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TiCu3Te3S

Alexandria ALEX

Alex-ID: agm010873064 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
TiCu3Te3S
Alex-ID
agm010873064
Elements
4
Sites
8
Space group
R3m (#160)
Crystal system
trigonal
Volume
200.34
ų
Cell a
5.8517
Å
Cell b
5.8517
Å
Cell c
5.8517
Å
α angle
89.34
°
β angle
89.34
°
γ angle
89.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiCu3Te3S
Ti
1.00 · 12.5%
Cu
3.00 · 37.5%
Te
3.00 · 37.5%
S
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0310
eV/atom
Formation energy
-0.4734
eV/atom
Corrected total energy
-37.7146
eV
Raw total energy
-37.0511
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0090
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D3_16_spg146

Decomposition

CuTe TiCu3Te4 Ti3S4 Cu

Computed at

2024-04-11 00:36:49.531041

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: agm010873064).

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 agm010873064
data_agm010873064
_cell_length_a     5.85170
_cell_length_b     5.85170
_cell_length_c     5.85170
_cell_angle_alpha  89.34401
_cell_angle_beta   89.34401
_cell_angle_gamma  89.34401
_cell_volume       200.33753
_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 0.00249 0.00249 0.00249 1.00000
  Cu1 Cu 0.98675 0.98675 0.50798 1.00000
  Cu2 Cu 0.98675 0.50798 0.98675 1.00000
  Cu3 Cu 0.50798 0.98675 0.98675 1.00000
  Te1 Te 0.25945 0.25945 0.73062 1.00000
  Te2 Te 0.73062 0.25945 0.25945 1.00000
  Te3 Te 0.25945 0.73062 0.25945 1.00000
  S1 S 0.77981 0.77981 0.77981 1.00000
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