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Cu2Ge3Te4

Alexandria ALEX

Alex-ID: agm005687858 · Space group: C2/m (#12)

Basic Information

Formula
Cu2Ge3Te4
Alex-ID
agm005687858
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
227.56
ų
Cell a
4.2823
Å
Cell b
7.3049
Å
Cell c
7.9656
Å
α angle
92.27
°
β angle
74.41
°
γ angle
72.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2Ge3Te4
Cu
2.00 · 22.2%
Ge
3.00 · 33.3%
Te
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0953
eV/atom
Formation energy
0.0126
eV/atom
Corrected total energy
-34.6252
eV
Raw total energy
-34.6252
eV

Electronic Structure

Indirect band gap
0.3869
eV
Direct band gap
0.6779
eV
DOS at Fermi level
-0.0618
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_532_spg12

Decomposition

Cu3GeTe4 GeTe Cu

Computed at

2023-06-26 22:57:03.042055

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: agm005687858).

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 agm005687858
data_agm005687858
_cell_length_a     4.28233
_cell_length_b     7.30486
_cell_length_c     7.96559
_cell_angle_alpha  92.26983
_cell_angle_beta   74.40702
_cell_angle_gamma  72.95547
_cell_volume       227.56086
_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
  Cu1 Cu 0.71053 0.98529 0.59366 1.00000
  Cu2 Cu 0.28947 0.01471 0.40634 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.14587 0.48012 0.22813 1.00000
  Ge3 Ge 0.85413 0.51988 0.77187 1.00000
  Te1 Te 0.70957 0.22439 0.35647 1.00000
  Te2 Te 0.29043 0.77561 0.64353 1.00000
  Te3 Te 0.42181 0.26315 0.89323 1.00000
  Te4 Te 0.57819 0.73685 0.10677 1.00000
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