Tl12Hg7Sb
Alexandria ALEXAlex-ID: agm005779032 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB7C12_31_spg148
Tl5Sb Tl4Hg3 Tl2Sb
2023-07-20 22:57:33.809514
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005779032).
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 agm005779032
data_agm005779032
_cell_length_a 9.31771
_cell_length_b 9.20191
_cell_length_c 9.20150
_cell_angle_alpha 109.20891
_cell_angle_beta 109.72760
_cell_angle_gamma 109.73269
_cell_volume 605.39298
_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 0.11766 0.46933 0.20476 1.00000
Tl2 Tl 0.08710 0.20476 0.73543 1.00000
Tl3 Tl 0.44861 0.65217 0.10517 1.00000
Tl4 Tl 0.65656 0.10517 0.45300 1.00000
Tl5 Tl 0.35167 0.26457 0.46933 1.00000
Tl6 Tl 0.20356 0.54700 0.65217 1.00000
Tl7 Tl 0.79644 0.45300 0.34783 1.00000
Tl8 Tl 0.64833 0.73543 0.53067 1.00000
Tl9 Tl 0.34344 0.89483 0.54700 1.00000
Tl10 Tl 0.55139 0.34783 0.89483 1.00000
Tl11 Tl 0.91290 0.79524 0.26457 1.00000
Tl12 Tl 0.88234 0.53067 0.79524 1.00000
Hg1 Hg 0.23501 0.85170 0.14525 1.00000
Hg2 Hg 0.91024 0.14525 0.29355 1.00000
Hg3 Hg 0.61669 0.70645 0.85170 1.00000
Hg4 Hg 0.50000 0.00000 0.00000 1.00000
Hg5 Hg 0.38331 0.29355 0.14830 1.00000
Hg6 Hg 0.08976 0.85475 0.70645 1.00000
Hg7 Hg 0.76499 0.14830 0.85475 1.00000
Sb1 Sb 0.00000 0.00000 0.00000 1.00000
