Ca6BiPb5
Alexandria ALEXAlex-ID: agm006116624 · Space group: Immm (#71)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C6_50_spg71
Ca16Bi11 CaPb3 CaPb
2023-09-16 04:29:52.219601
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006116624).
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 agm006116624
data_agm006116624
_cell_length_a 5.12023
_cell_length_b 9.13049
_cell_length_c 9.36956
_cell_angle_alpha 60.84114
_cell_angle_beta 74.11812
_cell_angle_gamma 89.99984
_cell_volume 363.25176
_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 0.67397 0.17341 0.65314 1.00000
Pb2 Pb 0.33415 0.33428 0.33141 1.00000
Pb3 Pb 1.00000 0.50000 0.00000 1.00000
Pb4 Pb 0.66585 0.66572 0.66859 1.00000
Pb5 Pb 0.32603 0.82659 0.34686 1.00000
Ca1 Ca 0.83359 0.58627 0.33248 1.00000
Ca2 Ca 0.83360 0.08130 0.33243 1.00000
Ca3 Ca 0.49999 0.75324 0.00005 1.00000
Ca4 Ca 0.50001 0.24676 0.99995 1.00000
Ca5 Ca 0.16640 0.91870 0.66757 1.00000
Ca6 Ca 0.16641 0.41373 0.66752 1.00000
Bi1 Bi 1.00000 1.00000 0.00000 1.00000
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