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SbTe3

Alexandria ALEX

Alex-ID: agm005490539 · Space group: Pm-3n (#223)

Basic Information

Formula
SbTe3
Alex-ID
agm005490539
Elements
2
Sites
8
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
229.82
ų
Cell a
6.1253
Å
Cell b
6.1253
Å
Cell c
6.1253
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SbTe3
Sb
2.00 · 25.0%
Te
6.00 · 75.0%

Energy & Stability

Energy above hull
0.4246
eV/atom
Formation energy
0.3445
eV/atom
Corrected total energy
-24.3392
eV
Raw total energy
-24.3392
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.6926
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3_16_spg223

Decomposition

Sb2Te3 Te

Computed at

2023-03-19 03:45:45.733112

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: agm005490539).

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 agm005490539
data_agm005490539
_cell_length_a     6.12529
_cell_length_b     6.12529
_cell_length_c     6.12529
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       229.81624
_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 0.00000 1.00000
  Sb2 Sb 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.75000 0.50000 0.00000 1.00000
  Te2 Te 0.25000 0.50000 0.00000 1.00000
  Te3 Te 0.00000 0.75000 0.50000 1.00000
  Te4 Te 0.00000 0.25000 0.50000 1.00000
  Te5 Te 0.50000 0.00000 0.25000 1.00000
  Te6 Te 0.50000 0.00000 0.75000 1.00000
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