BaHgBiI6
Alexandria ALEXAlex-ID: agm005100263 · Space group: P312 (#149)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD6_14_spg149
HgI BaI2 BiI3
2022-12-15 20:23:11.759647
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005100263).
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
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# CIF generated by HEAS from Alexandria entry agm005100263
data_agm005100263
_cell_length_a 8.22468
_cell_length_b 8.22443
_cell_length_c 7.36705
_cell_angle_alpha 89.97503
_cell_angle_beta 90.02444
_cell_angle_gamma 59.95565
_cell_volume 431.37492
_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 0.66648 0.66651 0.49984 1.00000
Hg1 Hg 0.00011 0.00014 0.99978 1.00000
Bi1 Bi 0.33329 0.33332 0.49999 1.00000
I1 I 0.03401 0.31847 0.25009 1.00000
I2 I 0.31870 0.03390 0.75000 1.00000
I3 I 0.64756 0.31845 0.75007 1.00000
I4 I 0.03364 0.64774 0.74957 1.00000
I5 I 0.31816 0.64771 0.25003 1.00000
I6 I 0.64781 0.03381 0.25052 1.00000
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