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Ta2TiTe6

Alexandria ALEX

Alex-ID: agm005755598 · Space group: C2/m (#12)

Basic Information

Formula
Ta2TiTe6
Alex-ID
agm005755598
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
260.30
ų
Cell a
3.6988
Å
Cell b
8.4479
Å
Cell c
9.2319
Å
α angle
112.43
°
β angle
101.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2TiTe6
Ta
2.00 · 22.2%
Ti
1.00 · 11.1%
Te
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0263
eV/atom
Formation energy
-0.4482
eV/atom
Corrected total energy
-54.4843
eV
Raw total energy
-54.4843
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
5.9552
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1810_spg12

Decomposition

TiTe2 TaTe2

Computed at

2023-07-09 20:10:35.950420

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: agm005755598).

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 agm005755598
data_agm005755598
_cell_length_a     3.69876
_cell_length_b     8.44792
_cell_length_c     9.23186
_cell_angle_alpha  112.43492
_cell_angle_beta   101.55602
_cell_angle_gamma  90.00000
_cell_volume       260.29615
_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 0.82869 0.65673 0.65738 1.00000
  Ta2 Ta 0.17131 0.34327 0.34262 1.00000
  Ti1 Ti 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.33478 0.91289 0.66957 1.00000
  Te2 Te 0.00218 0.24574 0.00436 1.00000
  Te3 Te 0.66426 0.58670 0.32852 1.00000
  Te4 Te 0.99782 0.75426 0.99564 1.00000
  Te5 Te 0.66522 0.08711 0.33043 1.00000
  Te6 Te 0.33574 0.41330 0.67148 1.00000
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