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TlIn2Sn2Cl7

Alexandria ALEX

Alex-ID: agm004592633 · Space group: C2/m (#12)

Basic Information

Formula
TlIn2Sn2Cl7
Alex-ID
agm004592633
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
421.07
ų
Cell a
5.7193
Å
Cell b
5.7193
Å
Cell c
14.2080
Å
α angle
77.35
°
β angle
77.35
°
γ angle
104.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlIn2Sn2Cl7
Tl
1.00 · 8.3%
In
2.00 · 16.7%
Sn
2.00 · 16.7%
Cl
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0329
eV/atom
Formation energy
-1.2654
eV/atom
Corrected total energy
-39.8730
eV
Raw total energy
-39.8730
eV

Electronic Structure

Indirect band gap
2.5305
eV
Direct band gap
2.6718
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_188_spg12

Decomposition

InSnCl3 TlSnCl3 InCl

Computed at

2022-06-25 09:58:48.965017

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: agm004592633).

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 agm004592633
data_agm004592633
_cell_length_a     5.71931
_cell_length_b     5.71931
_cell_length_c     14.20803
_cell_angle_alpha  77.34986
_cell_angle_beta   77.34986
_cell_angle_gamma  104.15044
_cell_volume       421.07319
_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 0.00000 0.00000 0.00000 1.00000
  In1 In 0.77944 0.77944 0.35512 1.00000
  In2 In 0.22056 0.22056 0.64488 1.00000
  Sn1 Sn 0.61487 0.61487 0.78873 1.00000
  Sn2 Sn 0.38513 0.38513 0.21127 1.00000
  Cl1 Cl 0.50000 0.50000 0.00000 1.00000
  Cl2 Cl 0.34773 0.34773 0.41540 1.00000
  Cl3 Cl 0.65227 0.65227 0.58460 1.00000
  Cl4 Cl 0.87026 0.48085 0.19014 1.00000
  Cl5 Cl 0.48085 0.87026 0.19014 1.00000
  Cl6 Cl 0.51915 0.12974 0.80986 1.00000
  Cl7 Cl 0.12974 0.51915 0.80986 1.00000
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