Ca3Tl2Bi3
Alexandria ALEXAlex-ID: agm009223973 · Space group: Immm (#71)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C3_13_spg12
Ca11TlBi9 Tl5Bi Tl2Bi
2024-03-10 04:51:20.337060
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009223973).
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 agm009223973
data_agm009223973
_cell_length_a 11.75165
_cell_length_b 11.75165
_cell_length_c 11.75165
_cell_angle_alpha 157.91916
_cell_angle_beta 155.96892
_cell_angle_gamma 32.86209
_cell_volume 248.22921
_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
Ca1 Ca 0.37170 0.87170 0.50000 1.00000
Ca2 Ca 0.62830 0.12830 0.50000 1.00000
Ca3 Ca 0.00000 0.00000 0.00000 1.00000
Tl1 Tl 0.75013 0.75013 0.00000 1.00000
Tl2 Tl 0.24987 0.24987 0.00000 1.00000
Bi1 Bi 0.87897 0.37897 0.50000 1.00000
Bi2 Bi 0.50000 0.50000 0.00000 1.00000
Bi3 Bi 0.12103 0.62103 0.50000 1.00000
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