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Tl3GaAu2

Alexandria ALEX

Alex-ID: agm005692870 · Space group: C2/m (#12)

Basic Information

Formula
Tl3GaAu2
Alex-ID
agm005692870
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
308.72
ų
Cell a
3.4487
Å
Cell b
8.6410
Å
Cell c
11.4107
Å
α angle
68.42
°
β angle
81.31
°
γ angle
78.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3GaAu2
Tl
6.00 · 50.0%
Ga
2.00 · 16.7%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0370
eV/atom
Formation energy
-0.0621
eV/atom
Corrected total energy
-34.1104
eV
Raw total energy
-34.1104
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0586
eV
DOS at Fermi level
4.8483
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1371_spg12

Decomposition

Tl2Au GaAu Tl

Computed at

2023-08-18 01:41:07.041448

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: agm005692870).

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 agm005692870
data_agm005692870
_cell_length_a     3.44874
_cell_length_b     8.64095
_cell_length_c     11.41074
_cell_angle_alpha  68.41957
_cell_angle_beta   81.30829
_cell_angle_gamma  78.48891
_cell_volume       308.71876
_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 0.04240 0.10134 0.81385 1.00000
  Tl2 Tl 0.95760 0.89866 0.18615 1.00000
  Tl3 Tl 0.66347 0.71176 0.96130 1.00000
  Tl4 Tl 0.33653 0.28824 0.03870 1.00000
  Tl5 Tl 0.75545 0.85071 0.63840 1.00000
  Tl6 Tl 0.24455 0.14929 0.36160 1.00000
  Ga1 Ga 0.43718 0.49246 0.63319 1.00000
  Ga2 Ga 0.56282 0.50754 0.36681 1.00000
  Au1 Au 0.85877 0.47191 0.81055 1.00000
  Au2 Au 0.14123 0.52809 0.18945 1.00000
  Au3 Au 0.60390 0.22836 0.56384 1.00000
  Au4 Au 0.39610 0.77164 0.43616 1.00000
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