Cs5Hg3
Alexandria ALEXAlex-ID: agm101044994 · Space group: C2 (#5)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B5_1807_spg1
Cs2Hg CsHg
2025-04-06 19:21:13
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm101044994).
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
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# CIF generated by HEAS from Alexandria entry agm101044994
data_agm101044994
_cell_length_a 8.01722
_cell_length_b 8.01722
_cell_length_c 18.51065
_cell_angle_alpha 108.87336
_cell_angle_beta 71.12664
_cell_angle_gamma 110.34046
_cell_volume 1025.31995
_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 0.37347 0.82927 0.52780 1.00000
Cs2 Cs 0.65434 0.27535 0.01712 1.00000
Cs3 Cs 0.82927 0.37347 0.47220 1.00000
Cs4 Cs 0.27535 0.65434 0.98288 1.00000
Cs5 Cs 0.69502 0.79118 0.71635 1.00000
Cs6 Cs 0.11705 0.34433 0.67132 1.00000
Cs7 Cs 0.18092 0.02182 0.84469 1.00000
Cs8 Cs 0.34433 0.11705 0.32868 1.00000
Cs9 Cs 0.79118 0.69502 0.28365 1.00000
Cs10 Cs 0.02182 0.18092 0.15531 1.00000
Hg1 Hg 0.47599 0.70574 0.15707 1.00000
Hg2 Hg 0.59171 0.24992 0.68482 1.00000
Hg3 Hg 0.70574 0.47599 0.84293 1.00000
Hg4 Hg 0.24992 0.59171 0.31518 1.00000
Hg5 Hg 0.91569 0.91569 0.50000 1.00000
Hg6 Hg 0.78074 0.78074 0.00000 1.00000
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