RbCa2I6
Alexandria ALEXAlex-ID: agm097702997 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_3654_spg2
RbI3 RbCaI3 CaI2
2025-04-06 19:08:50
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097702997).
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
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# CIF generated by HEAS from Alexandria entry agm097702997
data_agm097702997
_cell_length_a 6.17513
_cell_length_b 6.27761
_cell_length_c 11.84576
_cell_angle_alpha 83.94007
_cell_angle_beta 84.34019
_cell_angle_gamma 94.83833
_cell_volume 452.32115
_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 0.39843 0.37337 0.26952 1.00000
Ca1 Ca 0.84693 0.11072 0.89752 1.00000
Ca2 Ca 0.93274 0.67620 0.59737 1.00000
I1 I 0.34018 0.16494 0.95124 1.00000
I2 I 0.43884 0.63097 0.55078 1.00000
I3 I 0.06104 0.81027 0.33361 1.00000
I4 I 0.89988 0.62410 0.86385 1.00000
I5 I 0.69615 0.94592 0.15686 1.00000
I6 I 0.88580 0.16350 0.62926 1.00000
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