Ba3Na3Hg8
Alexandria ALEXAlex-ID: agm005684515 · Space group: Immm (#71)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B3C8_19_spg12
BaHg2 Ba(NaHg2)2 BaHg
2023-06-29 10:24:56.155762
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005684515).
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 agm005684515
data_agm005684515
_cell_length_a 5.13105
_cell_length_b 9.95699
_cell_length_c 9.95698
_cell_angle_alpha 64.53030
_cell_angle_beta 75.06870
_cell_angle_gamma 75.06869
_cell_volume 437.42064
_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 0.50000 0.50000 0.50000 1.00000
Ba2 Ba 0.78118 0.21882 0.21882 1.00000
Ba3 Ba 0.21882 0.78118 0.78118 1.00000
Na1 Na 0.50000 0.00000 0.00000 1.00000
Na2 Na 0.00000 0.80410 0.19590 1.00000
Na3 Na 1.00000 0.19590 0.80410 1.00000
Hg1 Hg 0.64010 0.06198 0.65782 1.00000
Hg2 Hg 0.35990 0.93802 0.34218 1.00000
Hg3 Hg 0.64010 0.65782 0.06198 1.00000
Hg4 Hg 0.35990 0.34218 0.93802 1.00000
Hg5 Hg 0.84109 0.80334 0.51448 1.00000
Hg6 Hg 0.15891 0.19666 0.48552 1.00000
Hg7 Hg 0.84109 0.51448 0.80334 1.00000
Hg8 Hg 0.15891 0.48552 0.19666 1.00000
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