Cs3TlBi2
Alexandria ALEXAlex-ID: agm005677758 · Space group: Ibam (#72)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_17_spg72
Cs2TlBi CsBi
2023-08-17 12:33:35.774448
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005677758).
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 agm005677758
data_agm005677758
_cell_length_a 9.44312
_cell_length_b 8.15794
_cell_length_c 10.43365
_cell_angle_alpha 113.01323
_cell_angle_beta 116.90625
_cell_angle_gamma 89.99999
_cell_volume 644.20984
_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
Cs1 Cs 0.36620 0.67157 0.34315 1.00000
Cs2 Cs 0.63380 0.32843 0.65685 1.00000
Cs3 Cs 0.02305 0.82843 0.65685 1.00000
Cs4 Cs 0.97695 0.17157 0.34315 1.00000
Cs5 Cs 0.50000 0.75000 0.00000 1.00000
Cs6 Cs 0.50000 0.25000 0.00000 1.00000
Tl1 Tl 0.00000 0.25000 0.00000 1.00000
Tl2 Tl 0.00000 0.75000 0.00000 1.00000
Bi1 Bi 0.28246 0.09508 0.19015 1.00000
Bi2 Bi 0.71754 0.90492 0.80985 1.00000
Bi3 Bi 0.09231 0.40492 0.80985 1.00000
Bi4 Bi 0.90769 0.59508 0.19015 1.00000
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