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Sb2Te5Pb2

Alexandria ALEX

Alex-ID: agm005567962 · Space group: P-3m1 (#164)

Basic Information

Formula
Sb2Te5Pb2
Alex-ID
agm005567962
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
309.71
ų
Cell a
4.4606
Å
Cell b
4.4606
Å
Cell c
17.9735
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb2Te5Pb2
Sb
2.00 · 22.2%
Te
5.00 · 55.6%
Pb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0111
eV/atom
Formation energy
-0.2413
eV/atom
Corrected total energy
-33.5417
eV
Raw total energy
-33.5417
eV

Electronic Structure

Indirect band gap
0.3659
eV
Direct band gap
0.3659
eV
DOS at Fermi level
-0.0161
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_10_spg164

Decomposition

Sb2Te3 TePb

Computed at

2023-06-03 06:57:56.376400

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: agm005567962).

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 agm005567962
data_agm005567962
_cell_length_a     4.46065
_cell_length_b     4.46065
_cell_length_c     17.97353
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       309.71354
_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
  Sb1 Sb 0.00000 0.00000 0.32887 1.00000
  Sb2 Sb 1.00000 1.00000 0.67113 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.66667 0.33333 0.77878 1.00000
  Te3 Te 0.33333 0.66667 0.22122 1.00000
  Te4 Te 0.66667 0.33333 0.41918 1.00000
  Te5 Te 0.33333 0.66667 0.58082 1.00000
  Pb1 Pb 0.66667 0.33333 0.11087 1.00000
  Pb2 Pb 0.33333 0.66667 0.88913 1.00000
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