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Tl8AgSn6

Alexandria ALEX

Alex-ID: agm072908256 · Space group: C2/m (#12)

Basic Information

Formula
Tl8AgSn6
Alex-ID
agm072908256
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
447.74
ų
Cell a
8.3568
Å
Cell b
8.9893
Å
Cell c
8.7090
Å
α angle
58.82
°
β angle
59.66
°
γ angle
57.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl8AgSn6
Tl
8.00 · 53.3%
Ag
1.00 · 6.7%
Sn
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0599
eV/atom
Formation energy
0.0567
eV/atom
Corrected total energy
-44.9478
eV
Raw total energy
-44.9478
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8492
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_1163_spg12

Decomposition

Ag3Sn Sn Tl17Sn12

Computed at

2024-10-05 05:25:19.639982

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: agm072908256).

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 agm072908256
data_agm072908256
_cell_length_a     8.35676
_cell_length_b     8.98934
_cell_length_c     8.70904
_cell_angle_alpha  58.81783
_cell_angle_beta   59.65921
_cell_angle_gamma  57.40639
_cell_volume       447.73861
_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 0.11145 0.12524 0.19977 1.00000
  Tl2 Tl 0.88855 0.87476 0.80023 1.00000
  Tl3 Tl 0.74738 0.90252 0.44768 1.00000
  Tl4 Tl 0.45705 0.79855 0.94442 1.00000
  Tl5 Tl 0.88852 0.43647 0.79905 1.00000
  Tl6 Tl 0.25262 0.09748 0.55232 1.00000
  Tl7 Tl 0.54295 0.20145 0.05558 1.00000
  Tl8 Tl 0.11148 0.56353 0.20095 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.20893 0.66085 0.47032 1.00000
  Sn2 Sn 0.40392 0.24799 0.72596 1.00000
  Sn3 Sn 0.59545 0.37789 0.27519 1.00000
  Sn4 Sn 0.79107 0.33915 0.52968 1.00000
  Sn5 Sn 0.59608 0.75201 0.27404 1.00000
  Sn6 Sn 0.40455 0.62211 0.72481 1.00000
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