Hg3BiH2
Alexandria ALEXAlex-ID: agm005696150 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_1755_spg2
Hg Bi HgH4
2023-07-10 06:02:50.536245
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005696150).
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 agm005696150
data_agm005696150
_cell_length_a 6.31337
_cell_length_b 11.85672
_cell_length_c 11.90018
_cell_angle_alpha 154.36781
_cell_angle_beta 130.91412
_cell_angle_gamma 59.20124
_cell_volume 282.69805
_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
Hg1 Hg 0.17330 0.32691 0.70832 1.00000
Hg2 Hg 0.82670 0.67309 0.29168 1.00000
Hg3 Hg 0.00484 0.17159 0.04813 1.00000
Hg4 Hg 0.36811 0.66673 0.31657 1.00000
Hg5 Hg 0.63189 0.33327 0.68343 1.00000
Hg6 Hg 0.99516 0.82841 0.95187 1.00000
Bi1 Bi 0.46468 0.20369 0.04689 1.00000
Bi2 Bi 0.53532 0.79631 0.95311 1.00000
H1 H 0.27241 0.56648 0.56152 1.00000
H2 H 0.28254 0.94441 0.47408 1.00000
H3 H 0.71746 0.05559 0.52592 1.00000
H4 H 0.72759 0.43352 0.43848 1.00000
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