Ba(Hg2Au)4
Alexandria ALEXAlex-ID: agm003671089 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C8_2_spg139
BaAu5 BaAu2 Hg
2022-04-20 20:38:26.099474
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003671089).
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 agm003671089
data_agm003671089
_cell_length_a 5.61374
_cell_length_b 7.98541
_cell_length_c 7.98541
_cell_angle_alpha 82.90285
_cell_angle_beta 69.42092
_cell_angle_gamma 69.42092
_cell_volume 313.74158
_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
Hg1 Hg 0.00000 0.35563 0.64437 1.00000
Hg2 Hg 1.00000 0.64437 0.35563 1.00000
Hg3 Hg 0.35563 0.64437 0.64437 1.00000
Hg4 Hg 0.64437 0.35563 0.35563 1.00000
Hg5 Hg 0.50000 0.78249 0.21751 1.00000
Hg6 Hg 0.50000 0.21751 0.78249 1.00000
Hg7 Hg 0.28249 0.21751 0.21751 1.00000
Hg8 Hg 0.71751 0.78249 0.78249 1.00000
Au1 Au 0.00000 0.00000 0.50000 1.00000
Au2 Au 0.50000 0.00000 0.50000 1.00000
Au3 Au 0.00000 0.50000 0.00000 1.00000
Au4 Au 0.50000 0.50000 0.00000 1.00000
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