Navigation

HEAS Data Platform · Materials Science Database

TlICl4

Alexandria ALEX

Alex-ID: agm005773404 · Space group: C2/c (#15)

Basic Information

Formula
TlICl4
Alex-ID
agm005773404
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
487.10
ų
Cell a
6.7628
Å
Cell b
7.8659
Å
Cell c
10.0111
Å
α angle
66.87
°
β angle
87.67
°
γ angle
84.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlICl4
Tl
2.00 · 16.7%
I
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0176
eV/atom
Formation energy
-0.8740
eV/atom
Corrected total energy
-28.3514
eV
Raw total energy
-28.3514
eV

Electronic Structure

Indirect band gap
1.0906
eV
Direct band gap
1.1830
eV
DOS at Fermi level
-0.0388
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1431_spg15

Decomposition

ICl TlCl2 ICl3

Computed at

2023-07-27 23:06:18.320271

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: agm005773404).

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 agm005773404
data_agm005773404
_cell_length_a     6.76284
_cell_length_b     7.86588
_cell_length_c     10.01108
_cell_angle_alpha  66.86743
_cell_angle_beta   87.67194
_cell_angle_gamma  84.06532
_cell_volume       487.10358
_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 0.75000 0.05223 0.39554 1.00000
  Tl2 Tl 0.25000 0.94777 0.60446 1.00000
  I1 I 0.25000 0.34671 0.80659 1.00000
  I2 I 0.75000 0.65329 0.19341 1.00000
  Cl1 Cl 0.38794 0.02565 0.81845 1.00000
  Cl2 Cl 0.11206 0.65590 0.81845 1.00000
  Cl3 Cl 0.40663 0.24050 0.40642 1.00000
  Cl4 Cl 0.59337 0.75950 0.59358 1.00000
  Cl5 Cl 0.90663 0.14693 0.59358 1.00000
  Cl6 Cl 0.88794 0.34410 0.18155 1.00000
  Cl7 Cl 0.09337 0.85307 0.40642 1.00000
  Cl8 Cl 0.61206 0.97435 0.18155 1.00000
Get direct link