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TlF

Alexandria ALEX

Alex-ID: agm080872944 · Space group: R-3 (#148)

Basic Information

Formula
TlF
Alex-ID
agm080872944
Elements
2
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
339.28
ų
Cell a
8.0055
Å
Cell b
8.0055
Å
Cell c
8.0055
Å
α angle
57.19
°
β angle
57.19
°
γ angle
57.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlF
Tl
6.00 · 50.0%
F
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0124
eV/atom
Formation energy
-1.9693
eV/atom
Corrected total energy
-46.3519
eV
Raw total energy
-46.3519
eV

Electronic Structure

Indirect band gap
3.2816
eV
Direct band gap
3.3533
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_11026_spg2

Decomposition

TlF

Computed at

2025-03-15 06:18:48

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: agm080872944).

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 agm080872944
data_agm080872944
_cell_length_a     8.00546
_cell_length_b     8.00546
_cell_length_c     8.00546
_cell_angle_alpha  57.18802
_cell_angle_beta   57.18802
_cell_angle_gamma  57.18802
_cell_volume       339.28020
_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 0.90872 0.23405 0.59479 1.00000
  Tl2 Tl 0.09128 0.76595 0.40521 1.00000
  Tl3 Tl 0.40521 0.09128 0.76595 1.00000
  Tl4 Tl 0.59479 0.90872 0.23405 1.00000
  Tl5 Tl 0.76595 0.40521 0.09128 1.00000
  Tl6 Tl 0.23405 0.59479 0.90872 1.00000
  F1 F 0.50530 0.22855 0.90113 1.00000
  F2 F 0.49470 0.77145 0.09887 1.00000
  F3 F 0.09887 0.49470 0.77145 1.00000
  F4 F 0.90113 0.50530 0.22855 1.00000
  F5 F 0.77145 0.09887 0.49470 1.00000
  F6 F 0.22855 0.90113 0.50530 1.00000
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