TlSb3F12
Alexandria ALEXAlex-ID: agm087806593 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C12_797_spg1
TlSbF6 SbF3
2025-03-20 09:00:05
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm087806593).
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 agm087806593
data_agm087806593
_cell_length_a 8.63372
_cell_length_b 7.84481
_cell_length_c 9.62678
_cell_angle_alpha 94.05247
_cell_angle_beta 90.62971
_cell_angle_gamma 88.94659
_cell_volume 650.25026
_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 0.92956 0.90009 0.97476 1.00000
Tl2 Tl 0.27705 0.23056 0.76733 1.00000
Sb1 Sb 0.00689 0.37664 0.19445 1.00000
Sb2 Sb 0.96700 0.56226 0.61197 1.00000
Sb3 Sb 0.48211 0.33851 0.21972 1.00000
Sb4 Sb 0.48532 0.74413 0.94864 1.00000
Sb5 Sb 0.68391 0.08142 0.52843 1.00000
Sb6 Sb 0.22724 0.89542 0.35438 1.00000
F1 F 0.07939 0.24526 0.02747 1.00000
F2 F 0.36956 0.56160 0.85878 1.00000
F3 F 0.96774 0.43254 0.77714 1.00000
F4 F 0.98340 0.58744 0.10048 1.00000
F5 F 0.45521 0.23932 0.03277 1.00000
F6 F 0.41255 0.89904 0.81740 1.00000
F7 F 0.61083 0.91324 0.04685 1.00000
F8 F 0.33783 0.16164 0.28435 1.00000
F9 F 0.81428 0.88340 0.49986 1.00000
F10 F 0.08240 0.71282 0.40696 1.00000
F11 F 0.16928 0.03707 0.51929 1.00000
F12 F 0.54607 0.27773 0.55246 1.00000
F13 F 0.05291 0.75496 0.72529 1.00000
F14 F 0.79198 0.31613 0.14059 1.00000
F15 F 0.28407 0.47431 0.20465 1.00000
F16 F 0.16920 0.45690 0.56983 1.00000
F17 F 0.31096 0.81217 0.06469 1.00000
F18 F 0.65504 0.08801 0.32888 1.00000
F19 F 0.55410 0.59013 0.08917 1.00000
F20 F 0.66362 0.67922 0.83816 1.00000
F21 F 0.50620 0.93663 0.52981 1.00000
F22 F 0.85377 0.23587 0.51171 1.00000
F23 F 0.71452 0.08117 0.72501 1.00000
F24 F 0.05600 0.99439 0.24875 1.00000
