RbNa2PaO4
Alexandria ALEXAlex-ID: agm004787294 · Space group: I-42m (#121)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_41_spg42
Rb3PaO4 Na3PaO4
2023-01-28 02:17:31.859446
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004787294).
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 agm004787294
data_agm004787294
_cell_length_a 6.19038
_cell_length_b 5.89011
_cell_length_c 5.89010
_cell_angle_alpha 63.40264
_cell_angle_beta 58.30047
_cell_angle_gamma 58.30044
_cell_volume 151.03397
_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 1.00000 1.00000 0.00000 1.00000
Na1 Na 0.25000 0.25001 0.24999 1.00000
Na2 Na 0.75000 0.75001 0.74999 1.00000
Pa1 Pa 0.50000 0.49998 0.50002 1.00000
O1 O 0.45028 0.15672 0.54969 1.00000
O2 O 0.15674 0.84324 0.45026 1.00000
O3 O 0.84326 0.54974 0.15676 1.00000
O4 O 0.54972 0.45031 0.84328 1.00000
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