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Cs(SbTe)3

Alexandria ALEX

Alex-ID: agm003548944 · Space group: R-3 (#148)

Basic Information

Formula
Cs(SbTe)3
Alex-ID
agm003548944
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
586.15
ų
Cell a
8.1191
Å
Cell b
8.1191
Å
Cell c
11.2869
Å
α angle
68.92
°
β angle
68.92
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(SbTe)3
Cs
2.00 · 14.3%
Sb
6.00 · 42.9%
Te
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2537
eV/atom
Formation energy
-0.0959
eV/atom
Corrected total energy
-46.6397
eV
Raw total energy
-46.6397
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0654
eV
DOS at Fermi level
7.3860
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_480_spg166

Decomposition

Cs3Sb7Te12 Sb16Te3 Cs3SbTe3

Computed at

2022-04-04 06:46:51.404555

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: agm003548944).

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 agm003548944
data_agm003548944
_cell_length_a     8.11906
_cell_length_b     8.11906
_cell_length_c     11.28694
_cell_angle_alpha  68.92029
_cell_angle_beta   68.92029
_cell_angle_gamma  60.00000
_cell_volume       586.14870
_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
  Cs1 Cs 0.33936 0.33936 0.98193 1.00000
  Cs2 Cs 0.66064 0.66064 0.01807 1.00000
  Sb1 Sb 0.49883 0.68109 0.63398 1.00000
  Sb2 Sb 0.68109 0.18610 0.63398 1.00000
  Sb3 Sb 0.18610 0.49883 0.63398 1.00000
  Sb4 Sb 0.81390 0.50117 0.36602 1.00000
  Sb5 Sb 0.31891 0.81390 0.36602 1.00000
  Sb6 Sb 0.50117 0.31891 0.36602 1.00000
  Te1 Te 0.14801 0.60110 0.26757 1.00000
  Te2 Te 0.98332 0.14801 0.26757 1.00000
  Te3 Te 0.60110 0.98332 0.26757 1.00000
  Te4 Te 0.39890 0.01668 0.73243 1.00000
  Te5 Te 0.01668 0.85199 0.73243 1.00000
  Te6 Te 0.85199 0.39890 0.73243 1.00000
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