TiHgI3
Alexandria ALEXAlex-ID: agm005752786 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_1691_spg148
Hg TiI3
2023-07-08 05:29:33.727342
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005752786).
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 agm005752786
data_agm005752786
_cell_length_a 7.00009
_cell_length_b 7.09226
_cell_length_c 11.03560
_cell_angle_alpha 72.23911
_cell_angle_beta 70.29153
_cell_angle_gamma 59.44122
_cell_volume 438.07375
_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 0.19006 0.15505 0.49985 1.00000
Ti2 Ti 0.80995 0.84491 0.50018 1.00000
Hg1 Hg 0.30036 0.29675 0.99595 1.00000
Hg2 Hg 0.69958 0.70330 0.00410 1.00000
I1 I 0.08996 0.45605 0.65371 1.00000
I2 I 0.79053 0.10733 0.65302 1.00000
I3 I 0.56657 0.19243 0.32703 1.00000
I4 I 0.20947 0.89266 0.34700 1.00000
I5 I 0.91003 0.54393 0.34632 1.00000
I6 I 0.43344 0.80754 0.67301 1.00000
Get direct link