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Rb4SbTe5

Alexandria ALEX

Alex-ID: agm003660159 · Space group: I4 (#79)

Basic Information

Formula
Rb4SbTe5
Alex-ID
agm003660159
Elements
3
Sites
10
Space group
I4 (#79)
Crystal system
tetragonal
Volume
491.48
ų
Cell a
7.4480
Å
Cell b
8.9363
Å
Cell c
8.9363
Å
α angle
80.00
°
β angle
65.37
°
γ angle
65.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4SbTe5
Rb
4.00 · 40.0%
Sb
1.00 · 10.0%
Te
5.00 · 50.0%

Energy & Stability

Energy above hull
0.1904
eV/atom
Formation energy
-0.5487
eV/atom
Corrected total energy
-29.1882
eV
Raw total energy
-29.1882
eV

Electronic Structure

Indirect band gap
0.1129
eV
Direct band gap
0.2480
eV
DOS at Fermi level
3.5687
Total magnetisation
0.8308
μB

Additional Information

Prototype ID

AB4C5_255_spg79

Decomposition

Rb2Te3 Rb2Te5 Rb3SbTe3

Computed at

2022-04-07 21:10:43.979114

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: agm003660159).

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 agm003660159
data_agm003660159
_cell_length_a     7.44802
_cell_length_b     8.93625
_cell_length_c     8.93625
_cell_angle_alpha  79.99906
_cell_angle_beta   65.37165
_cell_angle_gamma  65.37165
_cell_volume       491.48225
_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
  Rb1 Rb 0.39903 0.39153 0.80393 1.00000
  Rb2 Rb 0.79056 0.80393 0.60847 1.00000
  Rb3 Rb 0.20296 0.19607 0.39153 1.00000
  Rb4 Rb 0.59449 0.60847 0.19607 1.00000
  Sb1 Sb 0.08590 1.00000 1.00000 1.00000
  Te1 Te 0.92398 0.30509 0.83807 1.00000
  Te2 Te 0.22907 0.83807 0.69491 1.00000
  Te3 Te 0.76205 0.16193 0.30509 1.00000
  Te4 Te 0.06713 0.69491 0.16193 1.00000
  Te5 Te 0.45515 1.00000 1.00000 1.00000
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