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Tl6Hg2SeS2

Alexandria ALEX

Alex-ID: agm004583906 · Space group: C2/m (#12)

Basic Information

Formula
Tl6Hg2SeS2
Alex-ID
agm004583906
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
395.69
ų
Cell a
7.5043
Å
Cell b
7.5043
Å
Cell c
8.4736
Å
α angle
98.30
°
β angle
98.30
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl6Hg2SeS2
Tl
6.00 · 54.5%
Hg
2.00 · 18.2%
Se
1.00 · 9.1%
S
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0277
eV/atom
Formation energy
-0.3815
eV/atom
Corrected total energy
-30.8615
eV
Raw total energy
-29.5346
eV

Electronic Structure

Indirect band gap
0.1059
eV
Direct band gap
0.5967
eV
DOS at Fermi level
0.2973
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Tl2S Tl2Se Hg

Computed at

2022-06-24 23:05:45.654311

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: agm004583906).

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 agm004583906
data_agm004583906
_cell_length_a     7.50428
_cell_length_b     7.50428
_cell_length_c     8.47359
_cell_angle_alpha  98.29647
_cell_angle_beta   98.29647
_cell_angle_gamma  119.99477
_cell_volume       395.69450
_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 0.71543 0.71543 0.69776 1.00000
  Tl2 Tl 0.07076 0.41207 0.70548 1.00000
  Tl3 Tl 0.28457 0.28457 0.30224 1.00000
  Tl4 Tl 0.41207 0.07076 0.70548 1.00000
  Tl5 Tl 0.92924 0.58793 0.29452 1.00000
  Tl6 Tl 0.58793 0.92924 0.29452 1.00000
  Hg1 Hg 0.84515 0.15485 0.00000 1.00000
  Hg2 Hg 0.15485 0.84515 0.00000 1.00000
  Se1 Se 0.00000 0.00000 0.50000 1.00000
  S1 S 0.32600 0.67400 0.50000 1.00000
  S2 S 0.67400 0.32600 0.50000 1.00000
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