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Rb(BiTe)3

Alexandria ALEX

Alex-ID: agm003548908 · Space group: R-3 (#148)

Basic Information

Formula
Rb(BiTe)3
Alex-ID
agm003548908
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
609.48
ų
Cell a
8.3022
Å
Cell b
8.3022
Å
Cell c
11.2795
Å
α angle
68.41
°
β angle
68.41
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(BiTe)3
Rb
2.00 · 14.3%
Bi
6.00 · 42.9%
Te
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2513
eV/atom
Formation energy
-0.1608
eV/atom
Corrected total energy
-46.3221
eV
Raw total energy
-46.3221
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1665
eV
DOS at Fermi level
6.5264
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_293_spg148

Decomposition

Rb2Bi4Te7 RbBiTe2 Bi

Computed at

2022-04-04 04:36:43.270517

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: agm003548908).

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 agm003548908
data_agm003548908
_cell_length_a     8.30219
_cell_length_b     8.30219
_cell_length_c     11.27951
_cell_angle_alpha  68.40639
_cell_angle_beta   68.40639
_cell_angle_gamma  60.00000
_cell_volume       609.47844
_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 0.33687 0.33687 0.98938 1.00000
  Rb2 Rb 0.66313 0.66313 0.01062 1.00000
  Bi1 Bi 0.46851 0.69638 0.64203 1.00000
  Bi2 Bi 0.69638 0.19307 0.64203 1.00000
  Bi3 Bi 0.19307 0.46851 0.64203 1.00000
  Bi4 Bi 0.80693 0.53149 0.35797 1.00000
  Bi5 Bi 0.30362 0.80693 0.35797 1.00000
  Bi6 Bi 0.53149 0.30362 0.35797 1.00000
  Te1 Te 0.17645 0.59721 0.24944 1.00000
  Te2 Te 0.97691 0.17645 0.24944 1.00000
  Te3 Te 0.59721 0.97691 0.24944 1.00000
  Te4 Te 0.40279 0.02309 0.75056 1.00000
  Te5 Te 0.02309 0.82355 0.75056 1.00000
  Te6 Te 0.82355 0.40279 0.75056 1.00000
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