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Ta2Ti(HgSe3)2

Alexandria ALEX

Alex-ID: agm004580244 · Space group: C2/m (#12)

Basic Information

Formula
Ta2Ti(HgSe3)2
Alex-ID
agm004580244
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
303.25
ų
Cell a
6.0749
Å
Cell b
6.0749
Å
Cell c
9.7317
Å
α angle
96.39
°
β angle
96.39
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Ti(HgSe3)2
Ta
2.00 · 18.2%
Ti
1.00 · 9.1%
Hg
2.00 · 18.2%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0319
eV/atom
Formation energy
-0.7187
eV/atom
Corrected total energy
-61.1715
eV
Raw total energy
-61.1715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
5.1676
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_419_spg12

Decomposition

TaTi3Se8 TaSe2 Hg

Computed at

2022-06-25 03:59:10.224541

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: agm004580244).

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 agm004580244
data_agm004580244
_cell_length_a     6.07491
_cell_length_b     6.07491
_cell_length_c     9.73174
_cell_angle_alpha  96.39288
_cell_angle_beta   96.39288
_cell_angle_gamma  119.98979
_cell_volume       303.25256
_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
  Ta1 Ta 0.33321 0.66679 0.50000 1.00000
  Ta2 Ta 0.66679 0.33321 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.83086 0.16914 0.00000 1.00000
  Hg2 Hg 0.16914 0.83086 0.00000 1.00000
  Se1 Se 0.73140 0.73140 0.67135 1.00000
  Se2 Se 0.06078 0.39139 0.67153 1.00000
  Se3 Se 0.26860 0.26860 0.32865 1.00000
  Se4 Se 0.39139 0.06078 0.67153 1.00000
  Se5 Se 0.93922 0.60861 0.32847 1.00000
  Se6 Se 0.60861 0.93922 0.32847 1.00000
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