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InGa(CuTe2)2

Alexandria ALEX

Alex-ID: agm005282452 · Space group: I-4 (#82)

Basic Information

Formula
InGa(CuTe2)2
Alex-ID
agm005282452
Elements
4
Sites
8
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
237.71
ų
Cell a
7.5922
Å
Cell b
7.5922
Å
Cell c
7.5922
Å
α angle
131.88
°
β angle
131.88
°
γ angle
70.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InGa(CuTe2)2
In
1.00 · 12.5%
Ga
1.00 · 12.5%
Cu
2.00 · 25.0%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
-0.2558
eV/atom
Corrected total energy
-28.7321
eV
Raw total energy
-28.7321
eV

Electronic Structure

Indirect band gap
0.0945
eV
Direct band gap
0.0945
eV
DOS at Fermi level
0.4246
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_36_spg42

Decomposition

InCuTe2 GaCuTe2

Computed at

2023-04-21 00:44:41.163067

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: agm005282452).

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 agm005282452
data_agm005282452
_cell_length_a     7.59222
_cell_length_b     7.59222
_cell_length_c     7.59222
_cell_angle_alpha  131.88258
_cell_angle_beta   131.88258
_cell_angle_gamma  70.41455
_cell_volume       237.71151
_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
  In1 In 0.50000 0.50000 0.00000 1.00000
  Ga1 Ga 0.75000 0.25000 0.50000 1.00000
  Cu1 Cu 0.25000 0.75000 0.50000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.63207 0.64412 0.53577 1.00000
  Te2 Te 0.10836 0.09630 0.46423 1.00000
  Te3 Te 0.90370 0.36793 0.01206 1.00000
  Te4 Te 0.35588 0.89164 0.98794 1.00000
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