KRb2I3
Alexandria ALEXAlex-ID: agm035928155 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_144_spg12
RbI KI
2024-12-31 09:19:08
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm035928155).
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 agm035928155
data_agm035928155
_cell_length_a 9.02416
_cell_length_b 9.02289
_cell_length_c 9.02869
_cell_angle_alpha 99.61535
_cell_angle_beta 99.56847
_cell_angle_gamma 119.99458
_cell_volume 600.30477
_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
K1 K 0.66726 0.83278 0.00002 1.00000
K2 K 0.33274 0.16722 0.99998 1.00000
Rb1 Rb 0.50000 0.00000 0.50000 1.00000
Rb2 Rb 0.00000 0.50000 0.00000 1.00000
Rb3 Rb 0.83522 0.66480 0.50002 1.00000
Rb4 Rb 0.16478 0.33520 0.49998 1.00000
I1 I 0.25942 0.75937 0.75824 1.00000
I2 I 0.74058 0.24063 0.24176 1.00000
I3 I 0.57915 0.41897 0.75698 1.00000
I4 I 0.91895 0.07913 0.75696 1.00000
I5 I 0.08105 0.92087 0.24304 1.00000
I6 I 0.42085 0.58103 0.24302 1.00000
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