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Tl2In12Ga5

Alexandria ALEX

Alex-ID: agm005644898 · Space group: C2/m (#12)

Basic Information

Formula
Tl2In12Ga5
Alex-ID
agm005644898
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
523.87
ų
Cell a
6.4979
Å
Cell b
9.4992
Å
Cell c
9.5741
Å
α angle
108.16
°
β angle
90.00
°
γ angle
110.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2In12Ga5
Tl
2.00 · 10.5%
In
12.00 · 63.2%
Ga
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1097
eV/atom
Formation energy
0.1090
eV/atom
Corrected total energy
-51.0431
eV
Raw total energy
-51.0431
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8297
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_42_spg12

Decomposition

Tl6In In Ga

Computed at

2023-06-23 07:51:39.259412

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: agm005644898).

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 agm005644898
data_agm005644898
_cell_length_a     6.49786
_cell_length_b     9.49923
_cell_length_c     9.57408
_cell_angle_alpha  108.16397
_cell_angle_beta   90.00000
_cell_angle_gamma  110.00001
_cell_volume       523.86993
_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 0.74356 0.00000 1.00000 1.00000
  Tl2 Tl 0.25644 1.00000 0.00000 1.00000
  In1 In 0.90562 0.81125 0.19486 1.00000
  In2 In 0.04889 0.61044 0.89535 1.00000
  In3 In 0.56155 0.61044 0.89535 1.00000
  In4 In 0.06601 0.65885 0.43397 1.00000
  In5 In 0.59283 0.65885 0.43397 1.00000
  In6 In 0.49595 0.99191 0.65536 1.00000
  In7 In 0.50405 0.00809 0.34464 1.00000
  In8 In 0.93399 0.34115 0.56603 1.00000
  In9 In 0.40717 0.34115 0.56603 1.00000
  In10 In 0.95111 0.38956 0.10465 1.00000
  In11 In 0.43845 0.38956 0.10465 1.00000
  In12 In 0.09438 0.18875 0.80514 1.00000
  Ga1 Ga 0.34014 0.68027 0.68338 1.00000
  Ga2 Ga 0.34322 0.68645 0.17224 1.00000
  Ga3 Ga 0.00000 0.00000 0.50000 1.00000
  Ga4 Ga 0.65678 0.31355 0.82776 1.00000
  Ga5 Ga 0.65986 0.31973 0.31662 1.00000
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