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Tl2In3Ga7

Alexandria ALEX

Alex-ID: agm101310652 · Space group: R-3m (#166)

Basic Information

Formula
Tl2In3Ga7
Alex-ID
agm101310652
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
286.98
ų
Cell a
10.1432
Å
Cell b
10.1432
Å
Cell c
10.1432
Å
α angle
33.75
°
β angle
33.75
°
γ angle
33.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2In3Ga7
Tl
2.00 · 16.7%
In
3.00 · 25.0%
Ga
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0879
eV/atom
Formation energy
0.0869
eV/atom
Corrected total energy
-33.2039
eV
Raw total energy
-33.2039
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
4.9950
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_54_spg12

Decomposition

Tl6In In Ga

Computed at

2025-05-16 08:20:16

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: agm101310652).

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 agm101310652
data_agm101310652
_cell_length_a     10.14318
_cell_length_b     10.14318
_cell_length_c     10.14318
_cell_angle_alpha  33.74877
_cell_angle_beta   33.74877
_cell_angle_gamma  33.74877
_cell_volume       286.98044
_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 0.66311 0.66311 0.66311 1.00000
  Tl2 Tl 0.33689 0.33689 0.33689 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.86455 0.86455 0.86455 1.00000
  In3 In 0.13545 0.13545 0.13545 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Ga2 Ga 0.39979 0.39979 0.92082 1.00000
  Ga3 Ga 0.92082 0.39979 0.39979 1.00000
  Ga4 Ga 0.39979 0.92082 0.39979 1.00000
  Ga5 Ga 0.60021 0.60021 0.07918 1.00000
  Ga6 Ga 0.60021 0.07918 0.60021 1.00000
  Ga7 Ga 0.07918 0.60021 0.60021 1.00000
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