Cs3Hg2Bi
Alexandria ALEXAlex-ID: agm005678213 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_2348_spg14
CsHg Cs4HgBi2 CsHg2
2023-08-17 15:24:17.376856
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005678213).
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 agm005678213
data_agm005678213
_cell_length_a 9.53157
_cell_length_b 11.58310
_cell_length_c 14.34530
_cell_angle_alpha 90.00001
_cell_angle_beta 119.42090
_cell_angle_gamma 90.00000
_cell_volume 1379.54075
_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 0.20458 0.93636 0.95117 1.00000
Cs2 Cs 0.29542 0.43636 0.54883 1.00000
Cs3 Cs 0.79542 0.06364 0.04883 1.00000
Cs4 Cs 0.70458 0.56364 0.45117 1.00000
Cs5 Cs 0.30310 0.55859 0.09175 1.00000
Cs6 Cs 0.19690 0.05859 0.40825 1.00000
Cs7 Cs 0.69690 0.44141 0.90825 1.00000
Cs8 Cs 0.80310 0.94141 0.59175 1.00000
Cs9 Cs 0.98149 0.68706 0.22852 1.00000
Cs10 Cs 0.51851 0.18706 0.27148 1.00000
Cs11 Cs 0.01851 0.31294 0.77148 1.00000
Cs12 Cs 0.48149 0.81294 0.72852 1.00000
Hg1 Hg 0.74126 0.90711 0.28804 1.00000
Hg2 Hg 0.75874 0.40711 0.21196 1.00000
Hg3 Hg 0.25874 0.09289 0.71196 1.00000
Hg4 Hg 0.24126 0.59289 0.78804 1.00000
Hg5 Hg 0.37857 0.74371 0.45029 1.00000
Hg6 Hg 0.12143 0.24371 0.04971 1.00000
Hg7 Hg 0.62143 0.25629 0.54971 1.00000
Hg8 Hg 0.87857 0.75629 0.95029 1.00000
Bi1 Bi 0.41692 0.84905 0.26813 1.00000
Bi2 Bi 0.08308 0.34905 0.23187 1.00000
Bi3 Bi 0.58308 0.15095 0.73187 1.00000
Bi4 Bi 0.91692 0.65095 0.76813 1.00000
