Ga5PbI8
Alexandria ALEXAlex-ID: agm006116727 · Space group: I-4 (#82)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C8_140_spg82
Ga2I3 Ga2PbI6 Ga
2023-08-11 03:06:35.284933
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006116727).
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 agm006116727
data_agm006116727
_cell_length_a 8.87582
_cell_length_b 8.87582
_cell_length_c 8.87582
_cell_angle_alpha 104.20300
_cell_angle_beta 104.20303
_cell_angle_gamma 120.61610
_cell_volume 522.75325
_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
Ga1 Ga 0.87176 0.35808 0.96938 1.00000
Ga2 Ga 0.64192 0.61130 0.51367 1.00000
Ga3 Ga 0.38870 0.90238 0.03062 1.00000
Ga4 Ga 0.50000 0.50000 0.00000 1.00000
Ga5 Ga 0.09762 0.12824 0.48633 1.00000
Pb1 Pb 0.25000 0.75000 0.50000 1.00000
I1 I 0.07575 0.81849 0.17940 1.00000
I2 I 0.18151 0.36090 0.25726 1.00000
I3 I 0.63205 0.88051 0.32957 1.00000
I4 I 0.11949 0.44906 0.75155 1.00000
I5 I 0.69751 0.36795 0.24845 1.00000
I6 I 0.10365 0.92425 0.74274 1.00000
I7 I 0.63910 0.89635 0.82060 1.00000
I8 I 0.55094 0.30249 0.67043 1.00000
Get direct link