K5Tl6Pb
Alexandria ALEXAlex-ID: agm006136223 · Space group: Cmmm (#65)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C6_51_spg65
KTl2 K8Tl11 KPb
2023-08-29 15:23:46.873031
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006136223).
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 agm006136223
data_agm006136223
_cell_length_a 12.01835
_cell_length_b 5.52088
_cell_length_c 8.35166
_cell_angle_alpha 70.69935
_cell_angle_beta 81.31104
_cell_angle_gamma 62.80229
_cell_volume 465.17764
_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
Pb1 Pb 0.00000 0.00000 0.00000 1.00000
K1 K 0.50000 0.17109 0.65783 1.00000
K2 K 0.00000 0.66325 0.67351 1.00000
K3 K 1.00000 0.33675 0.32649 1.00000
K4 K 0.50000 0.50000 0.00000 1.00000
K5 K 0.50000 0.82891 0.34217 1.00000
Tl1 Tl 0.74245 0.75707 1.00000 1.00000
Tl2 Tl 0.76554 0.10865 0.25084 1.00000
Tl3 Tl 0.23446 0.64051 0.25084 1.00000
Tl4 Tl 0.23446 0.89135 0.74916 1.00000
Tl5 Tl 0.76554 0.35949 0.74916 1.00000
Tl6 Tl 0.25755 0.24293 0.00000 1.00000
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