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TlF3

Alexandria ALEX

Alex-ID: agm003296497 · Space group: I-4 (#82)

Basic Information

Formula
TlF3
Alex-ID
agm003296497
Elements
2
Sites
16
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
207.21
ų
Cell a
4.7243
Å
Cell b
7.0313
Å
Cell c
7.0313
Å
α angle
83.52
°
β angle
70.37
°
γ angle
70.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlF3
Tl
4.00 · 25.0%
F
12.00 · 75.0%

Energy & Stability

Energy above hull
0.1079
eV/atom
Formation energy
-2.0343
eV/atom
Corrected total energy
-59.0599
eV
Raw total energy
-59.0599
eV

Electronic Structure

Indirect band gap
1.0539
eV
Direct band gap
1.0570
eV
DOS at Fermi level
-0.0785
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1735_spg82

Decomposition

TlF3

Computed at

2022-01-17 09:32:49.856881

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: agm003296497).

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 agm003296497
data_agm003296497
_cell_length_a     4.72428
_cell_length_b     7.03134
_cell_length_c     7.03134
_cell_angle_alpha  83.51987
_cell_angle_beta   70.37002
_cell_angle_gamma  70.37002
_cell_volume       207.20754
_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 0.09726 0.21555 0.65545 1.00000
  Tl2 Tl 0.96826 0.78445 0.34455 1.00000
  Tl3 Tl 0.24729 0.65545 0.78445 1.00000
  Tl4 Tl 0.68719 0.34455 0.21555 1.00000
  F1 F 0.35678 0.92861 0.78766 1.00000
  F2 F 0.07305 0.07139 0.21234 1.00000
  F3 F 0.85556 0.78766 0.07139 1.00000
  F4 F 0.71461 0.21234 0.92861 1.00000
  F5 F 0.55519 0.33052 0.57869 1.00000
  F6 F 0.46440 0.66948 0.42131 1.00000
  F7 F 0.86612 0.57869 0.66948 1.00000
  F8 F 0.11428 0.42131 0.33052 1.00000
  F9 F 0.94470 0.93431 0.61175 1.00000
  F10 F 0.49076 0.06569 0.38825 1.00000
  F11 F 0.44355 0.61175 0.06569 1.00000
  F12 F 0.12099 0.38825 0.93431 1.00000
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