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TlIn12Ga7

Alexandria ALEX

Alex-ID: agm005802072 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
TlIn12Ga7
Alex-ID
agm005802072
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
495.78
ų
Cell a
8.0922
Å
Cell b
8.8335
Å
Cell c
8.8319
Å
α angle
68.88
°
β angle
72.22
°
γ angle
107.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlIn12Ga7
Tl
1.00 · 5.0%
In
12.00 · 60.0%
Ga
7.00 · 35.0%

Energy & Stability

Energy above hull
0.0575
eV/atom
Formation energy
0.0572
eV/atom
Corrected total energy
-55.6639
eV
Raw total energy
-55.6639
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
7.2610
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_31_spg148

Decomposition

Tl6In In Ga

Computed at

2023-07-15 21:52:33.556639

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: agm005802072).

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 agm005802072
data_agm005802072
_cell_length_a     8.09220
_cell_length_b     8.83345
_cell_length_c     8.83189
_cell_angle_alpha  68.87771
_cell_angle_beta   72.21892
_cell_angle_gamma  107.75934
_cell_volume       495.78408
_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 0.00000 0.00000 0.00000 1.00000
  In1 In 0.83200 0.56892 0.06989 1.00000
  In2 In 0.09792 0.93021 0.63881 1.00000
  In3 In 0.37356 0.28940 0.20241 1.00000
  In4 In 0.42407 0.79781 0.49169 1.00000
  In5 In 0.73669 0.63883 0.43099 1.00000
  In6 In 0.91611 0.49201 0.71037 1.00000
  In7 In 0.08389 0.50799 0.28963 1.00000
  In8 In 0.26331 0.36117 0.56901 1.00000
  In9 In 0.57593 0.20219 0.50831 1.00000
  In10 In 0.62644 0.71060 0.79759 1.00000
  In11 In 0.90208 0.06979 0.36119 1.00000
  In12 In 0.16800 0.43108 0.93011 1.00000
  Ga1 Ga 0.70385 0.18178 0.12904 1.00000
  Ga2 Ga 0.16697 0.87068 0.31090 1.00000
  Ga3 Ga 0.47815 0.31091 0.81829 1.00000
  Ga4 Ga 0.50000 0.00000 0.00000 1.00000
  Ga5 Ga 0.52185 0.68909 0.18171 1.00000
  Ga6 Ga 0.83303 0.12932 0.68910 1.00000
  Ga7 Ga 0.29615 0.81822 0.87096 1.00000
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