K3Rb2
Alexandria ALEXAlex-ID: agm013224322 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3_814_spg148
Rb K
2025-01-22 17:27:31
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm013224322).
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 agm013224322
data_agm013224322
_cell_length_a 11.86961
_cell_length_b 11.96586
_cell_length_c 11.90110
_cell_angle_alpha 89.97832
_cell_angle_beta 119.53558
_cell_angle_gamma 120.18345
_cell_volume 1200.47536
_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 0.92451 0.80652 0.32965 1.00000
K2 K 0.52395 0.33001 0.11849 1.00000
K3 K 0.21112 0.88109 0.80626 1.00000
K4 K 0.15059 0.57572 0.42492 1.00000
K5 K 0.84941 0.42428 0.57508 1.00000
K6 K 0.78888 0.11891 0.19374 1.00000
K7 K 0.47605 0.66999 0.88151 1.00000
K8 K 0.07549 0.19348 0.67035 1.00000
K9 K 0.00000 0.00000 0.00000 1.00000
Rb1 Rb 0.66564 0.73231 0.53782 1.00000
Rb2 Rb 0.80513 0.53768 0.93304 1.00000
Rb3 Rb 0.60424 0.06724 0.73246 1.00000
Rb4 Rb 0.39576 0.93276 0.26754 1.00000
Rb5 Rb 0.19487 0.46232 0.06696 1.00000
Rb6 Rb 0.33436 0.26769 0.46218 1.00000
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