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Cs2TiTe6

Alexandria ALEX

Alex-ID: agm005709073 · Space group: C2/m (#12)

Basic Information

Formula
Cs2TiTe6
Alex-ID
agm005709073
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
385.57
ų
Cell a
4.9979
Å
Cell b
9.7433
Å
Cell c
9.3242
Å
α angle
121.50
°
β angle
85.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2TiTe6
Cs
2.00 · 22.2%
Ti
1.00 · 11.1%
Te
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1487
eV/atom
Formation energy
-0.5442
eV/atom
Corrected total energy
-33.3560
eV
Raw total energy
-33.3560
eV

Electronic Structure

Indirect band gap
0.3242
eV
Direct band gap
0.4782
eV
DOS at Fermi level
0.5780
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2292_spg12

Decomposition

Cs2Te3 Cs2Te5 Cs3Ti3Te11

Computed at

2023-07-09 20:02:10.456695

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: agm005709073).

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 agm005709073
data_agm005709073
_cell_length_a     4.99788
_cell_length_b     9.74329
_cell_length_c     9.32422
_cell_angle_alpha  121.49816
_cell_angle_beta   85.58493
_cell_angle_gamma  89.99999
_cell_volume       385.56848
_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
  Cs1 Cs 0.47891 0.29795 0.59589 1.00000
  Cs2 Cs 0.52109 0.70205 0.40411 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.95085 0.06232 0.73829 1.00000
  Te2 Te 0.04915 0.32402 0.26171 1.00000
  Te3 Te 0.04915 0.93768 0.26171 1.00000
  Te4 Te 0.50000 0.17259 1.00000 1.00000
  Te5 Te 0.95085 0.67598 0.73829 1.00000
  Te6 Te 0.50000 0.82741 0.00000 1.00000
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