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Rb(GeH4)2

Alexandria ALEX

Alex-ID: agm003524079 · Space group: C2/m (#12)

Basic Information

Formula
Rb(GeH4)2
Alex-ID
agm003524079
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
200.78
ų
Cell a
6.0448
Å
Cell b
7.6569
Å
Cell c
7.6569
Å
α angle
36.67
°
β angle
72.54
°
γ angle
72.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(GeH4)2
Rb
1.00 · 9.1%
Ge
2.00 · 18.2%
H
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1514
eV/atom
Formation energy
0.0240
eV/atom
Corrected total energy
-35.8567
eV
Raw total energy
-35.8567
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5774
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_686_spg12

Decomposition

GeH8 RbGeH3 Ge

Computed at

2022-03-15 09:03:10.244145

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: agm003524079).

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 agm003524079
data_agm003524079
_cell_length_a     6.04478
_cell_length_b     7.65691
_cell_length_c     7.65691
_cell_angle_alpha  36.66756
_cell_angle_beta   72.53702
_cell_angle_gamma  72.53702
_cell_volume       200.78055
_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 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.69872 0.79326 0.79326 1.00000
  Ge2 Ge 0.30128 0.20674 0.20674 1.00000
  H1 H 0.23259 0.41758 0.89957 1.00000
  H2 H 0.76741 0.10043 0.58242 1.00000
  H3 H 0.42946 0.82068 0.82068 1.00000
  H4 H 0.57054 0.17932 0.17932 1.00000
  H5 H 0.23259 0.89957 0.41758 1.00000
  H6 H 0.76741 0.58242 0.10043 1.00000
  H7 H 0.81467 0.67915 0.67915 1.00000
  H8 H 0.18533 0.32085 0.32085 1.00000
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