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Rb8Ge6As

Alexandria ALEX

Alex-ID: agm072138484 · Space group: R-3 (#148)

Basic Information

Formula
Rb8Ge6As
Alex-ID
agm072138484
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
660.31
ų
Cell a
8.7113
Å
Cell b
8.7113
Å
Cell c
8.7113
Å
α angle
88.38
°
β angle
88.38
°
γ angle
88.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb8Ge6As
Rb
8.00 · 53.3%
Ge
6.00 · 40.0%
As
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1218
eV/atom
Formation energy
-0.1082
eV/atom
Corrected total energy
-41.7178
eV
Raw total energy
-41.7178
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1070
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

Rb3As Rb5GeAs3 RbGe

Computed at

2024-10-06 07:05:33.597207

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: agm072138484).

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 agm072138484
data_agm072138484
_cell_length_a     8.71134
_cell_length_b     8.71134
_cell_length_c     8.71134
_cell_angle_alpha  88.38318
_cell_angle_beta   88.38318
_cell_angle_gamma  88.38318
_cell_volume       660.30594
_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 0.22156 0.22156 0.22156 1.00000
  Rb2 Rb 0.77844 0.77844 0.77844 1.00000
  Rb3 Rb 0.74038 0.07863 0.33607 1.00000
  Rb4 Rb 0.33607 0.74038 0.07863 1.00000
  Rb5 Rb 0.07863 0.33607 0.74038 1.00000
  Rb6 Rb 0.25962 0.92137 0.66393 1.00000
  Rb7 Rb 0.66393 0.25962 0.92137 1.00000
  Rb8 Rb 0.92137 0.66393 0.25962 1.00000
  Ge1 Ge 0.28910 0.57469 0.45713 1.00000
  Ge2 Ge 0.45713 0.28910 0.57469 1.00000
  Ge3 Ge 0.57469 0.45713 0.28910 1.00000
  Ge4 Ge 0.71090 0.42531 0.54287 1.00000
  Ge5 Ge 0.54287 0.71090 0.42531 1.00000
  Ge6 Ge 0.42531 0.54287 0.71090 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
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