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Rb8Ge6Se

Alexandria ALEX

Alex-ID: agm073017166 · Space group: R-3 (#148)

Basic Information

Formula
Rb8Ge6Se
Alex-ID
agm073017166
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
655.96
ų
Cell a
8.6926
Å
Cell b
8.6926
Å
Cell c
8.6926
Å
α angle
88.28
°
β angle
88.28
°
γ angle
88.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb8Ge6Se
Rb
8.00 · 53.3%
Ge
6.00 · 40.0%
Se
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1443
eV/atom
Formation energy
-0.2279
eV/atom
Corrected total energy
-42.3533
eV
Raw total energy
-42.3533
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1590
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_65_spg148

Decomposition

RbGe Rb2Se

Computed at

2024-10-06 07:21:55.210380

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: agm073017166).

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 agm073017166
data_agm073017166
_cell_length_a     8.69262
_cell_length_b     8.69262
_cell_length_c     8.69262
_cell_angle_alpha  88.28062
_cell_angle_beta   88.28062
_cell_angle_gamma  88.28062
_cell_volume       655.95829
_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 0.22009 0.22009 0.22009 1.00000
  Rb2 Rb 0.77991 0.77991 0.77991 1.00000
  Rb3 Rb 0.73500 0.07812 0.33347 1.00000
  Rb4 Rb 0.33347 0.73500 0.07812 1.00000
  Rb5 Rb 0.07812 0.33347 0.73500 1.00000
  Rb6 Rb 0.26500 0.92188 0.66653 1.00000
  Rb7 Rb 0.66653 0.26500 0.92188 1.00000
  Rb8 Rb 0.92188 0.66653 0.26500 1.00000
  Ge1 Ge 0.28750 0.57636 0.45767 1.00000
  Ge2 Ge 0.45767 0.28750 0.57636 1.00000
  Ge3 Ge 0.57636 0.45767 0.28750 1.00000
  Ge4 Ge 0.71250 0.42364 0.54233 1.00000
  Ge5 Ge 0.54233 0.71250 0.42364 1.00000
  Ge6 Ge 0.42364 0.54233 0.71250 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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