Th6Tl5Hg
Alexandria ALEXAlex-ID: agm006138249 · Space group: Cmmm (#65)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C6_47_spg65
ThTl ThHg
2023-09-17 05:19:57.016491
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006138249).
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 agm006138249
data_agm006138249
_cell_length_a 4.98885
_cell_length_b 9.28970
_cell_length_c 7.90653
_cell_angle_alpha 90.00037
_cell_angle_beta 71.18350
_cell_angle_gamma 90.00050
_cell_volume 346.84445
_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 0.66681 0.50000 0.66637 1.00000
Tl2 Tl 0.33360 1.00000 0.33231 1.00000
Tl3 Tl 0.00000 0.50000 0.00000 1.00000
Tl4 Tl 0.66640 0.00000 0.66769 1.00000
Tl5 Tl 0.33319 0.50000 0.33363 1.00000
Hg1 Hg 0.00000 0.00000 0.00000 1.00000
Th1 Th 0.83388 0.75121 0.33210 1.00000
Th2 Th 0.83388 0.24879 0.33210 1.00000
Th3 Th 0.50000 0.24713 0.99999 1.00000
Th4 Th 0.50000 0.75287 0.00001 1.00000
Th5 Th 0.16612 0.75121 0.66790 1.00000
Th6 Th 0.16612 0.24879 0.66790 1.00000
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