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TlIn3F3

Alexandria ALEX

Alex-ID: agm005404416 · Space group: Pm-3n (#223)

Alexandria Database API

Basic Information

Formula
TlIn3F3
Alex-ID
agm005404416
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
379.07
ų
Cell a
7.2372
Å
Cell b
7.2372
Å
Cell c
7.2372
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlIn3F3
Tl
2.00 · 14.3%
F
6.00 · 42.9%
In
6.00 · 42.9%

Energy & Stability

Energy above hull
0.3555
eV/atom
Formation energy
-1.3402
eV/atom
Corrected total energy
-48.6361
eV
Raw total energy
-48.6361
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8363
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

TlInF4 Tl2InF5 In

Computed at

2022-10-03 10:01:02

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: agm005404416).

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 agm005404416
data_agm005404416
_cell_length_a     7.23725
_cell_length_b     7.23725
_cell_length_c     7.23725
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       379.07100
_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 0.50000 0.50000 0.50000 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  F1 F 0.25000 0.00000 0.50000 1.00000
  F2 F 0.00000 0.50000 0.25000 1.00000
  F3 F 0.50000 0.75000 0.00000 1.00000
  F4 F 0.75000 0.00000 0.50000 1.00000
  F5 F 0.00000 0.50000 0.75000 1.00000
  F6 F 0.50000 0.25000 0.00000 1.00000
  In1 In 0.00000 0.25000 0.50000 1.00000
  In2 In 0.00000 0.75000 0.50000 1.00000
  In3 In 0.50000 0.00000 0.75000 1.00000
  In4 In 0.75000 0.50000 0.00000 1.00000
  In5 In 0.50000 0.00000 0.25000 1.00000
  In6 In 0.25000 0.50000 0.00000 1.00000
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