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RbGeCl4

Alexandria ALEX

Alex-ID: agm003733376 · Space group: C2/c (#15)

Basic Information

Formula
RbGeCl4
Alex-ID
agm003733376
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
418.09
ų
Cell a
7.2213
Å
Cell b
6.9637
Å
Cell c
9.6630
Å
α angle
110.19
°
β angle
111.04
°
γ angle
92.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbGeCl4
Rb
2.00 · 16.7%
Ge
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1260
eV/atom
Formation energy
-1.5320
eV/atom
Corrected total energy
-39.5851
eV
Raw total energy
-39.5851
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0577
eV
DOS at Fermi level
5.0214
Total magnetisation
1.8226
μB

Additional Information

Prototype ID

ABC4_3_spg88

Decomposition

RbGeCl3 GeCl4 RbCl

Computed at

2022-04-18 09:34:32.769948

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: agm003733376).

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 agm003733376
data_agm003733376
_cell_length_a     7.22131
_cell_length_b     6.96374
_cell_length_c     9.66305
_cell_angle_alpha  110.18819
_cell_angle_beta   111.03727
_cell_angle_gamma  92.33501
_cell_volume       418.09190
_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 0.37525 0.62525 0.25051 1.00000
  Rb2 Rb 0.62475 0.37475 0.74949 1.00000
  Ge1 Ge 0.11686 0.86686 0.73371 1.00000
  Ge2 Ge 0.88314 0.13314 0.26629 1.00000
  Cl1 Cl 0.92579 0.28786 0.10075 1.00000
  Cl2 Cl 0.67496 0.81290 0.10075 1.00000
  Cl3 Cl 0.29706 0.66170 0.59604 1.00000
  Cl4 Cl 0.70294 0.33830 0.40396 1.00000
  Cl5 Cl 0.20102 0.06566 0.40396 1.00000
  Cl6 Cl 0.32504 0.18710 0.89925 1.00000
  Cl7 Cl 0.79898 0.93434 0.59604 1.00000
  Cl8 Cl 0.07421 0.71214 0.89925 1.00000
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