H2OsPbI8
Alexandria ALEXAlex-ID: agm007547533 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_208_spg12
I H6I Os PbI2
2024-07-09 15:16:06.662807
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007547533).
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 agm007547533
data_agm007547533
_cell_length_a 7.21109
_cell_length_b 7.51951
_cell_length_c 8.86089
_cell_angle_alpha 87.94575
_cell_angle_beta 88.69048
_cell_angle_gamma 84.48056
_cell_volume 477.84597
_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
H1 H 0.75306 0.70258 0.27039 1.00000
H2 H 0.24694 0.29742 0.72961 1.00000
Os1 Os 0.00000 0.00000 0.00000 1.00000
Pb1 Pb 0.00000 0.00000 0.50000 1.00000
I1 I 0.21068 0.81520 0.78971 1.00000
I2 I 0.21431 0.27498 0.96756 1.00000
I3 I 0.76584 0.15291 0.78686 1.00000
I4 I 0.78932 0.18480 0.21029 1.00000
I5 I 0.78569 0.72502 0.03244 1.00000
I6 I 0.23416 0.84709 0.21314 1.00000
I7 I 0.27730 0.31729 0.52915 1.00000
I8 I 0.72270 0.68271 0.47085 1.00000
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