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Tl5IF8

Alexandria ALEX

Alex-ID: agm006118088 · Space group: I-4 (#82)

Basic Information

Formula
Tl5IF8
Alex-ID
agm006118088
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
329.59
ų
Cell a
7.6225
Å
Cell b
7.6225
Å
Cell c
7.6225
Å
α angle
97.20
°
β angle
115.93
°
γ angle
115.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5IF8
Tl
5.00 · 35.7%
I
1.00 · 7.1%
F
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0323
eV/atom
Formation energy
-1.9542
eV/atom
Corrected total energy
-52.1041
eV
Raw total energy
-52.1041
eV

Electronic Structure

Indirect band gap
2.8804
eV
Direct band gap
3.0634
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_147_spg82

Decomposition

Tl2F3 Tl3F5 I

Computed at

2023-08-11 03:15:53.217626

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: agm006118088).

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 agm006118088
data_agm006118088
_cell_length_a     7.62247
_cell_length_b     7.62247
_cell_length_c     7.62247
_cell_angle_alpha  97.19956
_cell_angle_beta   115.93411
_cell_angle_gamma  115.93411
_cell_volume       329.58978
_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 0.70564 0.62304 0.84118 1.00000
  Tl2 Tl 0.21814 0.08261 0.37696 1.00000
  Tl3 Tl 0.29436 0.13553 0.91739 1.00000
  Tl4 Tl 0.00000 0.50000 0.50000 1.00000
  Tl5 Tl 0.78186 0.15882 0.86447 1.00000
  I1 I 0.50000 0.75000 0.25000 1.00000
  F1 F 0.30919 0.50318 0.30737 1.00000
  F2 F 0.80419 0.80602 0.49682 1.00000
  F3 F 0.72607 0.39784 0.06168 1.00000
  F4 F 0.66384 0.32823 0.60216 1.00000
  F5 F 0.33616 0.93832 0.66440 1.00000
  F6 F 0.19581 0.69263 0.00183 1.00000
  F7 F 0.69081 0.99817 0.19398 1.00000
  F8 F 0.27393 0.33560 0.67177 1.00000
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