Navigation

HEAS Data Platform · Materials Science Database

RbGeBr3

Alexandria ALEX

Alex-ID: agm017343018 · Space group: P1 (#1)

Basic Information

Formula
RbGeBr3
Alex-ID
agm017343018
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
366.10
ų
Cell a
5.7665
Å
Cell b
7.8187
Å
Cell c
8.1245
Å
α angle
90.02
°
β angle
88.10
°
γ angle
89.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbGeBr3
Rb
2.00 · 20.0%
Ge
2.00 · 20.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-1.0716
eV/atom
Corrected total energy
-31.9227
eV
Raw total energy
-31.9227
eV

Electronic Structure

Indirect band gap
1.5659
eV
Direct band gap
1.5659
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_71_spg59

Decomposition

RbGeBr3

Computed at

2025-02-04 17:18:59

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: agm017343018).

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 agm017343018
data_agm017343018
_cell_length_a     5.76652
_cell_length_b     7.81872
_cell_length_c     8.12448
_cell_angle_alpha  90.01963
_cell_angle_beta   88.09592
_cell_angle_gamma  89.63790
_cell_volume       366.09741
_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 0.59228 0.50191 0.18317 1.00000
  Rb2 Rb 0.59443 0.98660 0.71999 1.00000
  Ge1 Ge 0.06765 0.46947 0.67778 1.00000
  Ge2 Ge 0.06706 0.99164 0.18304 1.00000
  Br1 Br 0.09439 0.17981 0.52802 1.00000
  Br2 Br 0.62012 0.47903 0.71392 1.00000
  Br3 Br 0.09796 0.27474 0.02257 1.00000
  Br4 Br 0.08641 0.65692 0.41582 1.00000
  Br5 Br 0.09690 0.79380 0.92576 1.00000
  Br6 Br 0.61926 0.98781 0.20626 1.00000
Get direct link