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Ti3(HgSe3)2

Alexandria ALEX

Alex-ID: agm034529307 · Space group: C2/m (#12)

Basic Information

Formula
Ti3(HgSe3)2
Alex-ID
agm034529307
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
301.78
ų
Cell a
6.1149
Å
Cell b
6.1149
Å
Cell c
9.5323
Å
α angle
83.98
°
β angle
96.02
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3(HgSe3)2
Ti
3.00 · 27.3%
Hg
2.00 · 18.2%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0198
eV/atom
Formation energy
-0.8910
eV/atom
Corrected total energy
-55.1513
eV
Raw total energy
-55.1513
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
1.6913
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_72_spg155

Decomposition

TiSe2 Hg

Computed at

2024-12-24 00:14:03

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: agm034529307).

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 agm034529307
data_agm034529307
_cell_length_a     6.11493
_cell_length_b     6.11493
_cell_length_c     9.53226
_cell_angle_alpha  83.97776
_cell_angle_beta   96.02224
_cell_angle_gamma  59.99187
_cell_volume       301.78268
_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 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.33336 0.33336 0.00000 1.00000
  Ti3 Ti 0.66664 0.66664 0.00000 1.00000
  Hg1 Hg 0.83401 0.83401 0.50000 1.00000
  Hg2 Hg 0.16599 0.16599 0.50000 1.00000
  Se1 Se 0.27852 0.72148 0.83285 1.00000
  Se2 Se 0.61213 0.05435 0.83312 1.00000
  Se3 Se 0.72148 0.27852 0.16715 1.00000
  Se4 Se 0.94565 0.38787 0.83312 1.00000
  Se5 Se 0.38787 0.94565 0.16688 1.00000
  Se6 Se 0.05435 0.61213 0.16688 1.00000
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