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Ta(TiSe2)3

Alexandria ALEX

Alex-ID: agm003570697 · Space group: R-3 (#148)

Basic Information

Formula
Ta(TiSe2)3
Alex-ID
agm003570697
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
437.23
ų
Cell a
7.5968
Å
Cell b
7.5968
Å
Cell c
7.5968
Å
α angle
92.39
°
β angle
92.39
°
γ angle
92.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta(TiSe2)3
Ta
2.00 · 10.0%
Ti
6.00 · 30.0%
Se
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2619
eV/atom
Formation energy
-0.8388
eV/atom
Corrected total energy
-129.7377
eV
Raw total energy
-129.7377
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
14.3874
Total magnetisation
-0.0096
μB

Additional Information

Prototype ID

AB3C6_334_spg148

Decomposition

TaTi3Se8 Ti3Se4 Ta4TiSe8

Computed at

2022-04-02 15:34:28.613267

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: agm003570697).

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 agm003570697
data_agm003570697
_cell_length_a     7.59675
_cell_length_b     7.59675
_cell_length_c     7.59675
_cell_angle_alpha  92.39199
_cell_angle_beta   92.39199
_cell_angle_gamma  92.39199
_cell_volume       437.23489
_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 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.50000 0.50000 0.50000 1.00000
  Ti1 Ti 0.35073 0.97603 0.82943 1.00000
  Ti2 Ti 0.97603 0.82943 0.35073 1.00000
  Ti3 Ti 0.17057 0.64927 0.02397 1.00000
  Ti4 Ti 0.82943 0.35073 0.97603 1.00000
  Ti5 Ti 0.02397 0.17057 0.64927 1.00000
  Ti6 Ti 0.64927 0.02397 0.17057 1.00000
  Se1 Se 0.31594 0.94716 0.15422 1.00000
  Se2 Se 0.05284 0.84578 0.68406 1.00000
  Se3 Se 0.65423 0.79623 0.42087 1.00000
  Se4 Se 0.84578 0.68406 0.05284 1.00000
  Se5 Se 0.42087 0.65423 0.79623 1.00000
  Se6 Se 0.20377 0.57913 0.34577 1.00000
  Se7 Se 0.79623 0.42087 0.65423 1.00000
  Se8 Se 0.57913 0.34577 0.20377 1.00000
  Se9 Se 0.15422 0.31594 0.94716 1.00000
  Se10 Se 0.34577 0.20377 0.57913 1.00000
  Se11 Se 0.94716 0.15422 0.31594 1.00000
  Se12 Se 0.68406 0.05284 0.84578 1.00000
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