RbCu3P3(O4F3)2
Alexandria ALEXAlex-ID: agm010973104 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C3D6E8_1_spg15
Cu5(PO5)2 Cu2P2O7 RbPF6
2025-02-02 23:20:34
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010973104).
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 agm010973104
data_agm010973104
_cell_length_a 10.42244
_cell_length_b 10.42244
_cell_length_c 7.92828
_cell_angle_alpha 78.65602
_cell_angle_beta 101.34398
_cell_angle_gamma 135.23131
_cell_volume 592.63402
_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
Rb1 Rb 0.34456 0.34456 0.75000 1.00000
Rb2 Rb 0.65544 0.65544 0.25000 1.00000
Cu1 Cu 0.13397 0.80404 0.32003 1.00000
Cu2 Cu 0.80404 0.13397 0.17997 1.00000
Cu3 Cu 0.86603 0.19596 0.67997 1.00000
Cu4 Cu 0.19596 0.86603 0.82003 1.00000
Cu5 Cu 0.50000 0.00000 0.50000 1.00000
Cu6 Cu 0.00000 0.50000 0.00000 1.00000
P1 P 0.11605 0.11605 0.25000 1.00000
P2 P 0.88395 0.88395 0.75000 1.00000
P3 P 0.14064 0.49092 0.40189 1.00000
P4 P 0.49092 0.14064 0.09811 1.00000
P5 P 0.85936 0.50908 0.59811 1.00000
P6 P 0.50908 0.85936 0.90189 1.00000
O1 O 0.08268 0.95805 0.21753 1.00000
O2 O 0.95805 0.08268 0.28247 1.00000
O3 O 0.91732 0.04195 0.78247 1.00000
O4 O 0.04195 0.91732 0.71753 1.00000
O5 O 0.19876 0.66641 0.43027 1.00000
O6 O 0.66641 0.19876 0.06973 1.00000
O7 O 0.80124 0.33359 0.56973 1.00000
O8 O 0.33359 0.80124 0.93027 1.00000
O9 O 0.09252 0.36049 0.56219 1.00000
O10 O 0.36049 0.09252 0.93781 1.00000
O11 O 0.90748 0.63951 0.43781 1.00000
O12 O 0.63951 0.90748 0.06219 1.00000
O13 O 0.00448 0.39697 0.24258 1.00000
O14 O 0.39697 0.00448 0.25742 1.00000
O15 O 0.99552 0.60303 0.75742 1.00000
O16 O 0.60303 0.99552 0.74258 1.00000
F1 F 0.32370 0.55405 0.35627 1.00000
F2 F 0.55405 0.32370 0.14373 1.00000
F3 F 0.67630 0.44595 0.64373 1.00000
F4 F 0.44595 0.67630 0.85627 1.00000
F5 F 0.02447 0.67893 0.07479 1.00000
F6 F 0.67893 0.02447 0.42521 1.00000
F7 F 0.97553 0.32107 0.92521 1.00000
F8 F 0.32107 0.97553 0.57479 1.00000
F9 F 0.22441 0.27265 0.09986 1.00000
F10 F 0.27265 0.22441 0.40014 1.00000
F11 F 0.77559 0.72735 0.90014 1.00000
F12 F 0.72735 0.77559 0.59986 1.00000
