Ti2HgCl8
Alexandria ALEXAlex-ID: agm005962989 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C8_608_spg12
TiCl4 Hg
2023-09-26 05:53:49
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005962989).
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 agm005962989
data_agm005962989
_cell_length_a 7.53777
_cell_length_b 7.62153
_cell_length_c 10.09521
_cell_angle_alpha 110.68428
_cell_angle_beta 89.99999
_cell_angle_gamma 119.63711
_cell_volume 460.58761
_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
Ti1 Ti 0.22310 0.44620 0.69517 1.00000
Ti2 Ti 0.77690 0.55380 0.30483 1.00000
Hg1 Hg 0.00000 0.00000 0.00000 1.00000
Cl1 Cl 0.59658 0.66511 0.22828 1.00000
Cl2 Cl 0.93147 0.33489 0.77172 1.00000
Cl3 Cl 0.15409 0.30817 0.45789 1.00000
Cl4 Cl 0.84591 0.69183 0.54211 1.00000
Cl5 Cl 0.06853 0.66511 0.22828 1.00000
Cl6 Cl 0.40342 0.33489 0.77172 1.00000
Cl7 Cl 0.40328 0.80656 0.78122 1.00000
Cl8 Cl 0.59672 0.19344 0.21878 1.00000
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