Navigation

HEAS Data Platform · Materials Science Database

RbGeH5

Alexandria ALEX

Alex-ID: agm007357541 · Space group: Imma (#74)

Basic Information

Formula
RbGeH5
Alex-ID
agm007357541
Elements
3
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
190.59
ų
Cell a
6.5814
Å
Cell b
6.5814
Å
Cell c
6.5814
Å
α angle
131.40
°
β angle
110.06
°
γ angle
89.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbGeH5
Rb
2.00 · 14.3%
Ge
2.00 · 14.3%
H
10.00 · 71.4%

Energy & Stability

Energy above hull
0.1536
eV/atom
Formation energy
-0.0116
eV/atom
Corrected total energy
-43.7299
eV
Raw total energy
-43.7299
eV

Electronic Structure

Indirect band gap
1.3644
eV
Direct band gap
1.6920
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_1604_spg15

Decomposition

RbH7 GeH8 RbGeH3

Computed at

2024-02-08 06:59:09

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: agm007357541).

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 agm007357541
data_agm007357541
_cell_length_a     6.58143
_cell_length_b     6.58143
_cell_length_c     6.58143
_cell_angle_alpha  131.40005
_cell_angle_beta   110.05824
_cell_angle_gamma  89.75433
_cell_volume       190.58774
_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 0.50000 0.00000 0.50000 1.00000
  Rb2 Rb 0.00000 0.50000 0.50000 1.00000
  Ge1 Ge 0.82810 0.75000 0.07810 1.00000
  Ge2 Ge 0.17190 0.25000 0.92190 1.00000
  H1 H 0.69170 0.57756 0.11414 1.00000
  H2 H 0.00000 0.50000 0.00000 1.00000
  H3 H 0.96342 0.07756 0.88586 1.00000
  H4 H 0.03658 0.92244 0.11414 1.00000
  H5 H 0.31819 0.47049 0.28868 1.00000
  H6 H 0.00000 0.00000 0.50000 1.00000
  H7 H 0.30830 0.42244 0.88586 1.00000
  H8 H 0.31819 0.02951 0.84770 1.00000
  H9 H 0.68181 0.97049 0.15230 1.00000
  H10 H 0.68181 0.52951 0.71132 1.00000
Get direct link