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Tl3Sn3Hg

Alexandria ALEX

Alex-ID: agm005404499 · Space group: Pm-3n (#223)

Alexandria Database API

Basic Information

Formula
Tl3Sn3Hg
Alex-ID
agm005404499
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
578.53
ų
Cell a
8.3325
Å
Cell b
8.3325
Å
Cell c
8.3325
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3Sn3Hg
Tl
6.00 · 42.9%
Hg
2.00 · 14.3%
Sn
6.00 · 42.9%

Energy & Stability

Energy above hull
0.3655
eV/atom
Formation energy
0.3630
eV/atom
Corrected total energy
-33.8549
eV
Raw total energy
-33.8549
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.9506
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

Tl17Sn12 Sn Tl4Hg3

Computed at

2022-10-06 14:15:58

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: agm005404499).

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 agm005404499
data_agm005404499
_cell_length_a     8.33249
_cell_length_b     8.33249
_cell_length_c     8.33249
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       578.52829
_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 0.00000 0.25000 0.50000 1.00000
  Tl2 Tl 0.00000 0.75000 0.50000 1.00000
  Tl3 Tl 0.50000 0.00000 0.75000 1.00000
  Tl4 Tl 0.75000 0.50000 0.00000 1.00000
  Tl5 Tl 0.50000 0.00000 0.25000 1.00000
  Tl6 Tl 0.25000 0.50000 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.25000 0.00000 0.50000 1.00000
  Sn2 Sn 0.00000 0.50000 0.25000 1.00000
  Sn3 Sn 0.50000 0.75000 0.00000 1.00000
  Sn4 Sn 0.75000 0.00000 0.50000 1.00000
  Sn5 Sn 0.00000 0.50000 0.75000 1.00000
  Sn6 Sn 0.50000 0.25000 0.00000 1.00000
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