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Cu2SbTe4

Alexandria ALEX

Alex-ID: agm003458754 · Space group: C2 (#5)

Basic Information

Formula
Cu2SbTe4
Alex-ID
agm003458754
Elements
3
Sites
14
Space group
C2 (#5)
Crystal system
monoclinic
Volume
395.98
ų
Cell a
7.8109
Å
Cell b
7.8124
Å
Cell c
8.4130
Å
α angle
120.16
°
β angle
108.62
°
γ angle
96.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2SbTe4
Cu
4.00 · 28.6%
Sb
2.00 · 14.3%
Te
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1232
eV/atom
Formation energy
0.0539
eV/atom
Corrected total energy
-49.2631
eV
Raw total energy
-49.2631
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0442
eV
DOS at Fermi level
9.7341
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_906_spg74

Decomposition

Sb2Te3 Te CuTe

Computed at

2022-02-17 03:07:51.780907

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: agm003458754).

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 agm003458754
data_agm003458754
_cell_length_a     7.81091
_cell_length_b     7.81241
_cell_length_c     8.41296
_cell_angle_alpha  120.16268
_cell_angle_beta   108.62307
_cell_angle_gamma  96.65387
_cell_volume       395.98186
_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 0.62502 0.37569 0.75654 1.00000
  Cu2 Cu 0.61965 0.86841 0.24222 1.00000
  Cu3 Cu 0.66395 0.41569 0.32187 1.00000
  Cu4 Cu 0.09450 0.34338 0.68010 1.00000
  Sb1 Sb 0.16351 0.66371 0.49982 1.00000
  Sb2 Sb 0.10442 0.10441 0.99992 1.00000
  Te1 Te 0.89020 0.17255 0.25930 1.00000
  Te2 Te 0.38407 0.57609 0.26292 1.00000
  Te3 Te 0.91253 0.63031 0.74164 1.00000
  Te4 Te 0.80905 0.11353 0.66405 1.00000
  Te5 Te 0.44905 0.14408 0.33457 1.00000
  Te6 Te 0.31327 0.12180 0.73723 1.00000
  Te7 Te 0.42435 0.62440 0.82761 1.00000
  Te8 Te 0.79642 0.59595 0.17220 1.00000
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