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Ga2Cu2TeSe3

Alexandria ALEX

Alex-ID: agm019800563 · Space group: C2 (#5)

Basic Information

Formula
Ga2Cu2TeSe3
Alex-ID
agm019800563
Elements
4
Sites
8
Space group
C2 (#5)
Crystal system
monoclinic
Volume
191.77
ų
Cell a
7.0257
Å
Cell b
7.0257
Å
Cell c
5.7898
Å
α angle
66.09
°
β angle
113.91
°
γ angle
131.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2Cu2TeSe3
Ga
2.00 · 25.0%
Cu
2.00 · 25.0%
Te
1.00 · 12.5%
Se
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0119
eV/atom
Formation energy
-0.4033
eV/atom
Corrected total energy
-31.2183
eV
Raw total energy
-31.2183
eV

Electronic Structure

Indirect band gap
0.0564
eV
Direct band gap
0.0564
eV
DOS at Fermi level
0.4148
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D3_37_spg5

Decomposition

GaCuSe2 GaCuTe2

Computed at

2025-07-01 18:35:03

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: agm019800563).

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 agm019800563
data_agm019800563
_cell_length_a     7.02566
_cell_length_b     7.02566
_cell_length_c     5.78983
_cell_angle_alpha  66.09011
_cell_angle_beta   113.90989
_cell_angle_gamma  131.48516
_cell_volume       191.77181
_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
  Ga1 Ga 0.25816 0.51443 0.61230 1.00000
  Ga2 Ga 0.51443 0.25816 0.38770 1.00000
  Cu1 Cu 0.73156 0.99414 0.13040 1.00000
  Cu2 Cu 0.99414 0.73156 0.86960 1.00000
  Te1 Te 0.11198 0.11198 0.00000 1.00000
  Se1 Se 0.63528 0.63528 0.50000 1.00000
  Se2 Se 0.87709 0.37628 0.24651 1.00000
  Se3 Se 0.37628 0.87709 0.75349 1.00000
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