Ta2HgI6
Alexandria ALEXAlex-ID: agm005690376 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_2719_spg12
HgI HgI2 Ta3I7
2023-07-07 13:13:38.037723
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005690376).
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 agm005690376
data_agm005690376
_cell_length_a 3.64373
_cell_length_b 8.33258
_cell_length_c 12.13085
_cell_angle_alpha 92.77663
_cell_angle_beta 90.00004
_cell_angle_gamma 102.62943
_cell_volume 358.95844
_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
Ta1 Ta 0.73229 0.46458 0.89914 1.00000
Ta2 Ta 0.26771 0.53542 0.10086 1.00000
Hg1 Hg 0.00000 0.00000 0.50000 1.00000
I1 I 0.10772 0.21545 0.81375 1.00000
I2 I 0.63458 0.26916 0.08189 1.00000
I3 I 0.36542 0.73084 0.91811 1.00000
I4 I 0.77845 0.55690 0.67378 1.00000
I5 I 0.22155 0.44310 0.32622 1.00000
I6 I 0.89228 0.78455 0.18625 1.00000
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