HfTlI5
Alexandria ALEXAlex-ID: agm005755428 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC5_421_spg15
HfI4 Hf(TlI3)2
2023-07-14 06:26:13.916079
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005755428).
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 agm005755428
data_agm005755428
_cell_length_a 8.17643
_cell_length_b 8.17643
_cell_length_c 11.57486
_cell_angle_alpha 94.72886
_cell_angle_beta 113.44646
_cell_angle_gamma 108.66435
_cell_volume 652.71467
_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
Hf1 Hf 0.00000 0.00000 0.00000 1.00000
Hf2 Hf 0.50000 0.00000 0.50000 1.00000
Tl1 Tl 0.72593 0.47593 0.25000 1.00000
Tl2 Tl 0.27407 0.52407 0.75000 1.00000
I1 I 0.81084 0.10903 0.12739 1.00000
I2 I 0.13054 0.81702 0.48288 1.00000
I3 I 0.51837 0.31655 0.62739 1.00000
I4 I 0.34733 0.09733 0.25000 1.00000
I5 I 0.83414 0.64767 0.01712 1.00000
I6 I 0.16586 0.35233 0.98288 1.00000
I7 I 0.65267 0.90267 0.75000 1.00000
I8 I 0.48163 0.68345 0.37261 1.00000
I9 I 0.86946 0.18298 0.51712 1.00000
I10 I 0.18916 0.89097 0.87261 1.00000
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