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Tl2Sn5Au4

Alexandria ALEX

Alex-ID: agm005665583 · Space group: Cm (#8)

Basic Information

Formula
Tl2Sn5Au4
Alex-ID
agm005665583
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
290.64
ų
Cell a
7.0952
Å
Cell b
7.0952
Å
Cell c
7.2982
Å
α angle
100.00
°
β angle
100.00
°
γ angle
122.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Sn5Au4
Tl
2.00 · 18.2%
Sn
5.00 · 45.5%
Au
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0569
eV/atom
Formation energy
-0.0794
eV/atom
Corrected total energy
-38.7293
eV
Raw total energy
-38.7293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0570
eV
DOS at Fermi level
4.7851
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_929_spg8

Decomposition

Tl(Sn2Au)2 SnAu Tl

Computed at

2023-06-22 16:03:45.178766

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: agm005665583).

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 agm005665583
data_agm005665583
_cell_length_a     7.09517
_cell_length_b     7.09517
_cell_length_c     7.29823
_cell_angle_alpha  99.99685
_cell_angle_beta   99.99685
_cell_angle_gamma  122.07297
_cell_volume       290.63648
_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 0.18195 0.18195 0.25909 1.00000
  Tl2 Tl 0.85416 0.85416 0.67139 1.00000
  Sn1 Sn 0.68528 0.21970 0.51892 1.00000
  Sn2 Sn 0.07231 0.60681 0.03119 1.00000
  Sn3 Sn 0.60824 0.60824 0.94830 1.00000
  Sn4 Sn 0.60681 0.07231 0.03119 1.00000
  Sn5 Sn 0.21970 0.68528 0.51892 1.00000
  Au1 Au 0.13091 0.36186 0.72060 1.00000
  Au2 Au 0.75829 0.52037 0.28991 1.00000
  Au3 Au 0.52037 0.75829 0.28991 1.00000
  Au4 Au 0.36186 0.13091 0.72060 1.00000
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