BaHgAu5
Alexandria ALEXAlex-ID: agm005776935 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC5_91_spg62
BaAu5 Hg
2023-07-13 19:54:14.981829
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005776935).
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 agm005776935
data_agm005776935
_cell_length_a 5.70056
_cell_length_b 9.54762
_cell_length_c 11.78967
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 641.67429
_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 0.25000 0.24020 0.93775 1.00000
Ba2 Ba 0.75000 0.25980 0.43775 1.00000
Ba3 Ba 0.25000 0.74020 0.56225 1.00000
Ba4 Ba 0.75000 0.75980 0.06225 1.00000
Hg1 Hg 0.25000 0.86256 0.86413 1.00000
Hg2 Hg 0.75000 0.63744 0.36413 1.00000
Hg3 Hg 0.25000 0.36256 0.63587 1.00000
Hg4 Hg 0.75000 0.13744 0.13587 1.00000
Au1 Au 0.25000 0.58182 0.01653 1.00000
Au2 Au 0.75000 0.91818 0.51653 1.00000
Au3 Au 0.25000 0.08182 0.48347 1.00000
Au4 Au 0.75000 0.41818 0.98347 1.00000
Au5 Au 0.75000 0.31914 0.75154 1.00000
Au6 Au 0.25000 0.18086 0.25154 1.00000
Au7 Au 0.75000 0.81914 0.74846 1.00000
Au8 Au 0.25000 0.68086 0.24846 1.00000
Au9 Au 0.25000 0.93963 0.09589 1.00000
Au10 Au 0.75000 0.56037 0.59589 1.00000
Au11 Au 0.25000 0.43963 0.40411 1.00000
Au12 Au 0.75000 0.06037 0.90411 1.00000
Au13 Au 0.99423 0.42877 0.19212 1.00000
Au14 Au 0.00577 0.07123 0.69212 1.00000
Au15 Au 0.50577 0.92877 0.30788 1.00000
Au16 Au 0.49423 0.57123 0.80788 1.00000
Au17 Au 0.00577 0.57123 0.80788 1.00000
Au18 Au 0.99423 0.92877 0.30788 1.00000
Au19 Au 0.49423 0.07123 0.69212 1.00000
Au20 Au 0.50577 0.42877 0.19212 1.00000
