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Tl2In9Ga4

Alexandria ALEX

Alex-ID: agm005646430 · Space group: P-3m1 (#164)

Basic Information

Formula
Tl2In9Ga4
Alex-ID
agm005646430
Elements
3
Sites
15
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
408.81
ų
Cell a
4.8097
Å
Cell b
4.8097
Å
Cell c
20.4055
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2In9Ga4
Tl
2.00 · 13.3%
In
9.00 · 60.0%
Ga
4.00 · 26.7%

Energy & Stability

Energy above hull
0.0942
eV/atom
Formation energy
0.0934
eV/atom
Corrected total energy
-40.3761
eV
Raw total energy
-40.3761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4654
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C9_123_spg164

Decomposition

Tl6In In Ga

Computed at

2023-06-15 10:33:17.426069

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: agm005646430).

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 agm005646430
data_agm005646430
_cell_length_a     4.80974
_cell_length_b     4.80973
_cell_length_c     20.40552
_cell_angle_alpha  89.99991
_cell_angle_beta   89.99989
_cell_angle_gamma  119.99999
_cell_volume       408.80916
_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 0.33333 0.66667 0.76616 1.00000
  Tl2 Tl 0.66667 0.33333 0.23384 1.00000
  In1 In 1.00000 1.00000 0.32218 1.00000
  In2 In 0.00000 0.00000 0.67782 1.00000
  In3 In 0.00000 0.00000 0.85562 1.00000
  In4 In 1.00000 1.00000 0.14438 1.00000
  In5 In 0.33333 0.66667 0.57542 1.00000
  In6 In 0.66667 0.33333 0.42458 1.00000
  In7 In 0.66667 0.33333 0.04448 1.00000
  In8 In 0.33333 0.66667 0.95552 1.00000
  In9 In 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.33333 0.66667 0.36468 1.00000
  Ga2 Ga 0.66667 0.33333 0.63532 1.00000
  Ga3 Ga 0.66667 0.33333 0.89645 1.00000
  Ga4 Ga 0.33333 0.66667 0.10355 1.00000
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