Rb2PSeBr5
Alexandria ALEXAlex-ID: agm005167707 · Space group: I4mm (#107)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_207_spg107
RbBr PBr3 Se
2023-01-17 21:17:39.113265
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005167707).
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 agm005167707
data_agm005167707
_cell_length_a 7.41326
_cell_length_b 7.41326
_cell_length_c 7.41326
_cell_angle_alpha 92.39193
_cell_angle_beta 118.62876
_cell_angle_gamma 118.62876
_cell_volume 293.77308
_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 0.50000 0.25195 0.75195 1.00000
Rb2 Rb 0.50000 0.75195 0.25195 1.00000
P1 P 1.00000 0.98618 0.98618 1.00000
Se1 Se 0.00000 0.76468 0.76468 1.00000
Br1 Br 0.46539 0.23482 0.23482 1.00000
Br2 Br 0.53461 0.76943 0.76943 1.00000
Br3 Br 0.00000 0.76942 0.23482 1.00000
Br4 Br 0.00000 0.23482 0.76942 1.00000
Br5 Br 0.00000 0.23681 0.23681 1.00000
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