KRb(PO3)2
Alexandria ALEXAlex-ID: agm016998323 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_262_spg15
KPO3 RbPO3
2024-12-06 00:12:24
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm016998323).
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 agm016998323
data_agm016998323
_cell_length_a 8.33550
_cell_length_b 8.33550
_cell_length_c 4.77194
_cell_angle_alpha 89.29319
_cell_angle_beta 90.70681
_cell_angle_gamma 85.38513
_cell_volume 330.42743
_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 0.32524 0.32524 0.75000 1.00000
K2 K 0.67476 0.67476 0.25000 1.00000
Rb1 Rb 0.88176 0.88176 0.75000 1.00000
Rb2 Rb 0.11824 0.11824 0.25000 1.00000
P1 P 0.80174 0.35220 0.71894 1.00000
P2 P 0.35220 0.80174 0.78106 1.00000
P3 P 0.19826 0.64780 0.28106 1.00000
P4 P 0.64780 0.19826 0.21894 1.00000
O1 O 0.95006 0.23820 0.74159 1.00000
O2 O 0.23820 0.95006 0.75841 1.00000
O3 O 0.04994 0.76180 0.25841 1.00000
O4 O 0.76180 0.04994 0.24159 1.00000
O5 O 0.80664 0.52829 0.77094 1.00000
O6 O 0.52829 0.80664 0.72906 1.00000
O7 O 0.19336 0.47171 0.22906 1.00000
O8 O 0.47171 0.19336 0.27094 1.00000
O9 O 0.71660 0.34274 0.40818 1.00000
O10 O 0.34274 0.71660 0.09182 1.00000
O11 O 0.28340 0.65726 0.59182 1.00000
O12 O 0.65726 0.28340 0.90818 1.00000
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