TlSb3F12
Alexandria ALEXAlex-ID: agm076955554 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C12_459_spg1
TlSbF6 SbF3
2025-01-14 13:22:02
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm076955554).
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 agm076955554
data_agm076955554
_cell_length_a 4.68658
_cell_length_b 5.92263
_cell_length_c 10.93471
_cell_angle_alpha 89.55118
_cell_angle_beta 87.00555
_cell_angle_gamma 87.51317
_cell_volume 302.80915
_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
Tl1 Tl 0.76998 0.95387 0.72175 1.00000
Sb1 Sb 0.19202 0.46878 0.97710 1.00000
Sb2 Sb 0.71241 0.97703 0.21621 1.00000
Sb3 Sb 0.37904 0.47641 0.49340 1.00000
F1 F 0.32389 0.22845 0.61200 1.00000
F2 F 0.77797 0.47609 0.54336 1.00000
F3 F 0.40613 0.72585 0.92830 1.00000
F4 F 0.96450 0.51575 0.83810 1.00000
F5 F 0.11840 0.97670 0.25460 1.00000
F6 F 0.96429 0.21743 0.02835 1.00000
F7 F 0.30792 0.71857 0.61756 1.00000
F8 F 0.64017 0.18457 0.35754 1.00000
F9 F 0.66614 0.72481 0.33263 1.00000
F10 F 0.44274 0.26105 0.88594 1.00000
F11 F 0.92992 0.67059 0.07211 1.00000
F12 F 0.40449 0.42405 0.12105 1.00000
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