Tl5Hg6Bi
Alexandria ALEXAlex-ID: agm006111791 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C6_148_spg71
Tl5Bi Hg
2023-08-27 21:55:39.905063
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006111791).
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 agm006111791
data_agm006111791
_cell_length_a 5.95738
_cell_length_b 8.52610
_cell_length_c 8.52602
_cell_angle_alpha 75.29843
_cell_angle_beta 114.62690
_cell_angle_gamma 114.62703
_cell_volume 356.17718
_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
Tl1 Tl 0.50000 0.16510 0.83490 1.00000
Tl2 Tl 0.00000 0.33313 0.66687 1.00000
Tl3 Tl 0.50000 0.50000 0.50000 1.00000
Tl4 Tl 1.00000 0.66687 0.33313 1.00000
Tl5 Tl 0.50000 0.83490 0.16510 1.00000
Hg1 Hg 0.26225 0.08631 0.41621 1.00000
Hg2 Hg 0.73774 0.58378 0.91369 1.00000
Hg3 Hg 0.76640 0.25025 0.25025 1.00000
Hg4 Hg 0.23360 0.74975 0.74975 1.00000
Hg5 Hg 0.26226 0.41622 0.08631 1.00000
Hg6 Hg 0.73775 0.91369 0.58379 1.00000
Bi1 Bi 0.00000 0.00000 0.00000 1.00000
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