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TlSn3Au

Alexandria ALEX

Alex-ID: agm005778979 · Space group: C2/m (#12)

Basic Information

Formula
TlSn3Au
Alex-ID
agm005778979
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
277.49
ų
Cell a
4.7402
Å
Cell b
7.0326
Å
Cell c
8.8596
Å
α angle
102.34
°
β angle
105.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlSn3Au
Tl
2.00 · 20.0%
Sn
6.00 · 60.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0589
eV/atom
Formation energy
-0.0249
eV/atom
Corrected total energy
-35.5529
eV
Raw total energy
-35.5529
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0529
eV
DOS at Fermi level
4.4805
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1380_spg12

Decomposition

Tl(Sn2Au)2 Tl17Sn12 Sn

Computed at

2023-07-08 03:45:22.429334

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: agm005778979).

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 agm005778979
data_agm005778979
_cell_length_a     4.74017
_cell_length_b     7.03262
_cell_length_c     8.85958
_cell_angle_alpha  102.34183
_cell_angle_beta   105.51653
_cell_angle_gamma  90.00000
_cell_volume       277.48675
_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 0.57261 0.36891 0.14522 1.00000
  Tl2 Tl 0.42739 0.63109 0.85478 1.00000
  Sn1 Sn 0.05325 0.84682 0.10650 1.00000
  Sn2 Sn 0.94675 0.15318 0.89350 1.00000
  Sn3 Sn 0.33723 0.02258 0.67447 1.00000
  Sn4 Sn 0.66277 0.97742 0.32553 1.00000
  Sn5 Sn 0.19700 0.61781 0.39400 1.00000
  Sn6 Sn 0.80300 0.38219 0.60600 1.00000
  Au1 Au 0.79035 0.77506 0.58070 1.00000
  Au2 Au 0.20965 0.22494 0.41930 1.00000
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