Rb3H2I
Alexandria ALEXAlex-ID: agm005754512 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_140_spg74
RbH RbI
2023-07-09 22:26:54.108955
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005754512).
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 agm005754512
data_agm005754512
_cell_length_a 8.26163
_cell_length_b 8.61428
_cell_length_c 8.61427
_cell_angle_alpha 53.57150
_cell_angle_beta 61.34518
_cell_angle_gamma 61.34519
_cell_volume 416.05808
_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
Rb1 Rb 0.00000 0.73982 0.26018 1.00000
Rb2 Rb 1.00000 0.26018 0.73982 1.00000
Rb3 Rb 0.50000 0.76018 0.23982 1.00000
Rb4 Rb 0.50000 0.00000 0.50000 1.00000
Rb5 Rb 0.50000 0.50000 0.00000 1.00000
Rb6 Rb 0.50000 0.23982 0.76018 1.00000
H1 H 0.29907 0.92152 0.92152 1.00000
H2 H 0.35789 0.42152 0.42152 1.00000
H3 H 0.64211 0.57848 0.57848 1.00000
H4 H 0.70093 0.07848 0.07848 1.00000
I1 I 0.12097 0.25000 0.25000 1.00000
I2 I 0.87903 0.75000 0.75000 1.00000
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