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HEAS Data Platform · Materials Science Database

Tl3In5Cl12

Alexandria ALEX

Alex-ID: agm001821079 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Tl3In5Cl12
Alex-ID
agm001821079
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
2,857.21
ų
Cell a
15.4830
Å
Cell b
15.4830
Å
Cell c
15.4830
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3In5Cl12
Tl
12.00 · 15.0%
In
20.00 · 25.0%
Cl
48.00 · 60.0%

Energy & Stability

Energy above hull
0.1036
eV/atom
Formation energy
-1.2568
eV/atom
Corrected total energy
-244.5187
eV
Raw total energy
-244.5187
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
44.0998
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C12_37_spg230

Decomposition

InCl2 In7Cl9 Tl3InCl6

Computed at

2021-07-29 01:42:58.268238

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: agm001821079).

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 agm001821079
data_agm001821079
_cell_length_a     15.48298
_cell_length_b     15.48298
_cell_length_c     15.48298
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       2857.20902
_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 0.37500 0.12500 1.00000
  Tl2 Tl 0.87500 0.75000 0.12500 1.00000
  Tl3 Tl 0.37500 0.75000 0.62500 1.00000
  Tl4 Tl 0.25000 0.12500 0.37500 1.00000
  Tl5 Tl 0.87500 0.12500 0.25000 1.00000
  Tl6 Tl 0.37500 0.62500 0.25000 1.00000
  Tl7 Tl 0.62500 0.37500 0.75000 1.00000
  Tl8 Tl 0.12500 0.87500 0.75000 1.00000
  Tl9 Tl 0.75000 0.87500 0.62500 1.00000
  Tl10 Tl 0.62500 0.25000 0.37500 1.00000
  Tl11 Tl 0.12500 0.25000 0.87500 1.00000
  Tl12 Tl 0.25000 0.62500 0.87500 1.00000
  In1 In 0.12500 0.37500 0.25000 1.00000
  In2 In 0.00000 0.50000 0.00000 1.00000
  In3 In 0.00000 0.00000 0.00000 1.00000
  In4 In 0.37500 0.25000 0.12500 1.00000
  In5 In 0.50000 0.00000 0.50000 1.00000
  In6 In 0.50000 0.50000 0.00000 1.00000
  In7 In 0.12500 0.75000 0.37500 1.00000
  In8 In 0.75000 0.12500 0.87500 1.00000
  In9 In 0.75000 0.62500 0.37500 1.00000
  In10 In 0.37500 0.12500 0.75000 1.00000
  In11 In 0.62500 0.87500 0.25000 1.00000
  In12 In 0.50000 0.50000 0.50000 1.00000
  In13 In 0.50000 0.00000 0.00000 1.00000
  In14 In 0.00000 0.00000 0.50000 1.00000
  In15 In 0.25000 0.37500 0.62500 1.00000
  In16 In 0.25000 0.87500 0.12500 1.00000
  In17 In 0.00000 0.50000 0.50000 1.00000
  In18 In 0.87500 0.25000 0.62500 1.00000
  In19 In 0.62500 0.75000 0.87500 1.00000
  In20 In 0.87500 0.62500 0.75000 1.00000
  Cl1 Cl 0.72191 0.12497 0.02780 1.00000
  Cl2 Cl 0.30589 0.52780 0.40283 1.00000
  Cl3 Cl 0.97220 0.37503 0.27809 1.00000
  Cl4 Cl 0.52780 0.22191 0.12497 1.00000
  Cl5 Cl 0.59694 0.72191 0.69411 1.00000
  Cl6 Cl 0.97220 0.59717 0.19411 1.00000
  Cl7 Cl 0.30589 0.77809 0.40306 1.00000
  Cl8 Cl 0.09717 0.90306 0.12497 1.00000
  Cl9 Cl 0.59717 0.97220 0.69411 1.00000
  Cl10 Cl 0.72191 0.59694 0.19411 1.00000
  Cl11 Cl 0.77809 0.47220 0.37503 1.00000
  Cl12 Cl 0.80589 0.90283 0.02780 1.00000
  Cl13 Cl 0.12497 0.72191 0.52780 1.00000
  Cl14 Cl 0.37503 0.40283 0.09694 1.00000
  Cl15 Cl 0.09694 0.90283 0.37503 1.00000
  Cl16 Cl 0.40306 0.12497 0.59717 1.00000
  Cl17 Cl 0.09694 0.19411 0.22191 1.00000
  Cl18 Cl 0.47220 0.69411 0.09717 1.00000
  Cl19 Cl 0.80589 0.90306 0.27809 1.00000
  Cl20 Cl 0.12497 0.40306 0.09717 1.00000
  Cl21 Cl 0.37503 0.97220 0.77809 1.00000
  Cl22 Cl 0.59717 0.62497 0.40306 1.00000
  Cl23 Cl 0.90283 0.80589 0.52780 1.00000
  Cl24 Cl 0.77809 0.30589 0.90306 1.00000
  Cl25 Cl 0.40283 0.37503 0.59694 1.00000
  Cl26 Cl 0.09717 0.19411 0.47220 1.00000
  Cl27 Cl 0.22191 0.69411 0.09694 1.00000
  Cl28 Cl 0.19411 0.09694 0.72191 1.00000
  Cl29 Cl 0.62497 0.02780 0.22191 1.00000
  Cl30 Cl 0.87503 0.59694 0.90283 1.00000
  Cl31 Cl 0.52780 0.30589 0.90283 1.00000
  Cl32 Cl 0.59694 0.87503 0.40283 1.00000
  Cl33 Cl 0.90306 0.80589 0.77809 1.00000
  Cl34 Cl 0.90306 0.09717 0.62497 1.00000
  Cl35 Cl 0.87503 0.27809 0.47220 1.00000
  Cl36 Cl 0.19411 0.09717 0.97220 1.00000
  Cl37 Cl 0.62497 0.59717 0.90306 1.00000
  Cl38 Cl 0.40283 0.02780 0.30589 1.00000
  Cl39 Cl 0.27809 0.40306 0.80589 1.00000
  Cl40 Cl 0.22191 0.52780 0.62497 1.00000
  Cl41 Cl 0.90283 0.09694 0.87503 1.00000
  Cl42 Cl 0.69411 0.22191 0.59694 1.00000
  Cl43 Cl 0.47220 0.77809 0.87503 1.00000
  Cl44 Cl 0.02780 0.40283 0.80589 1.00000
  Cl45 Cl 0.40306 0.27809 0.30589 1.00000
  Cl46 Cl 0.02780 0.62497 0.72191 1.00000
  Cl47 Cl 0.69411 0.47220 0.59717 1.00000
  Cl48 Cl 0.27809 0.87503 0.97220 1.00000
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