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Tl5(GaI6)2

Alexandria ALEX

Alex-ID: agm005687533 · Space group: C2/m (#12)

Basic Information

Formula
Tl5(GaI6)2
Alex-ID
agm005687533
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
1,007.62
ų
Cell a
9.6419
Å
Cell b
9.5959
Å
Cell c
13.5023
Å
α angle
108.15
°
β angle
89.99
°
γ angle
120.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5(GaI6)2
Tl
5.00 · 26.3%
Ga
2.00 · 10.5%
I
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1162
eV/atom
Formation energy
-0.4599
eV/atom
Corrected total energy
-45.2294
eV
Raw total energy
-45.2294
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5355
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_70_spg12

Decomposition

TlGaI4 I TlI

Computed at

2023-06-27 17:45:21.655243

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: agm005687533).

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 agm005687533
data_agm005687533
_cell_length_a     9.64193
_cell_length_b     9.59586
_cell_length_c     13.50233
_cell_angle_alpha  108.14992
_cell_angle_beta   89.98926
_cell_angle_gamma  120.16338
_cell_volume       1007.62116
_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 0.29911 0.59820 0.55130 1.00000
  Tl2 Tl 0.32922 0.65841 0.22760 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Tl4 Tl 0.67078 0.34159 0.77240 1.00000
  Tl5 Tl 0.70089 0.40180 0.44870 1.00000
  Ga1 Ga 0.81529 0.00004 0.00001 1.00000
  Ga2 Ga 0.18471 0.99996 0.99999 1.00000
  I1 I 0.02084 0.04172 0.15955 1.00000
  I2 I 0.14208 0.70585 0.96027 1.00000
  I3 I 0.56368 0.70581 0.96027 1.00000
  I4 I 0.07826 0.67071 0.39803 1.00000
  I5 I 0.59243 0.67069 0.39801 1.00000
  I6 I 0.47208 0.94416 0.74710 1.00000
  I7 I 0.52792 0.05584 0.25290 1.00000
  I8 I 0.92174 0.32929 0.60197 1.00000
  I9 I 0.40757 0.32931 0.60199 1.00000
  I10 I 0.85792 0.29415 0.03973 1.00000
  I11 I 0.43632 0.29419 0.03973 1.00000
  I12 I 0.97916 0.95828 0.84045 1.00000
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