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Tl4Hg3S2

Alexandria ALEX

Alex-ID: agm005672228 · Space group: C2/m (#12)

Basic Information

Formula
Tl4Hg3S2
Alex-ID
agm005672228
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
295.03
ų
Cell a
4.0878
Å
Cell b
7.6570
Å
Cell c
10.0032
Å
α angle
101.67
°
β angle
90.00
°
γ angle
105.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl4Hg3S2
Tl
4.00 · 44.4%
Hg
3.00 · 33.3%
S
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0661
eV/atom
Formation energy
-0.3101
eV/atom
Corrected total energy
-21.5936
eV
Raw total energy
-20.2666
eV

Electronic Structure

Indirect band gap
0.2474
eV
Direct band gap
0.6308
eV
DOS at Fermi level
0.0476
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_478_spg12

Decomposition

Tl2S Hg

Computed at

2023-06-29 01:29:40.379958

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: agm005672228).

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 agm005672228
data_agm005672228
_cell_length_a     4.08780
_cell_length_b     7.65704
_cell_length_c     10.00319
_cell_angle_alpha  101.66619
_cell_angle_beta   90.00006
_cell_angle_gamma  105.48168
_cell_volume       295.02678
_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 0.68538 0.37077 0.12702 1.00000
  Tl2 Tl 0.04647 0.09293 0.69468 1.00000
  Tl3 Tl 0.95353 0.90707 0.30532 1.00000
  Tl4 Tl 0.31462 0.62923 0.87298 1.00000
  Hg1 Hg 0.33975 0.67949 0.53691 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
  Hg3 Hg 0.66025 0.32051 0.46309 1.00000
  S1 S 0.33125 0.66251 0.17562 1.00000
  S2 S 0.66875 0.33749 0.82438 1.00000
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