KRbO2
Alexandria ALEXAlex-ID: agm078102903 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_10676_spg33
KRbO2
2025-03-12 07:31:45
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm078102903).
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 agm078102903
data_agm078102903
_cell_length_a 5.37301
_cell_length_b 7.31238
_cell_length_c 8.29184
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 325.78271
_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 0.25000 0.11159 0.60456 1.00000
K2 K 0.75000 0.88841 0.39544 1.00000
K3 K 0.75000 0.38841 0.10456 1.00000
K4 K 0.25000 0.61159 0.89544 1.00000
Rb1 Rb 0.25000 0.05542 0.15163 1.00000
Rb2 Rb 0.75000 0.94458 0.84837 1.00000
Rb3 Rb 0.75000 0.44458 0.65163 1.00000
Rb4 Rb 0.25000 0.55542 0.34837 1.00000
O1 O 0.60710 0.23938 0.38481 1.00000
O2 O 0.39290 0.76062 0.61519 1.00000
O3 O 0.39290 0.26062 0.88481 1.00000
O4 O 0.60710 0.73938 0.11519 1.00000
O5 O 0.89290 0.73938 0.11519 1.00000
O6 O 0.10710 0.26062 0.88481 1.00000
O7 O 0.10710 0.76062 0.61519 1.00000
O8 O 0.89290 0.23938 0.38481 1.00000
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