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Tl(SnHg3)2

Alexandria ALEX

Alex-ID: agm005688649 · Space group: C2/c (#15)

Basic Information

Formula
Tl(SnHg3)2
Alex-ID
agm005688649
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
502.82
ų
Cell a
6.9321
Å
Cell b
6.9321
Å
Cell c
11.0857
Å
α angle
103.18
°
β angle
103.18
°
γ angle
81.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl(SnHg3)2
Tl
2.00 · 11.1%
Sn
4.00 · 22.2%
Hg
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0698
eV/atom
Formation energy
0.0689
eV/atom
Corrected total energy
-23.8342
eV
Raw total energy
-23.8342
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0932
eV
DOS at Fermi level
5.3891
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3410_spg15

Decomposition

Hg Sn Tl4Hg3

Computed at

2023-07-09 19:37:06.616433

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: agm005688649).

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 agm005688649
data_agm005688649
_cell_length_a     6.93213
_cell_length_b     6.93213
_cell_length_c     11.08575
_cell_angle_alpha  103.17653
_cell_angle_beta   103.17653
_cell_angle_gamma  81.91387
_cell_volume       502.82232
_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 0.09159 0.90841 0.25000 1.00000
  Tl2 Tl 0.90841 0.09159 0.75000 1.00000
  Sn1 Sn 0.39168 0.45582 0.35240 1.00000
  Sn2 Sn 0.54418 0.60832 0.14760 1.00000
  Sn3 Sn 0.60832 0.54418 0.64760 1.00000
  Sn4 Sn 0.45582 0.39168 0.85240 1.00000
  Hg1 Hg 0.33985 0.17485 0.53491 1.00000
  Hg2 Hg 0.82515 0.66015 0.96509 1.00000
  Hg3 Hg 0.66015 0.82515 0.46509 1.00000
  Hg4 Hg 0.17485 0.33985 0.03491 1.00000
  Hg5 Hg 0.05464 0.56032 0.73820 1.00000
  Hg6 Hg 0.43968 0.94536 0.76180 1.00000
  Hg7 Hg 0.94536 0.43968 0.26180 1.00000
  Hg8 Hg 0.56032 0.05464 0.23820 1.00000
  Hg9 Hg 0.24888 0.88177 0.97537 1.00000
  Hg10 Hg 0.11823 0.75112 0.52463 1.00000
  Hg11 Hg 0.75112 0.11823 0.02463 1.00000
  Hg12 Hg 0.88177 0.24888 0.47537 1.00000
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