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Cu4Te5

Alexandria ALEX

Alex-ID: agm005503891 · Space group: I4/mmm (#139)

Basic Information

Formula
Cu4Te5
Alex-ID
agm005503891
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
211.95
ų
Cell a
7.6117
Å
Cell b
7.6117
Å
Cell c
7.6117
Å
α angle
93.80
°
β angle
93.80
°
γ angle
150.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu4Te5
Cu
4.00 · 44.4%
Te
5.00 · 55.6%

Energy & Stability

Energy above hull
0.4888
eV/atom
Formation energy
0.4524
eV/atom
Corrected total energy
-28.2767
eV
Raw total energy
-28.2767
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0432
eV
DOS at Fermi level
4.3026
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_51_spg139

Decomposition

CuTe Te

Computed at

2023-03-19 12:57:00.010916

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: agm005503891).

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 agm005503891
data_agm005503891
_cell_length_a     7.61167
_cell_length_b     7.61167
_cell_length_c     7.61167
_cell_angle_alpha  93.79755
_cell_angle_beta   93.79755
_cell_angle_gamma  150.17374
_cell_volume       211.95337
_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 0.38434 0.00000 0.38434 1.00000
  Cu2 Cu 0.61566 0.00000 0.61566 1.00000
  Cu3 Cu 0.00000 0.61566 0.61566 1.00000
  Cu4 Cu 0.00000 0.38434 0.38434 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.32372 0.67628 0.00000 1.00000
  Te3 Te 0.67628 0.32372 0.00000 1.00000
  Te4 Te 0.67628 0.67628 0.35256 1.00000
  Te5 Te 0.32372 0.32372 0.64744 1.00000
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