KRb4Na3
Alexandria ALEXAlex-ID: agm005990889 · Space group: P4/mmm (#123)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4_767_spg123
Na Rb KNa2
2023-09-30 12:43:10.710783
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005990889).
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 agm005990889
data_agm005990889
_cell_length_a 7.17125
_cell_length_b 10.24395
_cell_length_c 14.33416
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1053.01421
_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
Na1 Na 0.00000 0.00000 0.00000 1.00000
Na2 Na 0.00000 0.00000 0.50000 1.00000
Na3 Na 0.49813 0.00000 0.75000 1.00000
Na4 Na 0.50187 0.00000 0.25000 1.00000
Na5 Na 0.49974 0.50000 0.75000 1.00000
Na6 Na 0.50026 0.50000 0.25000 1.00000
K1 K 0.00000 0.50000 0.00000 1.00000
K2 K 0.00000 0.50000 0.50000 1.00000
Rb1 Rb 0.50000 0.76585 0.00000 1.00000
Rb2 Rb 0.50000 0.76585 0.50000 1.00000
Rb3 Rb 0.50000 0.23415 0.00000 1.00000
Rb4 Rb 0.50000 0.23415 0.50000 1.00000
Rb5 Rb 0.99848 0.76595 0.75000 1.00000
Rb6 Rb 0.00152 0.76595 0.25000 1.00000
Rb7 Rb 0.00152 0.23405 0.25000 1.00000
Rb8 Rb 0.99848 0.23405 0.75000 1.00000
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