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Tl2Sn4Hg5

Alexandria ALEX

Alex-ID: agm005682000 · Space group: Immm (#71)

Basic Information

Formula
Tl2Sn4Hg5
Alex-ID
agm005682000
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
334.27
ų
Cell a
3.2200
Å
Cell b
10.6722
Å
Cell c
11.2107
Å
α angle
118.42
°
β angle
98.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Sn4Hg5
Tl
2.00 · 18.2%
Sn
4.00 · 36.4%
Hg
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0873
eV/atom
Formation energy
0.0859
eV/atom
Corrected total energy
-21.6042
eV
Raw total energy
-21.6042
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0616
eV
DOS at Fermi level
4.9680
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_178_spg71

Decomposition

Hg Sn Tl4Hg3

Computed at

2023-06-22 15:21:28.589859

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: agm005682000).

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 agm005682000
data_agm005682000
_cell_length_a     3.22004
_cell_length_b     10.67218
_cell_length_c     11.21070
_cell_angle_alpha  118.42333
_cell_angle_beta   98.25708
_cell_angle_gamma  90.00000
_cell_volume       334.26592
_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 0.75005 0.75005 0.50009 1.00000
  Tl2 Tl 0.24995 0.24995 0.49991 1.00000
  Sn1 Sn 1.00000 0.27563 1.00000 1.00000
  Sn2 Sn 0.41702 0.41702 0.83405 1.00000
  Sn3 Sn 0.00000 0.72437 0.00000 1.00000
  Sn4 Sn 0.58298 0.58298 0.16595 1.00000
  Hg1 Hg 0.16037 0.39868 0.32075 1.00000
  Hg2 Hg 0.16037 0.92206 0.32075 1.00000
  Hg3 Hg 0.83963 0.07794 0.67925 1.00000
  Hg4 Hg 0.83963 0.60132 0.67925 1.00000
  Hg5 Hg 0.50000 0.00000 0.00000 1.00000
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