HgPbI4
Alexandria ALEXAlex-ID: agm005779189 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_1119_spg15
HgI2 PbI2
2023-07-28 13:05:31.424005
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005779189).
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 agm005779189
data_agm005779189
_cell_length_a 8.04152
_cell_length_b 8.12783
_cell_length_c 9.95353
_cell_angle_alpha 104.79949
_cell_angle_beta 104.44562
_cell_angle_gamma 112.23394
_cell_volume 536.91043
_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
Hg1 Hg 0.42194 0.17194 0.84387 1.00000
Hg2 Hg 0.57806 0.82806 0.15613 1.00000
Pb1 Pb 0.92923 0.67923 0.85846 1.00000
Pb2 Pb 0.07077 0.32077 0.14154 1.00000
I1 I 0.44384 0.70689 0.37448 1.00000
I2 I 0.67511 0.91230 0.88943 1.00000
I3 I 0.06937 0.83242 0.62552 1.00000
I4 I 0.78567 0.52287 0.11057 1.00000
I5 I 0.55616 0.29311 0.62552 1.00000
I6 I 0.93063 0.16758 0.37448 1.00000
I7 I 0.32489 0.08770 0.11057 1.00000
I8 I 0.21433 0.47713 0.88943 1.00000
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