Cs2CrHgCl6
Alexandria ALEXAlex-ID: agm004933527 · Space group: Fm-3m (#225)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_1_spg225
Cs2HgCl4 Cs3Cr2Cl9 Hg HgCl
2022-07-21 23:42:12.830504
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004933527).
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 agm004933527
data_agm004933527
_cell_length_a 7.45790
_cell_length_b 7.45803
_cell_length_c 7.48059
_cell_angle_alpha 60.08837
_cell_angle_beta 60.08892
_cell_angle_gamma 89.97294
_cell_volume 295.06827
_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 0.75006 0.24996 0.49998 1.00000
Cs2 Cs 0.24994 0.75004 0.50001 1.00000
Cr1 Cr 1.00000 1.00000 0.00000 1.00000
Hg1 Hg 0.50000 0.50000 0.00000 1.00000
Cl1 Cl 0.22653 0.22652 0.54688 1.00000
Cl2 Cl 0.77163 0.77144 0.99990 1.00000
Cl3 Cl 0.22868 0.77153 0.00001 1.00000
Cl4 Cl 0.77132 0.22847 1.00000 1.00000
Cl5 Cl 0.22837 0.22856 0.00011 1.00000
Cl6 Cl 0.77347 0.77347 0.45312 1.00000
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