Ca2TlPb8
Alexandria ALEXAlex-ID: agm005991816 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C8_805_spg12
Tl2Pb7 TlPb CaPb3
2023-09-25 06:33:35
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005991816).
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 agm005991816
data_agm005991816
_cell_length_a 6.12935
_cell_length_b 6.77066
_cell_length_c 9.25481
_cell_angle_alpha 111.63062
_cell_angle_beta 87.94146
_cell_angle_gamma 89.73792
_cell_volume 356.72987
_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
Ca1 Ca 0.17234 0.66433 0.32888 1.00000
Ca2 Ca 0.82766 0.33567 0.67112 1.00000
Tl1 Tl 0.50000 0.00000 0.00000 1.00000
Pb1 Pb 0.66416 0.91351 0.33113 1.00000
Pb2 Pb 0.33594 0.58323 0.66771 1.00000
Pb3 Pb 0.16663 0.16669 0.33334 1.00000
Pb4 Pb 0.00030 0.25185 0.00039 1.00000
Pb5 Pb 0.83337 0.83331 0.66666 1.00000
Pb6 Pb 0.66406 0.41677 0.33229 1.00000
Pb7 Pb 0.33584 0.08649 0.66887 1.00000
Pb8 Pb 0.99970 0.74815 0.99961 1.00000
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