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Tl(ICl3)3

Alexandria ALEX

Alex-ID: agm006010448 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula
Tl(ICl3)3
Alex-ID
agm006010448
Elements
3
Sites
26
Space group
Cc (#9)
Crystal system
monoclinic
Volume
1,193.49
ų
Cell a
12.4411
Å
Cell b
12.4411
Å
Cell c
14.5710
Å
α angle
53.10
°
β angle
53.10
°
γ angle
43.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl(ICl3)3
Tl
2.00 · 7.7%
I
6.00 · 23.1%
Cl
18.00 · 69.2%

Energy & Stability

Energy above hull
0.0508
eV/atom
Formation energy
-0.6884
eV/atom
Corrected total energy
-54.5019
eV
Raw total energy
-54.5019
eV

Electronic Structure

Indirect band gap
0.4652
eV
Direct band gap
0.4700
eV
DOS at Fermi level
-0.0933
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C9_257_spg9

Decomposition

ICl TlCl2 ICl3

Computed at

2023-08-14 06:27:44.362837

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: agm006010448).

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 agm006010448
data_agm006010448
_cell_length_a     12.44114
_cell_length_b     12.44114
_cell_length_c     14.57103
_cell_angle_alpha  53.10022
_cell_angle_beta   53.10022
_cell_angle_gamma  43.98200
_cell_volume       1193.48822
_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 0.47803 0.04834 0.95295 1.00000
  Tl2 Tl 0.04834 0.47803 0.45295 1.00000
  I1 I 0.27158 0.03039 0.31256 1.00000
  I2 I 0.03039 0.27158 0.81256 1.00000
  I3 I 0.85714 0.86549 0.16310 1.00000
  I4 I 0.86549 0.85714 0.66310 1.00000
  I5 I 0.42475 0.62731 0.22661 1.00000
  I6 I 0.62731 0.42475 0.72661 1.00000
  Cl1 Cl 0.86722 0.56869 0.68421 1.00000
  Cl2 Cl 0.56869 0.86722 0.18421 1.00000
  Cl3 Cl 0.58354 0.70462 0.00848 1.00000
  Cl4 Cl 0.70462 0.58354 0.50848 1.00000
  Cl5 Cl 0.90450 0.87556 0.30120 1.00000
  Cl6 Cl 0.87556 0.90450 0.80120 1.00000
  Cl7 Cl 0.55169 0.26623 0.94216 1.00000
  Cl8 Cl 0.26623 0.55169 0.44216 1.00000
  Cl9 Cl 0.95235 0.20851 0.72064 1.00000
  Cl10 Cl 0.20851 0.95235 0.22064 1.00000
  Cl11 Cl 0.35184 0.10161 0.37596 1.00000
  Cl12 Cl 0.10161 0.35184 0.87596 1.00000
  Cl13 Cl 0.35166 0.60195 0.72630 1.00000
  Cl14 Cl 0.60195 0.35166 0.22630 1.00000
  Cl15 Cl 0.98478 0.18176 0.42650 1.00000
  Cl16 Cl 0.18176 0.98478 0.92650 1.00000
  Cl17 Cl 0.97320 0.80259 0.98148 1.00000
  Cl18 Cl 0.80259 0.97320 0.48148 1.00000
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