HfTl3F7
Alexandria ALEXAlex-ID: agm012846563 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C7_7_spg8
HfTl3F7
2024-12-10 19:21:51
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm012846563).
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 agm012846563
data_agm012846563
_cell_length_a 6.04485
_cell_length_b 6.04485
_cell_length_c 7.02140
_cell_angle_alpha 68.76667
_cell_angle_beta 111.23333
_cell_angle_gamma 90.93006
_cell_volume 220.95235
_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 0.95332 0.04668 0.96732 1.00000
Tl1 Tl 0.25196 0.24321 0.50413 1.00000
Tl2 Tl 0.50269 0.49731 0.02530 1.00000
Tl3 Tl 0.75679 0.74804 0.50413 1.00000
F1 F 0.10444 0.89556 0.81314 1.00000
F2 F 0.08394 0.33784 0.78579 1.00000
F3 F 0.29291 0.02509 0.18691 1.00000
F4 F 0.66216 0.91606 0.78579 1.00000
F5 F 0.66741 0.33259 0.78928 1.00000
F6 F 0.97491 0.70709 0.18691 1.00000
F7 F 0.87479 0.12521 0.20201 1.00000
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