Ca5TbPb6
Alexandria ALEXAlex-ID: agm006116678 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C6_71_spg12
TbPb CaPb
2023-08-20 00:20:06.854277
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006116678).
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 agm006116678
data_agm006116678
_cell_length_a 5.79372
_cell_length_b 7.31247
_cell_length_c 9.28328
_cell_angle_alpha 66.76948
_cell_angle_beta 83.65225
_cell_angle_gamma 89.96756
_cell_volume 358.79759
_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 0.82552 0.59302 0.32461 1.00000
Pb2 Pb 0.82522 0.08243 0.32476 1.00000
Pb3 Pb 0.50014 0.75907 0.00010 1.00000
Pb4 Pb 0.49986 0.24093 0.99990 1.00000
Pb5 Pb 0.17478 0.91757 0.67524 1.00000
Pb6 Pb 0.17448 0.40698 0.67539 1.00000
Ca1 Ca 0.67789 0.17251 0.65495 1.00000
Ca2 Ca 0.32544 0.33350 0.33319 1.00000
Ca3 Ca 0.00000 0.50000 0.00000 1.00000
Ca4 Ca 0.67456 0.66650 0.66681 1.00000
Ca5 Ca 0.32211 0.82749 0.34505 1.00000
Tb1 Tb 0.00000 0.00000 0.00000 1.00000
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