RbAsSe3
Alexandria ALEXAlex-ID: agm002136455 · Space group: P3_121 (#152)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_327_spg152
RbAsSe2 Se
2017-04-10 19:14:01
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002136455).
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
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm002136455
data_agm002136455
_cell_length_a 7.63718
_cell_length_b 7.63758
_cell_length_c 20.55184
_cell_angle_alpha 90.00024
_cell_angle_beta 90.00000
_cell_angle_gamma 119.99827
_cell_volume 1038.19143
_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
As1 As 0.07881 0.94149 0.27636 1.00000
As2 As 0.86266 0.92117 0.94304 1.00000
As3 As 0.94150 0.07883 0.05696 1.00000
As4 As 0.92115 0.86265 0.39029 1.00000
As5 As 0.13732 0.05851 0.72364 1.00000
As6 As 0.05850 0.13735 0.60971 1.00000
Se1 Se 0.71540 0.98900 0.60320 1.00000
Se2 Se 0.28458 0.27363 0.06345 1.00000
Se3 Se 0.18920 0.92943 0.55191 1.00000
Se4 Se 0.81083 0.74026 0.11475 1.00000
Se5 Se 0.78152 0.52679 0.41489 1.00000
Se6 Se 0.92949 0.18922 0.78142 1.00000
Se7 Se 0.01095 0.72637 0.93655 1.00000
Se8 Se 0.74027 0.81078 0.21858 1.00000
Se9 Se 0.25473 0.47321 0.58511 1.00000
Se10 Se 0.21848 0.74528 0.25179 1.00000
Se11 Se 0.98901 0.71545 0.73013 1.00000
Se12 Se 0.52679 0.78151 0.91844 1.00000
Se13 Se 0.74528 0.21849 0.08156 1.00000
Se14 Se 0.72640 0.01100 0.39680 1.00000
Se15 Se 0.47320 0.25472 0.74821 1.00000
Se16 Se 0.07058 0.25974 0.88525 1.00000
Se17 Se 0.25977 0.07057 0.44809 1.00000
Se18 Se 0.27356 0.28455 0.26987 1.00000
Rb1 Rb 0.45416 0.71747 0.74586 1.00000
Rb2 Rb 0.71746 0.45417 0.58747 1.00000
Rb3 Rb 0.54583 0.26327 0.92079 1.00000
Rb4 Rb 0.26330 0.54583 0.41253 1.00000
Rb5 Rb 0.28256 0.73673 0.07921 1.00000
Rb6 Rb 0.73670 0.28253 0.25414 1.00000
