Tl12CdPb6
Alexandria ALEXAlex-ID: agm006111233 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB6C12_0_spg204
Tl5Cd2 Tl TlPb
2023-08-25 16:37:15.247710
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006111233).
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 agm006111233
data_agm006111233
_cell_length_a 9.09414
_cell_length_b 9.09414
_cell_length_c 9.09414
_cell_angle_alpha 107.60156
_cell_angle_beta 107.60155
_cell_angle_gamma 107.60155
_cell_volume 615.80221
_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 0.51272 0.18177 0.63675 1.00000
Tl2 Tl 0.18177 0.63675 0.51272 1.00000
Tl3 Tl 0.63675 0.51272 0.18177 1.00000
Tl4 Tl 0.48728 0.81823 0.36325 1.00000
Tl5 Tl 0.81823 0.36325 0.48728 1.00000
Tl6 Tl 0.36325 0.48728 0.81823 1.00000
Tl7 Tl 0.27357 0.07242 0.82022 1.00000
Tl8 Tl 0.17978 0.72643 0.92758 1.00000
Tl9 Tl 0.92758 0.17978 0.72643 1.00000
Tl10 Tl 0.72643 0.92758 0.17978 1.00000
Tl11 Tl 0.82022 0.27357 0.07242 1.00000
Tl12 Tl 0.07242 0.82022 0.27357 1.00000
Cd1 Cd 0.00000 0.00000 0.00000 1.00000
Pb1 Pb 0.13985 0.23108 0.40265 1.00000
Pb2 Pb 0.76892 0.59735 0.86015 1.00000
Pb3 Pb 0.59735 0.86015 0.76892 1.00000
Pb4 Pb 0.86015 0.76892 0.59735 1.00000
Pb5 Pb 0.23108 0.40265 0.13985 1.00000
Pb6 Pb 0.40265 0.13985 0.23108 1.00000
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