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TlSb3F12

Alexandria ALEX

Alex-ID: agm076955554 · Space group: P1 (#1)

Basic Information

Formula
TlSb3F12
Alex-ID
agm076955554
Elements
3
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
302.81
ų
Cell a
4.6866
Å
Cell b
5.9226
Å
Cell c
10.9347
Å
α angle
89.55
°
β angle
87.01
°
γ angle
87.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlSb3F12
Tl
1.00 · 6.3%
Sb
3.00 · 18.8%
F
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0201
eV/atom
Formation energy
-2.6631
eV/atom
Corrected total energy
-74.3904
eV
Raw total energy
-74.3904
eV

Electronic Structure

Indirect band gap
3.6456
eV
Direct band gap
3.7793
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C12_459_spg1

Decomposition

TlSbF6 SbF3

Computed at

2025-01-14 13:22:02

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm076955554).

Reference

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

BibTeX
@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…

Style: Ball & Stick
Raw CIF Data
# 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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