Navigation

HEAS Data Platform · Materials Science Database

RbGeBr4

Alexandria ALEX

Alex-ID: agm003733258 · Space group: P2_1/m (#11)

Basic Information

Formula
RbGeBr4
Alex-ID
agm003733258
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
556.68
ų
Cell a
7.0139
Å
Cell b
9.1203
Å
Cell c
11.4341
Å
α angle
90.00
°
β angle
90.00
°
γ angle
130.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbGeBr4
Rb
2.00 · 16.7%
Ge
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0690
eV/atom
Formation energy
-0.9229
eV/atom
Corrected total energy
-35.6279
eV
Raw total energy
-35.6279
eV

Electronic Structure

Indirect band gap
0.4003
eV
Direct band gap
0.4525
eV
DOS at Fermi level
1.5404
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1246_spg11

Decomposition

RbGeBr3 GeBr4 RbBr

Computed at

2022-04-18 13:25:18.637872

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: agm003733258).

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 agm003733258
data_agm003733258
_cell_length_a     7.01394
_cell_length_b     9.12028
_cell_length_c     11.43411
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  130.43954
_cell_volume       556.68444
_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 0.99209 0.68294 0.75000 1.00000
  Rb2 Rb 0.00791 0.31706 0.25000 1.00000
  Ge1 Ge 0.99254 0.18200 0.75000 1.00000
  Ge2 Ge 0.00746 0.81800 0.25000 1.00000
  Br1 Br 0.62559 0.82972 0.75000 1.00000
  Br2 Br 0.37441 0.17028 0.25000 1.00000
  Br3 Br 0.35953 0.19633 0.75000 1.00000
  Br4 Br 0.64047 0.80367 0.25000 1.00000
  Br5 Br 0.00491 0.64492 0.07894 1.00000
  Br6 Br 0.99509 0.35508 0.57894 1.00000
  Br7 Br 0.00491 0.64492 0.42106 1.00000
  Br8 Br 0.99509 0.35508 0.92106 1.00000
Get direct link