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TiCu3Te3Se

Alexandria ALEX

Alex-ID: agm010865997 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
TiCu3Te3Se
Alex-ID
agm010865997
Elements
4
Sites
8
Space group
R3m (#160)
Crystal system
trigonal
Volume
205.07
ų
Cell a
5.8970
Å
Cell b
5.8970
Å
Cell c
5.8970
Å
α angle
89.81
°
β angle
89.81
°
γ angle
89.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiCu3Te3Se
Ti
1.00 · 12.5%
Cu
3.00 · 37.5%
Te
3.00 · 37.5%
Se
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0079
eV/atom
Formation energy
-0.3651
eV/atom
Corrected total energy
-36.2108
eV
Raw total energy
-36.2108
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3764
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D3_16_spg146

Decomposition

TiCu3Te4 CuTe TiSe2 Cu

Computed at

2024-04-11 00:56:49.877908

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: agm010865997).

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 agm010865997
data_agm010865997
_cell_length_a     5.89705
_cell_length_b     5.89705
_cell_length_c     5.89705
_cell_angle_alpha  89.81461
_cell_angle_beta   89.81461
_cell_angle_gamma  89.81461
_cell_volume       205.06746
_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 0.99978 0.99978 0.99978 1.00000
  Cu1 Cu 0.00679 0.00679 0.49704 1.00000
  Cu2 Cu 0.49704 0.00679 0.00679 1.00000
  Cu3 Cu 0.00679 0.49704 0.00679 1.00000
  Te1 Te 0.74146 0.74146 0.26369 1.00000
  Te2 Te 0.74146 0.26369 0.74146 1.00000
  Te3 Te 0.26369 0.74146 0.74146 1.00000
  Se1 Se 0.23678 0.23678 0.23678 1.00000
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