BiPb2Se2Br3
Alexandria ALEXAlex-ID: agm007052145 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D3_87_spg14
Bi2PbSe4 PbBr2
2023-12-26 20:39:22.532832
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007052145).
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 agm007052145
data_agm007052145
_cell_length_a 7.50826
_cell_length_b 19.85172
_cell_length_c 8.72182
_cell_angle_alpha 90.00000
_cell_angle_beta 89.72589
_cell_angle_gamma 90.00000
_cell_volume 1299.98793
_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 0.18643 0.18904 0.64120 1.00000
Pb2 Pb 0.81357 0.81096 0.35880 1.00000
Pb3 Pb 0.81357 0.68904 0.85880 1.00000
Pb4 Pb 0.18643 0.31096 0.14120 1.00000
Pb5 Pb 0.24127 0.51472 0.13103 1.00000
Pb6 Pb 0.75873 0.48528 0.86897 1.00000
Pb7 Pb 0.75873 0.01472 0.36897 1.00000
Pb8 Pb 0.24127 0.98528 0.63103 1.00000
Se1 Se 0.07016 0.58642 0.39579 1.00000
Se2 Se 0.92984 0.41358 0.60421 1.00000
Se3 Se 0.92984 0.08642 0.10421 1.00000
Se4 Se 0.07016 0.91358 0.89579 1.00000
Se5 Se 0.06718 0.58181 0.86156 1.00000
Se6 Se 0.93282 0.41819 0.13844 1.00000
Se7 Se 0.93282 0.08181 0.63844 1.00000
Se8 Se 0.06718 0.91819 0.36156 1.00000
Bi1 Bi 0.21185 0.50352 0.62005 1.00000
Bi2 Bi 0.78815 0.49648 0.37995 1.00000
Bi3 Bi 0.78815 0.00352 0.87995 1.00000
Bi4 Bi 0.21185 0.99648 0.12005 1.00000
Br1 Br 0.01780 0.74170 0.11431 1.00000
Br2 Br 0.98220 0.25830 0.88569 1.00000
Br3 Br 0.98220 0.24170 0.38569 1.00000
Br4 Br 0.01780 0.75830 0.61431 1.00000
Br5 Br 0.37901 0.09554 0.38661 1.00000
Br6 Br 0.62099 0.90446 0.61339 1.00000
Br7 Br 0.62099 0.59554 0.11339 1.00000
Br8 Br 0.37901 0.40446 0.88661 1.00000
Br9 Br 0.41185 0.08749 0.87262 1.00000
Br10 Br 0.58815 0.91251 0.12738 1.00000
Br11 Br 0.58815 0.58749 0.62738 1.00000
Br12 Br 0.41185 0.41251 0.37262 1.00000
