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Cu3Te

Alexandria ALEX

Alex-ID: agm005489211 · Space group: I4/mmm (#139)

Basic Information

Formula
Cu3Te
Alex-ID
agm005489211
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
124.36
ų
Cell a
8.4016
Å
Cell b
8.4016
Å
Cell c
8.4016
Å
α angle
152.72
°
β angle
152.72
°
γ angle
38.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3Te
Cu
6.00 · 75.0%
Te
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2313
eV/atom
Formation energy
0.2108
eV/atom
Corrected total energy
-29.5565
eV
Raw total energy
-29.5565
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3585
eV
DOS at Fermi level
2.2163
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

CuTe Cu

Computed at

2023-03-18 20:17:17.346601

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: agm005489211).

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 agm005489211
data_agm005489211
_cell_length_a     8.40164
_cell_length_b     8.40164
_cell_length_c     8.40164
_cell_angle_alpha  152.72135
_cell_angle_beta   152.72135
_cell_angle_gamma  38.96082
_cell_volume       124.35778
_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 0.50000 0.00000 0.50000 1.00000
  Cu2 Cu 0.00000 0.50000 0.50000 1.00000
  Cu3 Cu 0.75000 0.25000 0.50000 1.00000
  Cu4 Cu 0.25000 0.75000 0.50000 1.00000
  Cu5 Cu 0.11233 0.11233 0.00000 1.00000
  Cu6 Cu 0.88767 0.88767 0.00000 1.00000
  Te1 Te 0.37040 0.37040 0.00000 1.00000
  Te2 Te 0.62960 0.62960 0.00000 1.00000
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