BaHgPb11
Alexandria ALEXAlex-ID: agm005705295 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC11_0_spg12
BaPb3 BaHg2Pb Pb
2023-06-29 14:41:24.058220
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005705295).
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 agm005705295
data_agm005705295
_cell_length_a 6.57370
_cell_length_b 8.73199
_cell_length_c 8.70102
_cell_angle_alpha 82.28794
_cell_angle_beta 67.80534
_cell_angle_gamma 69.19165
_cell_volume 432.28147
_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 0.50000 0.50000 0.00000 1.00000
Pb1 Pb 0.28998 0.22000 0.21426 1.00000
Pb2 Pb 0.71002 0.78000 0.78574 1.00000
Pb3 Pb 0.49576 0.78000 0.21426 1.00000
Pb4 Pb 0.50424 0.22000 0.78574 1.00000
Pb5 Pb 0.35767 0.64351 0.64830 1.00000
Pb6 Pb 0.64233 0.35649 0.35170 1.00000
Pb7 Pb 0.99403 0.35649 0.64830 1.00000
Pb8 Pb 0.00597 0.64351 0.35170 1.00000
Pb9 Pb 0.00000 0.50000 0.00000 1.00000
Pb10 Pb 0.50000 0.00000 0.50000 1.00000
Pb11 Pb 0.00000 0.00000 0.50000 1.00000
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