Navigation

HEAS Data Platform · Materials Science Database

Cu2Te3

Alexandria ALEX

Alex-ID: agm005505699 · Space group: Fdd2 (#43)

Basic Information

Formula
Cu2Te3
Alex-ID
agm005505699
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
274.74
ų
Cell a
8.8952
Å
Cell b
8.0500
Å
Cell c
6.3925
Å
α angle
75.06
°
β angle
60.97
°
γ angle
43.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2Te3
Cu
4.00 · 40.0%
Te
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1193
eV/atom
Formation energy
0.0865
eV/atom
Corrected total energy
-34.6248
eV
Raw total energy
-34.6248
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0210
eV
DOS at Fermi level
4.6250
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_527_spg43

Decomposition

CuTe Te

Computed at

2023-03-20 05:54:40.235383

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: agm005505699).

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 agm005505699
data_agm005505699
_cell_length_a     8.89523
_cell_length_b     8.04996
_cell_length_c     6.39251
_cell_angle_alpha  75.05560
_cell_angle_beta   60.96997
_cell_angle_gamma  43.97444
_cell_volume       274.73508
_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 0.38988 0.48919 0.35605 1.00000
  Cu2 Cu 0.76488 0.35605 0.48919 1.00000
  Cu3 Cu 0.76081 0.86012 0.48512 1.00000
  Cu4 Cu 0.89395 0.48512 0.86012 1.00000
  Te1 Te 0.32771 0.28622 0.72758 1.00000
  Te2 Te 0.65849 0.72758 0.28622 1.00000
  Te3 Te 0.96378 0.92229 0.59151 1.00000
  Te4 Te 0.52242 0.59151 0.92229 1.00000
  Te5 Te 0.85904 0.14096 0.14096 1.00000
  Te6 Te 0.10904 0.39096 0.39096 1.00000
Get direct link