Navigation

HEAS Data Platform · Materials Science Database

Ti2Te6Ir

Alexandria ALEX

Alex-ID: agm005755572 · Space group: C2/m (#12)

Basic Information

Formula
Ti2Te6Ir
Alex-ID
agm005755572
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
257.69
ų
Cell a
3.8010
Å
Cell b
8.4530
Å
Cell c
9.0653
Å
α angle
114.60
°
β angle
102.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Te6Ir
Ti
2.00 · 22.2%
Te
6.00 · 66.7%
Ir
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0279
eV/atom
Formation energy
-0.5342
eV/atom
Corrected total energy
-48.3084
eV
Raw total energy
-48.3084
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8375
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2855_spg12

Decomposition

TiTe2 Te2Ir

Computed at

2023-07-09 19:40:40.952744

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: agm005755572).

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 agm005755572
data_agm005755572
_cell_length_a     3.80104
_cell_length_b     8.45304
_cell_length_c     9.06535
_cell_angle_alpha  114.60327
_cell_angle_beta   102.10166
_cell_angle_gamma  90.00000
_cell_volume       257.69275
_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 0.84738 0.69579 0.69476 1.00000
  Ti2 Ti 0.15262 0.30421 0.30524 1.00000
  Te1 Te 0.33171 0.91360 0.66342 1.00000
  Te2 Te 0.99052 0.22002 0.98103 1.00000
  Te3 Te 0.66755 0.55896 0.33510 1.00000
  Te4 Te 0.00948 0.77998 0.01897 1.00000
  Te5 Te 0.66829 0.08640 0.33658 1.00000
  Te6 Te 0.33245 0.44104 0.66490 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
Get direct link