Navigation

HEAS Data Platform · Materials Science Database

Tl4SnHg3

Alexandria ALEX

Alex-ID: agm003553722 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
Tl4SnHg3
Alex-ID
agm003553722
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
231.93
ų
Cell a
3.4056
Å
Cell b
5.2801
Å
Cell c
12.8978
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl4SnHg3
Tl
4.00 · 50.0%
Sn
1.00 · 12.5%
Hg
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0326
eV/atom
Formation energy
0.0286
eV/atom
Corrected total energy
-14.3216
eV
Raw total energy
-14.3216
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1146
eV
DOS at Fermi level
3.8381
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_419_spg25

Decomposition

Sn Tl4Hg3

Computed at

2022-03-23 03:40:00.722052

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: agm003553722).

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 agm003553722
data_agm003553722
_cell_length_a     3.40561
_cell_length_b     5.28009
_cell_length_c     12.89784
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       231.92840
_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 0.32593 1.00000
  Tl2 Tl 0.00000 0.50000 0.82867 1.00000
  Tl3 Tl 0.00000 0.00000 0.17698 1.00000
  Tl4 Tl 0.50000 0.00000 0.66958 1.00000
  Sn1 Sn 0.50000 0.50000 0.06635 1.00000
  Hg1 Hg 0.00000 0.50000 0.56940 1.00000
  Hg2 Hg 0.00000 0.00000 0.43272 1.00000
  Hg3 Hg 0.50000 0.00000 0.93037 1.00000
Get direct link