HfTl2F5
Alexandria ALEXAlex-ID: agm003469413 · Space group: Fmm2 (#42)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C5_521_spg42
HfTlF5 Tl
2022-03-23 17:32:19.812750
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003469413).
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 agm003469413
data_agm003469413
_cell_length_a 5.67027
_cell_length_b 5.65812
_cell_length_c 7.43747
_cell_angle_alpha 119.08645
_cell_angle_beta 119.08815
_cell_angle_gamma 73.89604
_cell_volume 181.96038
_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 0.98063 0.98058 0.96104 1.00000
Tl1 Tl 0.21555 0.71605 0.43165 1.00000
Tl2 Tl 0.71431 0.21443 0.42903 1.00000
F1 F 0.81420 0.31149 0.12380 1.00000
F2 F 0.18239 0.18085 0.92848 1.00000
F3 F 0.74777 0.74870 0.93110 1.00000
F4 F 0.31009 0.81281 0.12359 1.00000
F5 F 0.81207 0.81210 0.62532 1.00000
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