Ba6InHg5
Alexandria ALEXAlex-ID: agm006115590 · Space group: Immm (#71)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C6_55_spg71
Ba6InHg5
2023-09-17 02:43:34.712719
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006115590).
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 agm006115590
data_agm006115590
_cell_length_a 5.94692
_cell_length_b 8.49344
_cell_length_c 10.32785
_cell_angle_alpha 114.28252
_cell_angle_beta 106.72995
_cell_angle_gamma 90.00640
_cell_volume 451.16451
_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
In1 In 0.00000 0.00000 0.00000 1.00000
Hg1 Hg 0.66249 0.16249 0.32498 1.00000
Hg2 Hg 0.33407 0.33407 0.66814 1.00000
Hg3 Hg 0.00000 0.50000 0.00000 1.00000
Hg4 Hg 0.66593 0.66593 0.33186 1.00000
Hg5 Hg 0.33751 0.83751 0.67502 1.00000
Ba1 Ba 0.83245 0.58129 0.66475 1.00000
Ba2 Ba 0.83231 0.08347 0.66475 1.00000
Ba3 Ba 0.50006 0.74714 1.00000 1.00000
Ba4 Ba 0.49994 0.25286 0.00000 1.00000
Ba5 Ba 0.16769 0.91653 0.33525 1.00000
Ba6 Ba 0.16755 0.41871 0.33525 1.00000
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