Rb2Na12Tl5
Alexandria ALEXAlex-ID: agm005679128 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B5C12_0_spg166
Na5Tl2 Na2Tl Rb
2023-06-25 23:30:20.811920
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005679128).
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 agm005679128
data_agm005679128
_cell_length_a 8.87987
_cell_length_b 8.87987
_cell_length_c 8.87987
_cell_angle_alpha 84.28708
_cell_angle_beta 84.28708
_cell_angle_gamma 84.28708
_cell_volume 690.41082
_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 0.65954 0.65954 0.65954 1.00000
Rb2 Rb 0.34046 0.34046 0.34046 1.00000
Na1 Na 0.27706 0.72294 1.00000 1.00000
Na2 Na 0.72294 1.00000 0.27706 1.00000
Na3 Na 0.00000 0.27706 0.72294 1.00000
Na4 Na 0.72294 0.27706 0.00000 1.00000
Na5 Na 0.27706 0.00000 0.72294 1.00000
Na6 Na 1.00000 0.72294 0.27706 1.00000
Na7 Na 0.33933 0.33933 0.88755 1.00000
Na8 Na 0.33933 0.88755 0.33933 1.00000
Na9 Na 0.88755 0.33933 0.33933 1.00000
Na10 Na 0.66067 0.11245 0.66067 1.00000
Na11 Na 0.66067 0.66067 0.11245 1.00000
Na12 Na 0.11245 0.66067 0.66067 1.00000
Tl1 Tl 0.00000 0.00000 0.50000 1.00000
Tl2 Tl 0.00000 0.50000 0.00000 1.00000
Tl3 Tl 0.50000 0.00000 0.00000 1.00000
Tl4 Tl 0.90273 0.90273 0.90273 1.00000
Tl5 Tl 0.09727 0.09727 0.09727 1.00000
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