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Cu8Te6Pb

Alexandria ALEX

Alex-ID: agm072946532 · Space group: R-3 (#148)

Basic Information

Formula
Cu8Te6Pb
Alex-ID
agm072946532
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
335.79
ų
Cell a
7.0377
Å
Cell b
7.0306
Å
Cell c
7.0327
Å
α angle
81.56
°
β angle
98.02
°
γ angle
81.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu8Te6Pb
Cu
8.00 · 53.3%
Te
6.00 · 40.0%
Pb
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0874
eV/atom
Formation energy
0.0057
eV/atom
Corrected total energy
-55.7518
eV
Raw total energy
-55.7518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
6.5486
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_104_spg148

Decomposition

CuTe TePb Cu

Computed at

2024-10-06 01:48:16.363040

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: agm072946532).

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 agm072946532
data_agm072946532
_cell_length_a     7.03767
_cell_length_b     7.03061
_cell_length_c     7.03273
_cell_angle_alpha  81.55644
_cell_angle_beta   98.01889
_cell_angle_gamma  81.52017
_cell_volume       335.78858
_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 0.71713 0.28154 0.71657 1.00000
  Cu2 Cu 0.28287 0.71846 0.28343 1.00000
  Cu3 Cu 0.50061 0.59434 0.80835 1.00000
  Cu4 Cu 0.80675 0.49860 0.40565 1.00000
  Cu5 Cu 0.40582 0.19248 0.50060 1.00000
  Cu6 Cu 0.49939 0.40566 0.19165 1.00000
  Cu7 Cu 0.19325 0.50140 0.59435 1.00000
  Cu8 Cu 0.59418 0.80752 0.49940 1.00000
  Te1 Te 0.75653 0.12156 0.41083 1.00000
  Te2 Te 0.41204 0.24347 0.87768 1.00000
  Te3 Te 0.87727 0.58612 0.75615 1.00000
  Te4 Te 0.24347 0.87844 0.58917 1.00000
  Te5 Te 0.58796 0.75653 0.12232 1.00000
  Te6 Te 0.12273 0.41388 0.24385 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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