Ca4TlPb8
Alexandria ALEXAlex-ID: agm097309905 · Space group: Pm (#6)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C8_1697_spg6
Ca2TlPb5 CaPb3 CaPb
2025-06-02 14:24:33
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097309905).
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 agm097309905
data_agm097309905
_cell_length_a 4.88015
_cell_length_b 9.96820
_cell_length_c 8.83377
_cell_angle_alpha 101.68625
_cell_angle_beta 90.01226
_cell_angle_gamma 89.97916
_cell_volume 420.82263
_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 0.00007 0.17819 0.08370 1.00000
Ca2 Ca 0.00010 0.95144 0.45606 1.00000
Ca3 Ca 0.99955 0.55668 0.04608 1.00000
Ca4 Ca 0.00004 0.52225 0.47176 1.00000
Tl1 Tl 0.00065 0.83208 0.89076 1.00000
Pb1 Pb 0.49987 0.23914 0.47984 1.00000
Pb2 Pb 0.50001 0.06339 0.80522 1.00000
Pb3 Pb 0.49947 0.71223 0.26690 1.00000
Pb4 Pb 0.49958 0.51494 0.78257 1.00000
Pb5 Pb 0.49993 0.38850 0.18929 1.00000
Pb6 Pb 0.99990 0.28090 0.73267 1.00000
Pb7 Pb 0.50030 0.99721 0.17769 1.00000
Pb8 Pb 0.50053 0.76304 0.61745 1.00000
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