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Tl3InAu2

Alexandria ALEX

Alex-ID: agm005692894 · Space group: C2/m (#12)

Basic Information

Formula
Tl3InAu2
Alex-ID
agm005692894
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
327.55
ų
Cell a
4.1099
Å
Cell b
8.5496
Å
Cell c
10.1479
Å
α angle
72.95
°
β angle
78.32
°
γ angle
76.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3InAu2
Tl
6.00 · 50.0%
In
2.00 · 16.7%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0385
eV/atom
Formation energy
-0.0534
eV/atom
Corrected total energy
-33.4876
eV
Raw total energy
-33.4876
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0639
eV
DOS at Fermi level
4.7236
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_910_spg12

Decomposition

Tl2Au InAu Tl

Computed at

2023-08-18 12:56:33.165241

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: agm005692894).

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 agm005692894
data_agm005692894
_cell_length_a     4.10990
_cell_length_b     8.54963
_cell_length_c     10.14790
_cell_angle_alpha  72.95242
_cell_angle_beta   78.31682
_cell_angle_gamma  76.09249
_cell_volume       327.55059
_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 0.04495 0.13220 0.77791 1.00000
  Tl2 Tl 0.95505 0.86780 0.22209 1.00000
  Tl3 Tl 0.61645 0.80363 0.96348 1.00000
  Tl4 Tl 0.38355 0.19637 0.03652 1.00000
  Tl5 Tl 0.75938 0.85488 0.62637 1.00000
  Tl6 Tl 0.24062 0.14512 0.37363 1.00000
  In1 In 0.40117 0.49884 0.69882 1.00000
  In2 In 0.59883 0.50116 0.30118 1.00000
  Au1 Au 0.81499 0.47190 0.89813 1.00000
  Au2 Au 0.18501 0.52810 0.10187 1.00000
  Au3 Au 0.60088 0.24550 0.55274 1.00000
  Au4 Au 0.39912 0.75450 0.44726 1.00000
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