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TaIn(CuSe2)2

Alexandria ALEX

Alex-ID: agm005228336 · Space group: P-42c (#112)

Alexandria Database API

Basic Information

Formula
TaIn(CuSe2)2
Alex-ID
agm005228336
Elements
4
Sites
16
Space group
P-42c (#112)
Crystal system
tetragonal
Volume
416.84
ų
Cell a
5.8336
Å
Cell b
5.8336
Å
Cell c
12.2488
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaIn(CuSe2)2
Ta
2.00 · 12.5%
In
2.00 · 12.5%
Cu
4.00 · 25.0%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2678
eV/atom
Formation energy
-0.2608
eV/atom
Corrected total energy
-77.9827
eV
Raw total energy
-77.9827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2730
eV
DOS at Fermi level
4.2078
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D4_322_spg112

Decomposition

Ta3InSe6 TaCu3Se4 InSe Cu

Computed at

2023-05-07 02:12:42.817121

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: agm005228336).

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 agm005228336
data_agm005228336
_cell_length_a     5.83360
_cell_length_b     5.83360
_cell_length_c     12.24880
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       416.83786
_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 0.00000 1.00000
  Ta2 Ta 0.00000 0.00000 0.50000 1.00000
  In1 In 0.50000 0.00000 0.25000 1.00000
  In2 In 0.00000 0.50000 0.75000 1.00000
  Cu1 Cu 0.00000 0.50000 0.25000 1.00000
  Cu2 Cu 0.50000 0.00000 0.75000 1.00000
  Cu3 Cu 0.50000 0.50000 0.00000 1.00000
  Cu4 Cu 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.21040 0.28312 0.10931 1.00000
  Se2 Se 0.78960 0.71688 0.10931 1.00000
  Se3 Se 0.28312 0.78960 0.89069 1.00000
  Se4 Se 0.78960 0.28312 0.39069 1.00000
  Se5 Se 0.71688 0.21040 0.89069 1.00000
  Se6 Se 0.21040 0.71688 0.39069 1.00000
  Se7 Se 0.71688 0.78960 0.60931 1.00000
  Se8 Se 0.28312 0.21040 0.60931 1.00000
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