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Tl3InAu3

Alexandria ALEX

Alex-ID: agm003545256 · Space group: C2/m (#12)

Basic Information

Formula
Tl3InAu3
Alex-ID
agm003545256
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
386.21
ų
Cell a
8.1519
Å
Cell b
8.1519
Å
Cell c
7.6307
Å
α angle
107.94
°
β angle
107.94
°
γ angle
113.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3InAu3
Tl
6.00 · 42.9%
In
2.00 · 14.3%
Au
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0748
eV/atom
Formation energy
-0.0160
eV/atom
Corrected total energy
-39.6257
eV
Raw total energy
-39.6257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0837
eV
DOS at Fermi level
5.8476
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_414_spg12

Decomposition

InAu2 Tl2Au InAu

Computed at

2022-03-24 19:10:12.238256

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: agm003545256).

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 agm003545256
data_agm003545256
_cell_length_a     8.15188
_cell_length_b     8.15188
_cell_length_c     7.63069
_cell_angle_alpha  107.93764
_cell_angle_beta   107.93764
_cell_angle_gamma  113.21816
_cell_volume       386.21213
_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 0.55449 0.55449 0.26149 1.00000
  Tl2 Tl 0.13514 0.86486 0.50000 1.00000
  Tl3 Tl 0.86486 0.13514 0.50000 1.00000
  Tl4 Tl 0.25154 0.74846 0.00000 1.00000
  Tl5 Tl 0.74846 0.25154 0.00000 1.00000
  Tl6 Tl 0.44551 0.44551 0.73851 1.00000
  In1 In 0.83022 0.83022 0.77837 1.00000
  In2 In 0.16978 0.16978 0.22163 1.00000
  Au1 Au 0.81417 0.81417 0.13261 1.00000
  Au2 Au 0.85653 0.51068 0.56426 1.00000
  Au3 Au 0.51068 0.85653 0.56426 1.00000
  Au4 Au 0.14347 0.48932 0.43574 1.00000
  Au5 Au 0.48932 0.14347 0.43574 1.00000
  Au6 Au 0.18583 0.18583 0.86739 1.00000
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