Navigation

HEAS Data Platform · Materials Science Database

RbSrGeCl5

Alexandria ALEX

Alex-ID: agm005063751 · Space group: C2/c (#15)

Basic Information

Formula
RbSrGeCl5
Alex-ID
agm005063751
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
568.77
ų
Cell a
7.7192
Å
Cell b
7.7192
Å
Cell c
11.2847
Å
α angle
110.34
°
β angle
110.34
°
γ angle
96.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbSrGeCl5
Rb
2.00 · 12.5%
Sr
2.00 · 12.5%
Ge
2.00 · 12.5%
Cl
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0592
eV/atom
Formation energy
-2.0735
eV/atom
Corrected total energy
-60.2629
eV
Raw total energy
-60.2629
eV

Electronic Structure

Indirect band gap
3.8791
eV
Direct band gap
3.9386
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD5_35_spg9

Decomposition

RbGeCl3 SrCl2

Computed at

2022-07-12 15:32:31.510438

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: agm005063751).

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 agm005063751
data_agm005063751
_cell_length_a     7.71925
_cell_length_b     7.71925
_cell_length_c     11.28466
_cell_angle_alpha  110.33529
_cell_angle_beta   110.33529
_cell_angle_gamma  96.84377
_cell_volume       568.77372
_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 0.32372 0.67628 0.25000 1.00000
  Rb2 Rb 0.67628 0.32372 0.75000 1.00000
  Sr1 Sr 0.00000 0.00000 0.50000 1.00000
  Sr2 Sr 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.72834 0.27166 0.25000 1.00000
  Ge2 Ge 0.27166 0.72834 0.75000 1.00000
  Cl1 Cl 0.03576 0.96424 0.25000 1.00000
  Cl2 Cl 0.96424 0.03576 0.75000 1.00000
  Cl3 Cl 0.88089 0.34882 0.08486 1.00000
  Cl4 Cl 0.11911 0.65118 0.91514 1.00000
  Cl5 Cl 0.65118 0.11911 0.41514 1.00000
  Cl6 Cl 0.34882 0.88089 0.58486 1.00000
  Cl7 Cl 0.76587 0.59834 0.39904 1.00000
  Cl8 Cl 0.23413 0.40166 0.60096 1.00000
  Cl9 Cl 0.40166 0.23413 0.10096 1.00000
  Cl10 Cl 0.59834 0.76587 0.89904 1.00000
Get direct link