HfTl2Br5Cl
Alexandria ALEXAlex-ID: agm005167783 · Space group: I4mm (#107)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_4_spg107
Hf(TlBr3)2 Hf(TlCl3)2
2023-01-19 23:53:50.169273
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005167783).
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 agm005167783
data_agm005167783
_cell_length_a 7.62554
_cell_length_b 7.62554
_cell_length_c 7.62554
_cell_angle_alpha 89.86080
_cell_angle_beta 120.08040
_cell_angle_gamma 120.08040
_cell_volume 313.16066
_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 1.00000 0.00667 0.00667 1.00000
Tl1 Tl 0.50000 0.20747 0.70747 1.00000
Tl2 Tl 0.50000 0.70747 0.20747 1.00000
Br1 Br 0.48866 0.25586 0.25586 1.00000
Br2 Br 0.51134 0.76720 0.76720 1.00000
Br3 Br 0.00000 0.76720 0.25586 1.00000
Br4 Br 0.00000 0.25586 0.76720 1.00000
Br5 Br 1.00000 0.25001 0.25001 1.00000
Cl1 Cl 0.00000 0.78230 0.78230 1.00000
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