 Cl 0.77536 0.65177 0.60836 1.00000
Cl8 Cl 0.22464 0.34823 0.39164 1.00000
Cl9 Cl 0.25548 0.74650 0.16698 1.00000
Cl10 Cl 0.74452 0.25350 0.83302 1.00000
Cl11 Cl 0.74452 0.24650 0.33302 1.00000
Cl12 Cl 0.25548 0.75350 0.66698 1.00000
