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TlHg2S9

Alexandria ALEX

Alex-ID: agm101985666 · Space group: P1 (#1)

Basic Information

Formula
TlHg2S9
Alex-ID
agm101985666
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
364.34
ų
Cell a
4.9196
Å
Cell b
8.9301
Å
Cell c
10.2774
Å
α angle
126.20
°
β angle
90.48
°
γ angle
89.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlHg2S9
Tl
1.00 · 8.3%
Hg
2.00 · 16.7%
S
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0908
eV/atom
Formation energy
-0.4610
eV/atom
Corrected total energy
-45.7666
eV
Raw total energy
-39.7955
eV

Electronic Structure

Indirect band gap
0.4125
eV
Direct band gap
0.5229
eV
DOS at Fermi level
-0.0564
Total magnetisation
0.9768
μB

Additional Information

Prototype ID

AB2C9_496_spg38

Decomposition

HgS9 Tl2S5 HgS

Computed at

2025-05-21 11:37:12

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: agm101985666).

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 agm101985666
data_agm101985666
_cell_length_a     4.91958
_cell_length_b     8.93012
_cell_length_c     10.27744
_cell_angle_alpha  126.20081
_cell_angle_beta   90.47629
_cell_angle_gamma  89.62294
_cell_volume       364.33582
_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 0.15459 0.97146 0.89385 1.00000
  Hg1 Hg 0.94735 0.23077 0.63603 1.00000
  Hg2 Hg 0.95164 0.71576 0.21725 1.00000
  S1 S 0.64822 0.11117 0.77062 1.00000
  S2 S 0.90701 0.41491 0.17286 1.00000
  S3 S 0.80875 0.53043 0.69055 1.00000
  S4 S 0.56135 0.65909 0.88838 1.00000
  S5 S 0.78279 0.86025 0.08894 1.00000
  S6 S 0.48381 0.87855 0.56651 1.00000
  S7 S 0.16378 0.44726 0.34891 1.00000
  S8 S 0.29286 0.97670 0.44704 1.00000
  S9 S 0.29784 0.20367 0.27905 1.00000
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