Navigation

HEAS Data Platform · Materials Science Database

Rb(GeBr2)2

Alexandria ALEX

Alex-ID: agm096801331 · Space group: P-1 (#2)

Basic Information

Formula
Rb(GeBr2)2
Alex-ID
agm096801331
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
275.91
ų
Cell a
6.1732
Å
Cell b
5.2174
Å
Cell c
8.8529
Å
α angle
99.33
°
β angle
101.23
°
γ angle
87.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(GeBr2)2
Rb
1.00 · 14.3%
Ge
2.00 · 28.6%
Br
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1063
eV/atom
Formation energy
-0.7840
eV/atom
Corrected total energy
-22.3816
eV
Raw total energy
-22.3816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2331
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_28_spg97

Decomposition

GeBr2 RbGeBr3 Ge

Computed at

2025-04-10 19:17:47

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: agm096801331).

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 agm096801331
data_agm096801331
_cell_length_a     6.17323
_cell_length_b     5.21736
_cell_length_c     8.85291
_cell_angle_alpha  99.33048
_cell_angle_beta   101.22833
_cell_angle_gamma  86.99755
_cell_volume       275.91201
_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 0.07116 0.50015 0.07187 1.00000
  Ge1 Ge 0.56670 0.95787 0.71601 1.00000
  Ge2 Ge 0.57670 0.04200 0.42613 1.00000
  Br1 Br 0.51459 0.42288 0.83660 1.00000
  Br2 Br 0.16568 0.07201 0.34890 1.00000
  Br3 Br 0.97746 0.92839 0.79511 1.00000
  Br4 Br 0.62771 0.57671 0.30537 1.00000
Get direct link