Cs(BaHg4)2
Alexandria ALEXAlex-ID: agm005987828 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C8_450_spg12
CsHg2 BaHg3
2023-09-26 14:06:20
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005987828).
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 agm005987828
data_agm005987828
_cell_length_a 5.76511
_cell_length_b 7.40678
_cell_length_c 10.13330
_cell_angle_alpha 113.26858
_cell_angle_beta 108.81184
_cell_angle_gamma 84.03217
_cell_volume 376.13611
_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
Cs1 Cs 0.50000 0.00000 0.00000 1.00000
Ba1 Ba 0.67927 0.67927 0.35855 1.00000
Ba2 Ba 0.32073 0.32073 0.64145 1.00000
Hg1 Hg 0.16184 0.35828 0.28511 1.00000
Hg2 Hg 0.87672 0.07317 0.71489 1.00000
Hg3 Hg 0.77785 0.42314 0.00000 1.00000
Hg4 Hg 0.70802 0.20802 0.41605 1.00000
Hg5 Hg 0.29198 0.79198 0.58395 1.00000
Hg6 Hg 0.22215 0.57686 1.00000 1.00000
Hg7 Hg 0.12328 0.92683 0.28511 1.00000
Hg8 Hg 0.83816 0.64172 0.71489 1.00000
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