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Ti2HgCl8

Alexandria ALEX

Alex-ID: agm005962989 · Space group: C2/m (#12)

Basic Information

Formula
Ti2HgCl8
Alex-ID
agm005962989
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
460.59
ų
Cell a
7.5378
Å
Cell b
7.6215
Å
Cell c
10.0952
Å
α angle
110.68
°
β angle
90.00
°
γ angle
119.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2HgCl8
Ti
2.00 · 18.2%
Hg
1.00 · 9.1%
Cl
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0154
eV/atom
Formation energy
-1.8588
eV/atom
Corrected total energy
-46.6289
eV
Raw total energy
-46.6289
eV

Electronic Structure

Indirect band gap
1.9354
eV
Direct band gap
1.9677
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_608_spg12

Decomposition

TiCl4 Hg

Computed at

2023-09-26 05:53:49

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: agm005962989).

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 agm005962989
data_agm005962989
_cell_length_a     7.53777
_cell_length_b     7.62153
_cell_length_c     10.09521
_cell_angle_alpha  110.68428
_cell_angle_beta   89.99999
_cell_angle_gamma  119.63711
_cell_volume       460.58761
_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 0.22310 0.44620 0.69517 1.00000
  Ti2 Ti 0.77690 0.55380 0.30483 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.59658 0.66511 0.22828 1.00000
  Cl2 Cl 0.93147 0.33489 0.77172 1.00000
  Cl3 Cl 0.15409 0.30817 0.45789 1.00000
  Cl4 Cl 0.84591 0.69183 0.54211 1.00000
  Cl5 Cl 0.06853 0.66511 0.22828 1.00000
  Cl6 Cl 0.40342 0.33489 0.77172 1.00000
  Cl7 Cl 0.40328 0.80656 0.78122 1.00000
  Cl8 Cl 0.59672 0.19344 0.21878 1.00000
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