Navigation

HEAS Data Platform · Materials Science Database

Co3Cu3Te8

Alexandria ALEX

Alex-ID: agm009707476 · Space group: R-3m (#166)

Basic Information

Formula
Co3Cu3Te8
Alex-ID
agm009707476
Elements
3
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
319.49
ų
Cell a
7.7143
Å
Cell b
7.7143
Å
Cell c
7.7143
Å
α angle
59.31
°
β angle
59.31
°
γ angle
59.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co3Cu3Te8
Co
3.00 · 21.4%
Cu
3.00 · 21.4%
Te
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0309
eV/atom
Formation energy
-0.1063
eV/atom
Corrected total energy
-60.4725
eV
Raw total energy
-60.4725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
6.9824
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_4_spg166

Decomposition

CuTe Cu CoTe2

Computed at

2024-05-11 01:42:25.711357

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: agm009707476).

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 agm009707476
data_agm009707476
_cell_length_a     7.71432
_cell_length_b     7.71432
_cell_length_c     7.71432
_cell_angle_alpha  59.30526
_cell_angle_beta   59.30526
_cell_angle_gamma  59.30526
_cell_volume       319.48681
_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
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.00000 0.50000 1.00000
  Co3 Co 0.00000 0.50000 0.00000 1.00000
  Cu1 Cu 0.62593 0.62593 0.62593 1.00000
  Cu2 Cu 0.37407 0.37407 0.37407 1.00000
  Cu3 Cu 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.23692 0.23692 0.23692 1.00000
  Te2 Te 0.78538 0.24468 0.24468 1.00000
  Te3 Te 0.24468 0.24468 0.78538 1.00000
  Te4 Te 0.24468 0.78538 0.24468 1.00000
  Te5 Te 0.76308 0.76308 0.76308 1.00000
  Te6 Te 0.21462 0.75532 0.75532 1.00000
  Te7 Te 0.75532 0.75532 0.21462 1.00000
  Te8 Te 0.75532 0.21462 0.75532 1.00000
Get direct link