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Rb4SmBi3Te8

Alexandria ALEX

Alex-ID: agm047898044 · Space group: R-3m (#166)

Basic Information

Formula
Rb4SmBi3Te8
Alex-ID
agm047898044
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
637.09
ų
Cell a
10.1125
Å
Cell b
10.1125
Å
Cell c
10.1125
Å
α angle
54.48
°
β angle
54.48
°
γ angle
54.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4SmBi3Te8
Rb
4.00 · 25.0%
Sm
1.00 · 6.3%
Bi
3.00 · 18.8%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-0.8087
eV/atom
Corrected total energy
-58.3099
eV
Raw total energy
-58.3099
eV

Electronic Structure

Indirect band gap
1.3606
eV
Direct band gap
1.5015
eV
DOS at Fermi level
-0.0029
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

RbBiTe2 RbSmTe2

Computed at

2024-10-02 00:30:24.698442

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: agm047898044).

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 agm047898044
data_agm047898044
_cell_length_a     10.11252
_cell_length_b     10.11252
_cell_length_c     10.11252
_cell_angle_alpha  54.47719
_cell_angle_beta   54.47719
_cell_angle_gamma  54.47719
_cell_volume       637.08551
_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 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.00000 0.50000 0.50000 1.00000
  Rb3 Rb 0.50000 0.00000 0.50000 1.00000
  Rb4 Rb 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.00000 0.50000 0.00000 1.00000
  Bi2 Bi 0.00000 0.00000 0.50000 1.00000
  Bi3 Bi 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.73330 0.73330 0.23537 1.00000
  Te2 Te 0.73330 0.23537 0.73330 1.00000
  Te3 Te 0.76566 0.76566 0.76566 1.00000
  Te4 Te 0.23537 0.73330 0.73330 1.00000
  Te5 Te 0.76463 0.26670 0.26670 1.00000
  Te6 Te 0.23434 0.23434 0.23434 1.00000
  Te7 Te 0.26670 0.76463 0.26670 1.00000
  Te8 Te 0.26670 0.26670 0.76463 1.00000
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