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Cu4Te3

Alexandria ALEX

Alex-ID: agm005488170 · Space group: P6/mmm (#191)

Basic Information

Formula
Cu4Te3
Alex-ID
agm005488170
Elements
2
Sites
7
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
154.95
ų
Cell a
6.3730
Å
Cell b
6.3730
Å
Cell c
4.4053
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu4Te3
Cu
4.00 · 57.1%
Te
3.00 · 42.9%

Energy & Stability

Energy above hull
0.6788
eV/atom
Formation energy
0.6437
eV/atom
Corrected total energy
-21.5592
eV
Raw total energy
-21.5592
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0272
eV
DOS at Fermi level
1.4916
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_113_spg191

Decomposition

CuTe Cu

Computed at

2023-03-17 23:01:29.136073

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: agm005488170).

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 agm005488170
data_agm005488170
_cell_length_a     6.37299
_cell_length_b     6.37299
_cell_length_c     4.40534
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       154.95152
_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 0.25041 1.00000
  Cu2 Cu 0.00000 0.00000 0.74959 1.00000
  Cu3 Cu 0.66667 0.33333 0.50000 1.00000
  Cu4 Cu 0.33333 0.66667 0.50000 1.00000
  Te1 Te 0.00000 0.50000 0.00000 1.00000
  Te2 Te 0.50000 0.50000 0.00000 1.00000
  Te3 Te 0.50000 0.00000 0.00000 1.00000
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