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Tl5In5Ga2

Alexandria ALEX

Alex-ID: agm005652012 · Space group: C2/m (#12)

Basic Information

Formula
Tl5In5Ga2
Alex-ID
agm005652012
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
332.40
ų
Cell a
5.4100
Å
Cell b
8.3178
Å
Cell c
8.7636
Å
α angle
65.52
°
β angle
72.02
°
γ angle
71.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5In5Ga2
Tl
5.00 · 41.7%
In
5.00 · 41.7%
Ga
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0558
eV/atom
Formation energy
0.0532
eV/atom
Corrected total energy
-31.0999
eV
Raw total energy
-31.0999
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0252
eV
DOS at Fermi level
4.7866
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_15_spg12

Decomposition

Tl6In In Ga

Computed at

2023-06-18 23:57:24.211562

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: agm005652012).

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 agm005652012
data_agm005652012
_cell_length_a     5.41003
_cell_length_b     8.31781
_cell_length_c     8.76357
_cell_angle_alpha  65.52310
_cell_angle_beta   72.02119
_cell_angle_gamma  71.02195
_cell_volume       332.40336
_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 0.50000 0.50000 0.50000 1.00000
  Tl2 Tl 0.40793 0.25689 0.92725 1.00000
  Tl3 Tl 0.31928 0.99910 0.36235 1.00000
  Tl4 Tl 0.68072 0.00090 0.63765 1.00000
  Tl5 Tl 0.59207 0.74311 0.07275 1.00000
  In1 In 0.93356 0.74469 0.38819 1.00000
  In2 In 0.23986 0.70886 0.81142 1.00000
  In3 In 0.76014 0.29114 0.18858 1.00000
  In4 In 0.06644 0.25531 0.61181 1.00000
  In5 In 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.84006 0.53720 0.78269 1.00000
  Ga2 Ga 0.15994 0.46280 0.21731 1.00000
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