Rb3TiSe5
Alexandria ALEXAlex-ID: agm072646835 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C5_961_spg8
Rb2TiSe3 Rb2Se3 Rb2Se5
2024-09-25 01:01:12.111811
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072646835).
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 agm072646835
data_agm072646835
_cell_length_a 5.61147
_cell_length_b 8.00853
_cell_length_c 8.74584
_cell_angle_alpha 123.00694
_cell_angle_beta 89.82534
_cell_angle_gamma 92.50319
_cell_volume 329.18512
_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 0.09528 0.48058 0.99251 1.00000
Rb2 Rb 0.50036 0.00179 0.49909 1.00000
Rb3 Rb 0.09565 0.48061 0.49202 1.00000
Ti1 Ti 0.75449 0.90856 0.95318 1.00000
Se1 Se 0.41087 0.14443 0.07155 1.00000
Se2 Se 0.60958 0.46144 0.23387 1.00000
Se3 Se 0.59313 0.57710 0.78921 1.00000
Se4 Se 0.97178 0.97284 0.21598 1.00000
Se5 Se 0.96883 0.97265 0.75259 1.00000
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