BaHg14Pb
Alexandria ALEXAlex-ID: agm005758778 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC14_27_spg12
BaHg4 Pb Hg
2023-07-18 19:48:20.385990
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005758778).
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 agm005758778
data_agm005758778
_cell_length_a 15.87610
_cell_length_b 13.46746
_cell_length_c 9.50452
_cell_angle_alpha 52.85688
_cell_angle_beta 57.75560
_cell_angle_gamma 36.64826
_cell_volume 961.76137
_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 0.32891 0.40878 0.09122 1.00000
Ba2 Ba 0.67109 0.59122 0.90878 1.00000
Hg1 Hg 0.71167 0.41441 0.35580 1.00000
Hg2 Hg 0.28833 0.58559 0.64420 1.00000
Hg3 Hg 0.01812 0.85580 0.91441 1.00000
Hg4 Hg 0.98188 0.14420 0.08559 1.00000
Hg5 Hg 0.15216 0.30347 0.49027 1.00000
Hg6 Hg 0.84784 0.69653 0.50973 1.00000
Hg7 Hg 0.55410 0.99027 0.80347 1.00000
Hg8 Hg 0.44590 0.00973 0.19653 1.00000
Hg9 Hg 0.17897 0.97420 0.75623 1.00000
Hg10 Hg 0.82103 0.02580 0.24377 1.00000
Hg11 Hg 0.59060 0.25623 0.47420 1.00000
Hg12 Hg 0.40940 0.74377 0.52580 1.00000
Hg13 Hg 0.77207 0.64728 0.09507 1.00000
Hg14 Hg 0.60795 0.31543 0.75423 1.00000
Hg15 Hg 0.17761 0.74577 0.18457 1.00000
Hg16 Hg 0.01441 0.40493 0.85272 1.00000
Hg17 Hg 0.22793 0.35272 0.90493 1.00000
Hg18 Hg 0.39205 0.68457 0.24577 1.00000
Hg19 Hg 0.82239 0.25423 0.81543 1.00000
Hg20 Hg 0.98559 0.59507 0.14728 1.00000
Hg21 Hg 0.31056 0.00079 0.86927 1.00000
Hg22 Hg 0.20625 0.07147 0.20484 1.00000
Hg23 Hg 0.98255 0.29516 0.42853 1.00000
Hg24 Hg 0.68062 0.63073 0.49921 1.00000
Hg25 Hg 0.68944 0.99921 0.13073 1.00000
Hg26 Hg 0.79375 0.92853 0.79516 1.00000
Hg27 Hg 0.01745 0.70484 0.57147 1.00000
Hg28 Hg 0.31938 0.36927 0.50079 1.00000
Pb1 Pb 0.50000 0.00000 0.50000 1.00000
Pb2 Pb 0.00000 0.00000 0.50000 1.00000
