Navigation

HEAS Data Platform · Materials Science Database

TlF

Alexandria ALEX

Alex-ID: agm076747155 · Space group: P-1 (#2)

Basic Information

Formula
TlF
Alex-ID
agm076747155
Elements
2
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
441.38
ų
Cell a
7.1106
Å
Cell b
8.3457
Å
Cell c
8.3201
Å
α angle
116.51
°
β angle
88.50
°
γ angle
88.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlF
Tl
8.00 · 50.0%
F
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0146
eV/atom
Formation energy
-1.9671
eV/atom
Corrected total energy
-61.7686
eV
Raw total energy
-61.7686
eV

Electronic Structure

Indirect band gap
3.0581
eV
Direct band gap
3.0654
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_11746_spg2

Decomposition

TlF

Computed at

2025-01-14 16:31:05

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: agm076747155).

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 agm076747155
data_agm076747155
_cell_length_a     7.11055
_cell_length_b     8.34567
_cell_length_c     8.32014
_cell_angle_alpha  116.51000
_cell_angle_beta   88.49925
_cell_angle_gamma  88.82010
_cell_volume       441.38383
_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 0.80263 0.37378 0.79157 1.00000
  Tl2 Tl 0.25245 0.07245 0.66133 1.00000
  Tl3 Tl 0.74754 0.41832 0.33827 1.00000
  Tl4 Tl 0.19737 0.62622 0.20843 1.00000
  Tl5 Tl 0.25246 0.58168 0.66173 1.00000
  Tl6 Tl 0.74755 0.92755 0.33867 1.00000
  Tl7 Tl 0.27518 0.10938 0.17788 1.00000
  Tl8 Tl 0.72482 0.89062 0.82212 1.00000
  F1 F 0.62413 0.09183 0.66614 1.00000
  F2 F 0.37039 0.89789 0.83054 1.00000
  F3 F 0.62961 0.10211 0.16946 1.00000
  F4 F 0.37587 0.90817 0.33386 1.00000
  F5 F 0.91297 0.22850 0.47766 1.00000
  F6 F 0.08703 0.77150 0.52234 1.00000
  F7 F 0.38206 0.45912 0.33500 1.00000
  F8 F 0.61794 0.54088 0.66500 1.00000
Get direct link