Navigation

HEAS Data Platform · Materials Science Database

Cu3Te4

Alexandria ALEX

Alex-ID: agm005485509 · Space group: I4/mmm (#139)

Basic Information

Formula
Cu3Te4
Alex-ID
agm005485509
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
165.37
ų
Cell a
13.1117
Å
Cell b
13.1117
Å
Cell c
13.1117
Å
α angle
164.28
°
β angle
164.28
°
γ angle
22.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3Te4
Cu
3.00 · 42.9%
Te
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2010
eV/atom
Formation energy
0.1659
eV/atom
Corrected total energy
-23.8854
eV
Raw total energy
-23.8854
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8458
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_21_spg139

Decomposition

CuTe Te

Computed at

2023-03-19 10:57:57.824027

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: agm005485509).

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 agm005485509
data_agm005485509
_cell_length_a     13.11168
_cell_length_b     13.11168
_cell_length_c     13.11168
_cell_angle_alpha  164.28310
_cell_angle_beta   164.28310
_cell_angle_gamma  22.29788
_cell_volume       165.37278
_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 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.72135 0.72135 0.00000 1.00000
  Cu3 Cu 0.27865 0.27865 0.00000 1.00000
  Te1 Te 0.82234 0.82234 0.00000 1.00000
  Te2 Te 0.17766 0.17766 0.00000 1.00000
  Te3 Te 0.55459 0.55459 0.00000 1.00000
  Te4 Te 0.44541 0.44541 0.00000 1.00000
Get direct link