CrHg2Cl
Alexandria ALEXAlex-ID: agm002054875 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_4505_spg8
Cr Hg CrCl3
2021-10-24 04:24:27
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002054875).
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 agm002054875
data_agm002054875
_cell_length_a 4.63686
_cell_length_b 4.83962
_cell_length_c 10.83693
_cell_angle_alpha 77.01732
_cell_angle_beta 77.68123
_cell_angle_gamma 89.99244
_cell_volume 231.22314
_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
Cr1 Cr 0.08476 0.42000 0.82169 1.00000
Cr2 Cr 0.93070 0.26865 0.12916 1.00000
Hg1 Hg 0.16810 0.00364 0.65499 1.00000
Hg2 Hg 0.78445 0.12970 0.41997 1.00000
Hg3 Hg 0.26594 0.60373 0.45577 1.00000
Hg4 Hg 0.00645 0.84119 0.97822 1.00000
Cl1 Cl 0.41259 0.20221 0.16558 1.00000
Cl2 Cl 0.60714 0.44295 0.77696 1.00000
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