Ba3Ga2Hg9
Alexandria ALEXAlex-ID: agm005604457 · Space group: Immm (#71)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C9_126_spg71
BaHg4 BaHg3 BaGa4
2023-06-14 01:52:43.662733
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005604457).
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 agm005604457
data_agm005604457
_cell_length_a 5.41001
_cell_length_b 9.40049
_cell_length_c 9.40049
_cell_angle_alpha 63.69576
_cell_angle_beta 73.27658
_cell_angle_gamma 73.27657
_cell_volume 403.23615
_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
Ba2 Ba 0.71371 0.28629 0.28629 1.00000
Ba3 Ba 0.28629 0.71371 0.71371 1.00000
Ga1 Ga 0.50000 0.34629 0.65371 1.00000
Ga2 Ga 0.50000 0.65371 0.34629 1.00000
Hg1 Hg 0.00000 0.50000 0.50000 1.00000
Hg2 Hg 0.64112 0.00759 0.71018 1.00000
Hg3 Hg 0.35888 0.99241 0.28982 1.00000
Hg4 Hg 0.64112 0.71018 0.00759 1.00000
Hg5 Hg 0.35888 0.28982 0.99241 1.00000
Hg6 Hg 0.85416 0.85314 0.43855 1.00000
Hg7 Hg 0.14584 0.14686 0.56145 1.00000
Hg8 Hg 0.85416 0.43855 0.85314 1.00000
Hg9 Hg 0.14584 0.56145 0.14686 1.00000
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