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TlHgBiS3

Alexandria ALEX

Alex-ID: agm005035403 · Space group: P2_1/m (#11)

Basic Information

Formula
TlHgBiS3
Alex-ID
agm005035403
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
363.41
ų
Cell a
4.1657
Å
Cell b
9.0732
Å
Cell c
9.7063
Å
α angle
97.86
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlHgBiS3
Tl
2.00 · 16.7%
Hg
2.00 · 16.7%
Bi
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0612
eV/atom
Formation energy
-0.5842
eV/atom
Corrected total energy
-44.9908
eV
Raw total energy
-41.0101
eV

Electronic Structure

Indirect band gap
1.4168
eV
Direct band gap
1.4655
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_375_spg11

Decomposition

HgS TlBiS2

Computed at

2022-07-10 00:33:35.166395

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: agm005035403).

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 agm005035403
data_agm005035403
_cell_length_a     4.16570
_cell_length_b     9.07324
_cell_length_c     9.70631
_cell_angle_alpha  97.86215
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       363.41493
_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 0.25000 0.16305 0.21238 1.00000
  Tl2 Tl 0.75000 0.83695 0.78762 1.00000
  Hg1 Hg 0.25000 0.12080 0.60304 1.00000
  Hg2 Hg 0.75000 0.87920 0.39696 1.00000
  Bi1 Bi 0.25000 0.64391 0.13444 1.00000
  Bi2 Bi 0.75000 0.35609 0.86556 1.00000
  S1 S 0.75000 0.85034 0.12880 1.00000
  S2 S 0.25000 0.14966 0.87120 1.00000
  S3 S 0.25000 0.80623 0.52524 1.00000
  S4 S 0.75000 0.19377 0.47476 1.00000
  S5 S 0.75000 0.41524 0.13336 1.00000
  S6 S 0.25000 0.58476 0.86664 1.00000
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