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Tl2Sb5Au

Alexandria ALEX

Alex-ID: agm003471237 · Space group: I4mm (#107)

Basic Information

Formula
Tl2Sb5Au
Alex-ID
agm003471237
Elements
3
Sites
8
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
252.62
ų
Cell a
6.8540
Å
Cell b
6.8542
Å
Cell c
7.2401
Å
α angle
118.27
°
β angle
118.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Sb5Au
Tl
2.00 · 25.0%
Sb
5.00 · 62.5%
Au
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1724
eV/atom
Formation energy
0.1259
eV/atom
Corrected total energy
-27.6145
eV
Raw total energy
-27.6145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0430
eV
DOS at Fermi level
1.7112
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_509_spg107

Decomposition

TlSb2Au Tl2Sb Sb

Computed at

2022-05-02 19:58:20.787570

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: agm003471237).

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 agm003471237
data_agm003471237
_cell_length_a     6.85400
_cell_length_b     6.85418
_cell_length_c     7.24014
_cell_angle_alpha  118.27407
_cell_angle_beta   118.24870
_cell_angle_gamma  89.99888
_cell_volume       252.61779
_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 0.26129 0.76068 0.52257 1.00000
  Tl2 Tl 0.76127 0.26139 0.52255 1.00000
  Sb1 Sb 0.72760 0.26182 0.98944 1.00000
  Sb2 Sb 0.26183 0.26180 0.98941 1.00000
  Sb3 Sb 0.72794 0.72791 0.98994 1.00000
  Sb4 Sb 0.26200 0.72790 0.98993 1.00000
  Sb5 Sb 0.68807 0.68815 0.37615 1.00000
  Au1 Au 0.08701 0.08735 0.17402 1.00000
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