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TaCu3Te3S

Alexandria ALEX

Alex-ID: agm010877255 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
TaCu3Te3S
Alex-ID
agm010877255
Elements
4
Sites
8
Space group
R3m (#160)
Crystal system
trigonal
Volume
204.87
ų
Cell a
5.8977
Å
Cell b
5.8977
Å
Cell c
5.8977
Å
α angle
88.26
°
β angle
88.26
°
γ angle
88.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaCu3Te3S
Ta
1.00 · 12.5%
Cu
3.00 · 37.5%
Te
3.00 · 37.5%
S
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0028
eV/atom
Formation energy
-0.4148
eV/atom
Corrected total energy
-41.2035
eV
Raw total energy
-40.5400
eV

Electronic Structure

Indirect band gap
1.2455
eV
Direct band gap
1.7135
eV
DOS at Fermi level
-0.0004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D3_16_spg146

Decomposition

CuTe TaCu3Te4 Ta3(CuS3)2 Cu

Computed at

2024-04-11 00:33:38.530313

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: agm010877255).

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 agm010877255
data_agm010877255
_cell_length_a     5.89774
_cell_length_b     5.89774
_cell_length_c     5.89774
_cell_angle_alpha  88.26107
_cell_angle_beta   88.26107
_cell_angle_gamma  88.26107
_cell_volume       204.86501
_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
  Ta1 Ta 0.00121 0.00121 0.00121 1.00000
  Cu1 Cu 0.00873 0.49327 0.00873 1.00000
  Cu2 Cu 0.00873 0.00873 0.49327 1.00000
  Cu3 Cu 0.49327 0.00873 0.00873 1.00000
  Te1 Te 0.74236 0.27346 0.74236 1.00000
  Te2 Te 0.27346 0.74236 0.74236 1.00000
  Te3 Te 0.74236 0.74236 0.27346 1.00000
  S1 S 0.22159 0.22159 0.22159 1.00000
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