PmHgPbI6
Alexandria ALEXAlex-ID: agm005100259 · Space group: P312 (#149)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD6_14_spg149
HgI PmI3 PbI2
2022-12-15 20:50:11.330170
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005100259).
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 agm005100259
data_agm005100259
_cell_length_a 8.00809
_cell_length_b 8.00811
_cell_length_c 7.34774
_cell_angle_alpha 89.94799
_cell_angle_beta 90.04355
_cell_angle_gamma 59.96917
_cell_volume 407.95093
_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
Pm1 Pm 0.33313 0.33318 0.49998 1.00000
Hg1 Hg 0.99988 0.99992 0.99998 1.00000
Pb1 Pb 0.66675 0.66677 0.50000 1.00000
I1 I 0.01124 0.34194 0.25335 1.00000
I2 I 0.34189 0.01125 0.74664 1.00000
I3 I 0.64736 0.34098 0.74614 1.00000
I4 I 0.01189 0.64665 0.74633 1.00000
I5 I 0.34098 0.64741 0.25383 1.00000
I6 I 0.64664 0.01194 0.25366 1.00000
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