BaHg11Pb
Alexandria ALEXAlex-ID: agm005705301 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC11_0_spg12
BaHg4 Pb Hg
2023-06-29 14:30:14.807016
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005705301).
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 agm005705301
data_agm005705301
_cell_length_a 6.63779
_cell_length_b 8.21481
_cell_length_c 8.11611
_cell_angle_alpha 80.72319
_cell_angle_beta 65.86256
_cell_angle_gamma 66.78310
_cell_volume 371.15724
_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
Ba1 Ba 0.00000 0.00000 0.00000 1.00000
Hg1 Hg 0.27338 0.20737 0.21348 1.00000
Hg2 Hg 0.72662 0.79263 0.78652 1.00000
Hg3 Hg 0.51314 0.79263 0.21348 1.00000
Hg4 Hg 0.48686 0.20737 0.78652 1.00000
Hg5 Hg 0.35938 0.64990 0.64217 1.00000
Hg6 Hg 0.64062 0.35010 0.35783 1.00000
Hg7 Hg 0.99845 0.35010 0.64217 1.00000
Hg8 Hg 0.00155 0.64990 0.35783 1.00000
Hg9 Hg 0.00000 0.50000 0.00000 1.00000
Hg10 Hg 0.50000 0.00000 0.50000 1.00000
Hg11 Hg 0.00000 0.00000 0.50000 1.00000
Pb1 Pb 0.50000 0.50000 0.00000 1.00000
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