Rb2AlFeSe4
Alexandria ALEXAlex-ID: agm017672566 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_114_spg70
RbFeSe2 RbAlSe2
2024-12-08 02:28:38
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017672566).
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 agm017672566
data_agm017672566
_cell_length_a 7.71065
_cell_length_b 7.71065
_cell_length_c 12.81473
_cell_angle_alpha 84.93538
_cell_angle_beta 95.06462
_cell_angle_gamma 45.09836
_cell_volume 525.16666
_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 0.05388 0.69560 0.60897 1.00000
Rb2 Rb 0.69560 0.05388 0.89103 1.00000
Rb3 Rb 0.94612 0.30440 0.39103 1.00000
Rb4 Rb 0.30440 0.94612 0.10897 1.00000
Al1 Al 0.62452 0.62452 0.75000 1.00000
Al2 Al 0.37548 0.37548 0.25000 1.00000
Fe1 Fe 0.12460 0.12460 0.75000 1.00000
Fe2 Fe 0.87540 0.87540 0.25000 1.00000
Se1 Se 0.66734 0.27558 0.14312 1.00000
Se2 Se 0.58178 0.97694 0.35685 1.00000
Se3 Se 0.27558 0.66734 0.35688 1.00000
Se4 Se 0.97694 0.58178 0.14315 1.00000
Se5 Se 0.33266 0.72442 0.85688 1.00000
Se6 Se 0.41822 0.02306 0.64315 1.00000
Se7 Se 0.72442 0.33266 0.64312 1.00000
Se8 Se 0.02306 0.41822 0.85685 1.00000
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