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Tl3(SnSb)2

Alexandria ALEX

Alex-ID: agm005555152 · Space group: C2/m (#12)

Basic Information

Formula
Tl3(SnSb)2
Alex-ID
agm005555152
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
221.58
ų
Cell a
4.2397
Å
Cell b
6.8994
Å
Cell c
8.4894
Å
α angle
70.66
°
β angle
90.01
°
γ angle
72.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3(SnSb)2
Tl
3.00 · 42.9%
Sn
2.00 · 28.6%
Sb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0354
eV/atom
Formation energy
0.0174
eV/atom
Corrected total energy
-23.2275
eV
Raw total energy
-23.2275
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2479
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_22_spg12

Decomposition

Tl5Sb Tl(SnSb)2 Sn

Computed at

2023-06-12 06:55:07.525196

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: agm005555152).

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 agm005555152
data_agm005555152
_cell_length_a     4.23972
_cell_length_b     6.89942
_cell_length_c     8.48942
_cell_angle_alpha  70.66149
_cell_angle_beta   90.01221
_cell_angle_gamma  72.13172
_cell_volume       221.57742
_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 0.00000 0.00000 1.00000
  Tl2 Tl 0.60929 0.78299 0.42251 1.00000
  Tl3 Tl 0.39071 0.21701 0.57749 1.00000
  Sn1 Sn 0.87215 0.25542 0.19925 1.00000
  Sn2 Sn 0.12785 0.74458 0.80075 1.00000
  Sb1 Sb 0.79142 0.41707 0.80886 1.00000
  Sb2 Sb 0.20858 0.58293 0.19114 1.00000
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