Navigation

HEAS Data Platform · Materials Science Database

Tl2I2F

Alexandria ALEX

Alex-ID: agm005891092 · Space group: P2_1/c (#14)

Basic Information

Formula
Tl2I2F
Alex-ID
agm005891092
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
746.32
ų
Cell a
7.6409
Å
Cell b
8.6740
Å
Cell c
11.7842
Å
α angle
107.15
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2I2F
Tl
8.00 · 40.0%
I
8.00 · 40.0%
F
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0443
eV/atom
Formation energy
-1.0180
eV/atom
Corrected total energy
-57.3741
eV
Raw total energy
-57.3741
eV

Electronic Structure

Indirect band gap
1.0041
eV
Direct band gap
1.0269
eV
DOS at Fermi level
-0.1097
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1417_spg14

Decomposition

Tl2F3 TlI I

Computed at

2023-08-03 18:25:18.949658

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: agm005891092).

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 agm005891092
data_agm005891092
_cell_length_a     7.64093
_cell_length_b     8.67402
_cell_length_c     11.78425
_cell_angle_alpha  107.14575
_cell_angle_beta   89.99999
_cell_angle_gamma  89.99999
_cell_volume       746.32046
_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 0.01791 0.29984 0.80677 1.00000
  Tl2 Tl 0.48209 0.79984 0.80677 1.00000
  Tl3 Tl 0.51791 0.20016 0.19323 1.00000
  Tl4 Tl 0.98209 0.70016 0.19323 1.00000
  Tl5 Tl 0.60882 0.34544 0.56839 1.00000
  Tl6 Tl 0.89118 0.84544 0.56839 1.00000
  Tl7 Tl 0.10882 0.15456 0.43161 1.00000
  Tl8 Tl 0.39118 0.65456 0.43161 1.00000
  I1 I 0.66625 0.43765 0.94516 1.00000
  I2 I 0.83375 0.93765 0.94516 1.00000
  I3 I 0.16625 0.06235 0.05484 1.00000
  I4 I 0.33375 0.56235 0.05484 1.00000
  I5 I 0.33274 0.06876 0.68664 1.00000
  I6 I 0.16726 0.56876 0.68664 1.00000
  I7 I 0.83274 0.43124 0.31336 1.00000
  I8 I 0.66726 0.93124 0.31336 1.00000
  F1 F 0.60852 0.67574 0.61474 1.00000
  F2 F 0.39148 0.32426 0.38526 1.00000
  F3 F 0.89148 0.17574 0.61474 1.00000
  F4 F 0.10852 0.82426 0.38526 1.00000
Get direct link