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Tl3Ag3Sn8

Alexandria ALEX

Alex-ID: agm005695145 · Space group: Immm (#71)

Basic Information

Formula
Tl3Ag3Sn8
Alex-ID
agm005695145
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
373.08
ų
Cell a
5.2012
Å
Cell b
8.9252
Å
Cell c
8.9252
Å
α angle
75.64
°
β angle
73.06
°
γ angle
73.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3Ag3Sn8
Tl
3.00 · 21.4%
Ag
3.00 · 21.4%
Sn
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0393
eV/atom
Formation energy
0.0355
eV/atom
Corrected total energy
-47.1785
eV
Raw total energy
-47.1785
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0480
eV
DOS at Fermi level
6.1355
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

Ag3Sn Sn Tl17Sn12

Computed at

2023-06-29 09:37:50.087212

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: agm005695145).

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 agm005695145
data_agm005695145
_cell_length_a     5.20123
_cell_length_b     8.92519
_cell_length_c     8.92519
_cell_angle_alpha  75.64197
_cell_angle_beta   73.05945
_cell_angle_gamma  73.05945
_cell_volume       373.07852
_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 0.50000 0.50000 0.50000 1.00000
  Tl2 Tl 0.78330 0.21670 0.21670 1.00000
  Tl3 Tl 0.21670 0.78330 0.78330 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Ag2 Ag 1.00000 0.86642 0.13358 1.00000
  Ag3 Ag 0.00000 0.13358 0.86642 1.00000
  Sn1 Sn 0.63439 0.07179 0.65944 1.00000
  Sn2 Sn 0.36561 0.92821 0.34056 1.00000
  Sn3 Sn 0.63439 0.65944 0.07179 1.00000
  Sn4 Sn 0.36561 0.34056 0.92821 1.00000
  Sn5 Sn 0.86383 0.77804 0.49430 1.00000
  Sn6 Sn 0.13617 0.22196 0.50570 1.00000
  Sn7 Sn 0.86383 0.49430 0.77804 1.00000
  Sn8 Sn 0.13617 0.50570 0.22196 1.00000
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