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Rb2GeH6Rh

Alexandria ALEX

Alex-ID: agm007619645 · Space group: Cm (#8)

Basic Information

Formula
Rb2GeH6Rh
Alex-ID
agm007619645
Elements
4
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
166.68
ų
Cell a
4.5866
Å
Cell b
6.6246
Å
Cell c
6.7607
Å
α angle
103.29
°
β angle
70.18
°
γ angle
69.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2GeH6Rh
Rb
2.00 · 20.0%
Ge
1.00 · 10.0%
H
6.00 · 60.0%
Rh
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1118
eV/atom
Formation energy
-0.1944
eV/atom
Corrected total energy
-35.2868
eV
Raw total energy
-35.2868
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.8391
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_370_spg71

Decomposition

RbGeH3 Ge3Rh2 Rb3H9Rh2

Computed at

2024-02-09 05:20:04

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: agm007619645).

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 agm007619645
data_agm007619645
_cell_length_a     4.58661
_cell_length_b     6.62464
_cell_length_c     6.76067
_cell_angle_alpha  103.28642
_cell_angle_beta   70.17558
_cell_angle_gamma  69.74970
_cell_volume       166.68413
_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 0.83094 0.63034 0.80835 1.00000
  Rb2 Rb 0.84006 0.24219 0.17770 1.00000
  Ge1 Ge 0.62600 0.12418 0.72326 1.00000
  H1 H 0.25568 0.87569 0.71326 1.00000
  H2 H 0.92771 0.19036 0.54968 1.00000
  H3 H 0.43234 0.19027 0.54942 1.00000
  H4 H 0.72726 0.74558 0.37310 1.00000
  H5 H 0.44917 0.96895 0.23230 1.00000
  H6 H 0.25419 0.74542 0.37328 1.00000
  Rh1 Rh 0.33346 0.94861 0.48444 1.00000
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