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TlSn3Au2

Alexandria ALEX

Alex-ID: agm005670163 · Space group: C2/m (#12)

Basic Information

Formula
TlSn3Au2
Alex-ID
agm005670163
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
311.85
ų
Cell a
4.4939
Å
Cell b
8.8675
Å
Cell c
9.7817
Å
α angle
56.32
°
β angle
76.72
°
γ angle
75.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlSn3Au2
Tl
2.00 · 16.7%
Sn
6.00 · 50.0%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0293
eV/atom
Formation energy
-0.1003
eV/atom
Corrected total energy
-43.0623
eV
Raw total energy
-43.0623
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
5.0120
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_848_spg71

Decomposition

Tl(Sn2Au)2 SnAu Tl

Computed at

2023-08-25 02:27:03.763140

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: agm005670163).

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 agm005670163
data_agm005670163
_cell_length_a     4.49395
_cell_length_b     8.86746
_cell_length_c     9.78174
_cell_angle_alpha  56.31806
_cell_angle_beta   76.71994
_cell_angle_gamma  75.32147
_cell_volume       311.84712
_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 0.88345 0.11901 0.11410 1.00000
  Tl2 Tl 0.11655 0.88099 0.88590 1.00000
  Sn1 Sn 0.31493 0.51397 0.85618 1.00000
  Sn2 Sn 0.96779 0.38395 0.68047 1.00000
  Sn3 Sn 0.66714 0.10909 0.55662 1.00000
  Sn4 Sn 0.33286 0.89091 0.44338 1.00000
  Sn5 Sn 0.03221 0.61605 0.31953 1.00000
  Sn6 Sn 0.68507 0.48603 0.14382 1.00000
  Au1 Au 0.49765 0.16937 0.83533 1.00000
  Au2 Au 0.50235 0.83063 0.16467 1.00000
  Au3 Au 0.80822 0.73145 0.65210 1.00000
  Au4 Au 0.19178 0.26855 0.34790 1.00000
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