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Rb6GeI8

Alexandria ALEX

Alex-ID: agm005995449 · Space group: R-3 (#148)

Basic Information

Formula
Rb6GeI8
Alex-ID
agm005995449
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
730.19
ų
Cell a
9.4968
Å
Cell b
9.4968
Å
Cell c
9.4968
Å
α angle
69.90
°
β angle
69.90
°
γ angle
69.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb6GeI8
Rb
6.00 · 40.0%
Ge
1.00 · 6.7%
I
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0331
eV/atom
Formation energy
-1.2313
eV/atom
Corrected total energy
-41.2927
eV
Raw total energy
-41.2927
eV

Electronic Structure

Indirect band gap
3.2487
eV
Direct band gap
3.2720
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_96_spg148

Decomposition

GeI2 RbI

Computed at

2023-08-31 04:01:16.182190

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: agm005995449).

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 agm005995449
data_agm005995449
_cell_length_a     9.49682
_cell_length_b     9.49682
_cell_length_c     9.49682
_cell_angle_alpha  69.89580
_cell_angle_beta   69.89578
_cell_angle_gamma  69.89579
_cell_volume       730.18724
_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 0.05739 0.48050 0.69772 1.00000
  Rb2 Rb 0.30228 0.94261 0.51950 1.00000
  Rb3 Rb 0.51950 0.30228 0.94261 1.00000
  Rb4 Rb 0.48050 0.69772 0.05739 1.00000
  Rb5 Rb 0.69772 0.05739 0.48050 1.00000
  Rb6 Rb 0.94261 0.51950 0.30228 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  I1 I 0.15319 0.69353 0.90690 1.00000
  I2 I 0.09310 0.84681 0.30647 1.00000
  I3 I 0.30647 0.09310 0.84681 1.00000
  I4 I 0.65524 0.65524 0.65524 1.00000
  I5 I 0.34476 0.34476 0.34476 1.00000
  I6 I 0.69353 0.90690 0.15319 1.00000
  I7 I 0.90690 0.15319 0.69353 1.00000
  I8 I 0.84681 0.30647 0.09310 1.00000
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