RbCa(PO3)2
Alexandria ALEXAlex-ID: agm004945293 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_395_spg15
Rb2CaP2O7 RbCa(PO3)3 Ca2P2O7 P
2022-07-31 00:24:46.861897
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004945293).
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 agm004945293
data_agm004945293
_cell_length_a 7.16163
_cell_length_b 7.16163
_cell_length_c 6.08464
_cell_angle_alpha 101.43201
_cell_angle_beta 101.43201
_cell_angle_gamma 88.30007
_cell_volume 299.79981
_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 0.18733 0.81267 0.25000 1.00000
Rb2 Rb 0.81267 0.18733 0.75000 1.00000
Ca1 Ca 0.61483 0.38517 0.25000 1.00000
Ca2 Ca 0.38517 0.61483 0.75000 1.00000
P1 P 0.29275 0.14451 0.77866 1.00000
P2 P 0.85549 0.70725 0.72134 1.00000
P3 P 0.70725 0.85549 0.22134 1.00000
P4 P 0.14451 0.29275 0.27866 1.00000
O1 O 0.94346 0.37287 0.23417 1.00000
O2 O 0.62713 0.05654 0.26583 1.00000
O3 O 0.05654 0.62713 0.76583 1.00000
O4 O 0.37287 0.94346 0.73417 1.00000
O5 O 0.18671 0.15131 0.05272 1.00000
O6 O 0.84869 0.81329 0.44728 1.00000
O7 O 0.81329 0.84869 0.94728 1.00000
O8 O 0.15131 0.18671 0.55272 1.00000
O9 O 0.30685 0.44461 0.36512 1.00000
O10 O 0.55539 0.69315 0.13488 1.00000
O11 O 0.69315 0.55539 0.63488 1.00000
O12 O 0.44461 0.30685 0.86512 1.00000
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