Ca3Tl3Pb
Alexandria ALEXAlex-ID: agm005992873 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C3_294_spg65
CaTl3 Ca6Tl5Pb Ca3TlPb2
2023-08-04 19:31:52.352224
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005992873).
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 agm005992873
data_agm005992873
_cell_length_a 7.61587
_cell_length_b 7.61584
_cell_length_c 7.49966
_cell_angle_alpha 89.73554
_cell_angle_beta 89.73558
_cell_angle_gamma 89.30281
_cell_volume 434.94819
_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 0.00371 0.00371 0.74922 1.00000
Ca2 Ca 0.49212 0.00902 0.25362 1.00000
Ca3 Ca 0.00902 0.49212 0.25362 1.00000
Ca4 Ca 0.50788 0.99098 0.74638 1.00000
Ca5 Ca 0.99098 0.50788 0.74638 1.00000
Ca6 Ca 0.99629 0.99629 0.25078 1.00000
Tl1 Tl 0.32921 0.32921 0.52581 1.00000
Tl2 Tl 0.25387 0.74613 0.50000 1.00000
Tl3 Tl 0.74613 0.25387 0.50000 1.00000
Tl4 Tl 0.31163 0.68837 0.00000 1.00000
Tl5 Tl 0.68837 0.31163 1.00000 1.00000
Tl6 Tl 0.67079 0.67079 0.47419 1.00000
Pb1 Pb 0.25997 0.25997 0.98870 1.00000
Pb2 Pb 0.74003 0.74003 0.01130 1.00000
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