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Tl2Sn5Hg4

Alexandria ALEX

Alex-ID: agm005676356 · Space group: C2/m (#12)

Basic Information

Formula
Tl2Sn5Hg4
Alex-ID
agm005676356
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
352.93
ų
Cell a
4.5839
Å
Cell b
10.1154
Å
Cell c
10.3309
Å
α angle
49.56
°
β angle
76.97
°
γ angle
76.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Sn5Hg4
Tl
2.00 · 18.2%
Sn
5.00 · 45.5%
Hg
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0879
eV/atom
Formation energy
0.0865
eV/atom
Corrected total energy
-25.2391
eV
Raw total energy
-25.2391
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0221
eV
DOS at Fermi level
3.8837
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_1111_spg12

Decomposition

Hg Sn Tl4Hg3

Computed at

2023-06-24 10:01:21.370313

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: agm005676356).

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 agm005676356
data_agm005676356
_cell_length_a     4.58390
_cell_length_b     10.11539
_cell_length_c     10.33093
_cell_angle_alpha  49.55765
_cell_angle_beta   76.96884
_cell_angle_gamma  76.73277
_cell_volume       352.93198
_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 0.68817 0.48896 0.13540 1.00000
  Tl2 Tl 0.31183 0.51104 0.86460 1.00000
  Sn1 Sn 0.59887 0.15823 0.63159 1.00000
  Sn2 Sn 0.40113 0.84177 0.36841 1.00000
  Sn3 Sn 0.92250 0.60880 0.55887 1.00000
  Sn4 Sn 0.50000 0.00000 0.00000 1.00000
  Sn5 Sn 0.07750 0.39120 0.44113 1.00000
  Hg1 Hg 0.25019 0.14931 0.34567 1.00000
  Hg2 Hg 0.91721 0.23725 0.92717 1.00000
  Hg3 Hg 0.74981 0.85069 0.65433 1.00000
  Hg4 Hg 0.08279 0.76275 0.07283 1.00000
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