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Ti(Te3Mo)2

Alexandria ALEX

Alex-ID: agm005755630 · Space group: C2/m (#12)

Basic Information

Formula
Ti(Te3Mo)2
Alex-ID
agm005755630
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
258.29
ų
Cell a
3.5873
Å
Cell b
8.1719
Å
Cell c
10.3911
Å
α angle
118.85
°
β angle
90.00
°
γ angle
102.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti(Te3Mo)2
Ti
1.00 · 11.1%
Te
6.00 · 66.7%
Mo
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0676
eV/atom
Formation energy
-0.3516
eV/atom
Corrected total energy
-51.5716
eV
Raw total energy
-51.5716
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0295
eV
DOS at Fermi level
3.7248
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_1056_spg71

Decomposition

TiTe2 Te2Mo

Computed at

2023-07-09 19:43:24.930241

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: agm005755630).

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 agm005755630
data_agm005755630
_cell_length_a     3.58726
_cell_length_b     8.17188
_cell_length_c     10.39115
_cell_angle_alpha  118.85060
_cell_angle_beta   89.99925
_cell_angle_gamma  102.67909
_cell_volume       258.29191
_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 0.00001 0.99999 0.49999 1.00000
  Te1 Te 0.31834 0.63671 0.87682 1.00000
  Te2 Te 0.68163 0.36331 0.12318 1.00000
  Te3 Te 0.96641 0.93286 0.21190 1.00000
  Te4 Te 0.64520 0.29040 0.56100 1.00000
  Te5 Te 0.03357 0.06716 0.78810 1.00000
  Te6 Te 0.35480 0.70960 0.43900 1.00000
  Mo1 Mo 0.68658 0.37319 0.86840 1.00000
  Mo2 Mo 0.31340 0.62684 0.13160 1.00000
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