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Tl5InI6

Alexandria ALEX

Alex-ID: agm044708272 · Space group: C2/m (#12)

Basic Information

Formula
Tl5InI6
Alex-ID
agm044708272
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
533.19
ų
Cell a
11.2083
Å
Cell b
11.2083
Å
Cell c
10.0095
Å
α angle
76.97
°
β angle
103.03
°
γ angle
154.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5InI6
Tl
5.00 · 41.7%
In
1.00 · 8.3%
I
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0011
eV/atom
Formation energy
-0.6273
eV/atom
Corrected total energy
-31.4295
eV
Raw total energy
-31.4295
eV

Electronic Structure

Indirect band gap
1.9112
eV
Direct band gap
1.9112
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

InI TlI

Computed at

2024-12-31 08:48:22

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: agm044708272).

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 agm044708272
data_agm044708272
_cell_length_a     11.20828
_cell_length_b     11.20828
_cell_length_c     10.00951
_cell_angle_alpha  76.97229
_cell_angle_beta   103.02771
_cell_angle_gamma  154.16126
_cell_volume       533.18765
_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 0.16589 0.83411 0.33258 1.00000
  Tl2 Tl 0.83411 0.16589 0.66742 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Tl4 Tl 0.16753 0.83247 0.83323 1.00000
  Tl5 Tl 0.83247 0.16753 0.16677 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  I1 I 0.66544 0.33456 0.08229 1.00000
  I2 I 0.33315 0.66685 0.41693 1.00000
  I3 I 0.33456 0.66544 0.91771 1.00000
  I4 I 0.00065 0.99935 0.75253 1.00000
  I5 I 0.99935 0.00065 0.24747 1.00000
  I6 I 0.66685 0.33315 0.58307 1.00000
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