In3Pb5Br
Alexandria ALEXAlex-ID: agm072470004 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C5_1604_spg8
PbBr2 In Pb
2024-09-23 19:43:40.272014
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072470004).
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 agm072470004
data_agm072470004
_cell_length_a 4.88343
_cell_length_b 7.68852
_cell_length_c 9.15850
_cell_angle_alpha 56.56823
_cell_angle_beta 74.45132
_cell_angle_gamma 89.63853
_cell_volume 272.16244
_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
In1 In 0.89110 0.76989 0.55724 1.00000
In2 In 0.44503 0.55506 0.44050 1.00000
In3 In 0.99474 0.31587 0.33931 1.00000
Pb1 Pb 0.33682 0.00030 0.66106 1.00000
Pb2 Pb 0.22072 0.45709 0.89551 1.00000
Pb3 Pb 0.65944 0.66593 0.01216 1.00000
Pb4 Pb 0.79148 0.24077 0.75086 1.00000
Pb5 Pb 0.55360 0.10584 0.22862 1.00000
Br1 Br 0.10706 0.88923 0.11475 1.00000
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