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TaCu3(TeSe)2

Alexandria ALEX

Alex-ID: agm005262850 · Space group: Cmm2 (#35)

Alexandria Database API

Basic Information

Formula
TaCu3(TeSe)2
Alex-ID
agm005262850
Elements
4
Sites
8
Space group
Cmm2 (#35)
Crystal system
orthorhombic
Volume
201.96
ų
Cell a
5.8752
Å
Cell b
5.8752
Å
Cell c
5.8536
Å
α angle
90.00
°
β angle
90.00
°
γ angle
91.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaCu3(TeSe)2
Ta
1.00 · 12.5%
Cu
3.00 · 37.5%
Te
2.00 · 25.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-0.3673
eV/atom
Corrected total energy
-40.5352
eV
Raw total energy
-40.5352
eV

Electronic Structure

Indirect band gap
1.3711
eV
Direct band gap
1.6838
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D3_25_spg35

Decomposition

TaCu3TeSe3 TaCu3Te4

Computed at

2023-04-21 00:40:13.400353

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: agm005262850).

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 agm005262850
data_agm005262850
_cell_length_a     5.87519
_cell_length_b     5.87519
_cell_length_c     5.85365
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  91.80172
_cell_volume       201.95569
_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 0.00000 0.00000 0.00449 1.00000
  Cu1 Cu 0.50000 0.00000 0.00810 1.00000
  Cu2 Cu 0.00000 0.50000 0.00810 1.00000
  Cu3 Cu 0.00000 0.00000 0.49858 1.00000
  Te1 Te 0.73284 0.73284 0.74280 1.00000
  Te2 Te 0.26716 0.26716 0.74280 1.00000
  Se1 Se 0.23753 0.76247 0.24757 1.00000
  Se2 Se 0.76247 0.23753 0.24757 1.00000
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