Ca2CdHg5Pb
Alexandria ALEXAlex-ID: agm005176362 · Space group: I4/mcm (#140)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_275_spg140
CaCd6 CaPb3 CaHg3 Pb
2023-01-21 05:38:55.146726
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005176362).
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 agm005176362
data_agm005176362
_cell_length_a 9.05725
_cell_length_b 9.05725
_cell_length_c 9.02265
_cell_angle_alpha 120.12693
_cell_angle_beta 120.12693
_cell_angle_gamma 90.00000
_cell_volume 521.35847
_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 0.12768 0.37232 0.00000 1.00000
Ca2 Ca 0.62768 0.12768 1.00000 1.00000
Ca3 Ca 0.37232 0.87232 0.00000 1.00000
Ca4 Ca 0.87232 0.62768 0.00000 1.00000
Cd1 Cd 0.25000 0.75000 0.50000 1.00000
Cd2 Cd 0.75000 0.25000 0.50000 1.00000
Hg1 Hg 0.95365 0.45365 0.28573 1.00000
Hg2 Hg 0.66791 0.16791 0.71427 1.00000
Hg3 Hg 0.04635 0.54635 0.71427 1.00000
Hg4 Hg 0.16791 0.04635 0.71427 1.00000
Hg5 Hg 0.54635 0.66791 0.71427 1.00000
Hg6 Hg 0.83209 0.95365 0.28573 1.00000
Hg7 Hg 0.45365 0.33209 0.28573 1.00000
Hg8 Hg 0.33209 0.83209 0.28573 1.00000
Hg9 Hg 0.50000 0.50000 0.00000 1.00000
Hg10 Hg 0.00000 0.00000 0.00000 1.00000
Pb1 Pb 0.25000 0.25000 0.50000 1.00000
Pb2 Pb 0.75000 0.75000 0.50000 1.00000
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