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TlHgS5

Alexandria ALEX

Alex-ID: agm005756702 · Space group: C2/c (#15)

Basic Information

Formula
TlHgS5
Alex-ID
agm005756702
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
455.77
ų
Cell a
9.4403
Å
Cell b
9.4403
Å
Cell c
10.4337
Å
α angle
57.69
°
β angle
57.69
°
γ angle
36.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlHgS5
Tl
2.00 · 14.3%
Hg
2.00 · 14.3%
S
10.00 · 71.4%

Energy & Stability

Energy above hull
0.1845
eV/atom
Formation energy
-0.3776
eV/atom
Corrected total energy
-52.0158
eV
Raw total energy
-45.3812
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2162
eV
DOS at Fermi level
5.5712
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_1303_spg15

Decomposition

HgS9 Tl2S5 HgS

Computed at

2023-07-15 06:35:24.516839

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: agm005756702).

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 agm005756702
data_agm005756702
_cell_length_a     9.44027
_cell_length_b     9.44027
_cell_length_c     10.43369
_cell_angle_alpha  57.69398
_cell_angle_beta   57.69399
_cell_angle_gamma  36.35967
_cell_volume       455.76901
_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 0.49981 0.50019 0.75000 1.00000
  Tl2 Tl 0.50019 0.49981 0.25000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.00000 0.50000 1.00000
  S1 S 0.21210 0.42543 0.70488 1.00000
  S2 S 0.59874 0.87282 0.36151 1.00000
  S3 S 0.42543 0.21210 0.20488 1.00000
  S4 S 0.99748 0.00252 0.75000 1.00000
  S5 S 0.12718 0.40126 0.13849 1.00000
  S6 S 0.87282 0.59874 0.86151 1.00000
  S7 S 0.00252 0.99748 0.25000 1.00000
  S8 S 0.57457 0.78790 0.79512 1.00000
  S9 S 0.40126 0.12718 0.63849 1.00000
  S10 S 0.78790 0.57457 0.29512 1.00000
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