Cs2Hg13
Alexandria ALEXAlex-ID: agm003286367 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B13_6_spg166
Cs5Hg19 Hg
2022-01-14 10:54:35.983115
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003286367).
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 agm003286367
data_agm003286367
_cell_length_a 8.65432
_cell_length_b 8.65432
_cell_length_c 9.67818
_cell_angle_alpha 63.44191
_cell_angle_beta 63.44191
_cell_angle_gamma 59.99999
_cell_volume 537.62509
_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 0.33791 0.33791 0.98628 1.00000
Cs2 Cs 0.66209 0.66209 0.01372 1.00000
Hg1 Hg 0.50000 0.50000 0.50000 1.00000
Hg2 Hg 0.33456 0.95362 0.37726 1.00000
Hg3 Hg 0.33456 0.33456 0.37726 1.00000
Hg4 Hg 0.95362 0.33456 0.37726 1.00000
Hg5 Hg 0.04638 0.66544 0.62274 1.00000
Hg6 Hg 0.66544 0.04638 0.62274 1.00000
Hg7 Hg 0.66544 0.66544 0.62274 1.00000
Hg8 Hg 0.19950 0.83615 0.76486 1.00000
Hg9 Hg 0.19950 0.19950 0.76486 1.00000
Hg10 Hg 0.83615 0.19950 0.76486 1.00000
Hg11 Hg 0.16385 0.80050 0.23514 1.00000
Hg12 Hg 0.80050 0.16385 0.23514 1.00000
Hg13 Hg 0.80050 0.80050 0.23514 1.00000
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