Navigation

HEAS Data Platform · Materials Science Database

Rb(GeBr3)2

Alexandria ALEX

Alex-ID: agm003495751 · Space group: C2/m (#12)

Basic Information

Formula
Rb(GeBr3)2
Alex-ID
agm003495751
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
357.39
ų
Cell a
5.1099
Å
Cell b
7.2913
Å
Cell c
10.7388
Å
α angle
75.19
°
β angle
76.24
°
γ angle
69.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(GeBr3)2
Rb
1.00 · 11.1%
Ge
2.00 · 22.2%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0573
eV/atom
Formation energy
-0.8023
eV/atom
Corrected total energy
-27.4605
eV
Raw total energy
-27.4605
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7931
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_992_spg12

Decomposition

GeBr2 RbGeBr3 GeBr4

Computed at

2022-02-24 16:47:32.499612

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: agm003495751).

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 agm003495751
data_agm003495751
_cell_length_a     5.10990
_cell_length_b     7.29130
_cell_length_c     10.73880
_cell_angle_alpha  75.18692
_cell_angle_beta   76.23633
_cell_angle_gamma  69.48756
_cell_volume       357.38786
_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 0.50000 0.50000 1.00000
  Ge1 Ge 0.17878 0.80921 0.83323 1.00000
  Ge2 Ge 0.82122 0.19079 0.16677 1.00000
  Br1 Br 0.69542 0.72278 0.88638 1.00000
  Br2 Br 0.30458 0.27722 0.11362 1.00000
  Br3 Br 0.99136 0.83009 0.18719 1.00000
  Br4 Br 0.30777 0.78587 0.59858 1.00000
  Br5 Br 0.00864 0.16991 0.81281 1.00000
  Br6 Br 0.69223 0.21413 0.40142 1.00000
Get direct link