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Tl6Hg3TeSe2

Alexandria ALEX

Alex-ID: agm004635807 · Space group: C2/m (#12)

Basic Information

Formula
Tl6Hg3TeSe2
Alex-ID
agm004635807
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
425.88
ų
Cell a
8.0893
Å
Cell b
8.0893
Å
Cell c
7.9054
Å
α angle
99.62
°
β angle
99.62
°
γ angle
119.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl6Hg3TeSe2
Tl
6.00 · 50.0%
Hg
3.00 · 25.0%
Te
1.00 · 8.3%
Se
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0282
eV/atom
Formation energy
-0.2322
eV/atom
Corrected total energy
-28.1899
eV
Raw total energy
-28.1899
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3413
eV
DOS at Fermi level
0.9474
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Tl2Se Tl2Te Hg

Computed at

2022-06-29 06:36:42.342093

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: agm004635807).

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 agm004635807
data_agm004635807
_cell_length_a     8.08930
_cell_length_b     8.08930
_cell_length_c     7.90543
_cell_angle_alpha  99.62290
_cell_angle_beta   99.62290
_cell_angle_gamma  119.26873
_cell_volume       425.87750
_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 0.92864 0.57779 0.78154 1.00000
  Tl2 Tl 0.71760 0.71760 0.20940 1.00000
  Tl3 Tl 0.07136 0.42221 0.21846 1.00000
  Tl4 Tl 0.57779 0.92864 0.78154 1.00000
  Tl5 Tl 0.28240 0.28240 0.79060 1.00000
  Tl6 Tl 0.42221 0.07136 0.21846 1.00000
  Hg1 Hg 0.15304 0.84696 0.50000 1.00000
  Hg2 Hg 0.84696 0.15304 0.50000 1.00000
  Hg3 Hg 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.33128 0.66872 0.00000 1.00000
  Se2 Se 0.66872 0.33128 0.00000 1.00000
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