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Ti5HgS8

Alexandria ALEX

Alex-ID: agm006114566 · Space group: C2/m (#12)

Basic Information

Formula
Ti5HgS8
Alex-ID
agm006114566
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
266.65
ų
Cell a
3.3975
Å
Cell b
9.0542
Å
Cell c
9.1218
Å
α angle
104.45
°
β angle
100.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5HgS8
Ti
5.00 · 35.7%
Hg
1.00 · 7.1%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0281
eV/atom
Formation energy
-1.6448
eV/atom
Corrected total energy
-95.8819
eV
Raw total energy
-90.5742
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0599
eV
DOS at Fermi level
10.1278
Total magnetisation
0.0217
μB

Additional Information

Prototype ID

AB5C8_3_spg8

Decomposition

Ti7S12 Ti3S4 Hg

Computed at

2023-08-11 08:15:44.702956

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: agm006114566).

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 agm006114566
data_agm006114566
_cell_length_a     3.39752
_cell_length_b     9.05424
_cell_length_c     9.12178
_cell_angle_alpha  104.45145
_cell_angle_beta   100.73294
_cell_angle_gamma  90.00000
_cell_volume       266.65338
_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
  Ti1 Ti 0.29187 0.65047 0.58374 1.00000
  Ti2 Ti 0.70812 0.34958 0.41623 1.00000
  Ti3 Ti 0.33694 0.00384 0.67389 1.00000
  Ti4 Ti 0.66311 0.99622 0.32622 1.00000
  Ti5 Ti 0.00002 0.00001 0.00004 1.00000
  Hg1 Hg 0.49982 0.49966 0.99965 1.00000
  S1 S 0.24483 0.17155 0.48966 1.00000
  S2 S 0.75522 0.82854 0.51044 1.00000
  S3 S 0.16368 0.49434 0.32735 1.00000
  S4 S 0.83630 0.50571 0.67261 1.00000
  S5 S 0.08935 0.83641 0.17871 1.00000
  S6 S 0.91071 0.16365 0.82142 1.00000
  S7 S 0.42334 0.83431 0.84669 1.00000
  S8 S 0.57669 0.16572 0.15338 1.00000
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