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InGaCu2(TeSe)2

Alexandria ALEX

Alex-ID: agm005244615 · Space group: C2 (#5)

Basic Information

Formula
InGaCu2(TeSe)2
Alex-ID
agm005244615
Elements
5
Sites
8
Space group
C2 (#5)
Crystal system
monoclinic
Volume
214.54
ų
Cell a
5.9907
Å
Cell b
5.9813
Å
Cell c
7.3299
Å
α angle
65.97
°
β angle
65.94
°
γ angle
90.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InGaCu2(TeSe)2
In
1.00 · 12.5%
Ga
1.00 · 12.5%
Cu
2.00 · 25.0%
Te
2.00 · 25.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0300
eV/atom
Formation energy
-0.3272
eV/atom
Corrected total energy
-30.0012
eV
Raw total energy
-30.0012
eV

Electronic Structure

Indirect band gap
0.0270
eV
Direct band gap
0.0270
eV
DOS at Fermi level
0.7166
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2E2_2_spg5

Decomposition

InCuTe2 GaCuSe2

Computed at

2024-10-04 08:29:18

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: agm005244615).

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 agm005244615
data_agm005244615
_cell_length_a     5.99067
_cell_length_b     5.98134
_cell_length_c     7.32988
_cell_angle_alpha  65.97349
_cell_angle_beta   65.93887
_cell_angle_gamma  90.13219
_cell_volume       214.53901
_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 0.50682 0.50665 0.98677 1.00000
  Ga1 Ga 0.24360 0.74338 0.51289 1.00000
  Cu1 Cu 0.73796 0.23819 0.52240 1.00000
  Cu2 Cu 0.01298 0.01313 0.97508 1.00000
  Te1 Te 0.09184 0.10718 0.26130 1.00000
  Te2 Te 0.64741 0.63205 0.26101 1.00000
  Se1 Se 0.36596 0.89435 0.74045 1.00000
  Se2 Se 0.89344 0.36508 0.74011 1.00000
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