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Tl4SnAu5

Alexandria ALEX

Alex-ID: agm006124369 · Space group: I4mm (#107)

Basic Information

Formula
Tl4SnAu5
Alex-ID
agm006124369
Elements
3
Sites
10
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
244.90
ų
Cell a
5.2723
Å
Cell b
7.3075
Å
Cell c
7.3075
Å
α angle
82.52
°
β angle
68.85
°
γ angle
68.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl4SnAu5
Tl
4.00 · 40.0%
Sn
1.00 · 10.0%
Au
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0515
eV/atom
Formation energy
-0.0157
eV/atom
Corrected total energy
-30.0116
eV
Raw total energy
-30.0116
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0911
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_159_spg107

Decomposition

TlSnAu2 TlAu

Computed at

2023-10-18 06:27:21

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: agm006124369).

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 agm006124369
data_agm006124369
_cell_length_a     5.27226
_cell_length_b     7.30752
_cell_length_c     7.30754
_cell_angle_alpha  82.52259
_cell_angle_beta   68.85404
_cell_angle_gamma  68.85441
_cell_volume       244.90075
_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 0.82698 0.68615 0.68677 1.00000
  Tl2 Tl 0.51375 0.31323 0.68615 1.00000
  Tl3 Tl 0.51312 0.68677 0.31385 1.00000
  Tl4 Tl 0.19990 0.31385 0.31323 1.00000
  Sn1 Sn 0.84865 0.00000 1.00000 1.00000
  Au1 Au 0.25229 0.61494 0.99937 1.00000
  Au2 Au 0.25166 0.00063 0.61494 1.00000
  Au3 Au 0.86723 0.99937 0.38506 1.00000
  Au4 Au 0.86660 0.38506 0.00063 1.00000
  Au5 Au 0.34952 0.00000 1.00000 1.00000
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