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Rb2Ge2H5

Alexandria ALEX

Alex-ID: agm007019895 · Space group: P1 (#1)

Basic Information

Formula
Rb2Ge2H5
Alex-ID
agm007019895
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
192.56
ų
Cell a
4.7363
Å
Cell b
5.8195
Å
Cell c
7.4624
Å
α angle
89.14
°
β angle
69.44
°
γ angle
90.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Ge2H5
Rb
2.00 · 22.2%
Ge
2.00 · 22.2%
H
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0924
eV/atom
Formation energy
-0.1184
eV/atom
Corrected total energy
-28.4338
eV
Raw total energy
-28.4338
eV

Electronic Structure

Indirect band gap
0.0079
eV
Direct band gap
0.9067
eV
DOS at Fermi level
0.5996
Total magnetisation
0.9971
μB

Additional Information

Prototype ID

A2B2C5_1510_spg8

Decomposition

RbGeH2 RbGeH3

Computed at

2024-01-27 17:42:35.912800

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: agm007019895).

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 agm007019895
data_agm007019895
_cell_length_a     4.73631
_cell_length_b     5.81950
_cell_length_c     7.46239
_cell_angle_alpha  89.13864
_cell_angle_beta   69.44378
_cell_angle_gamma  90.06630
_cell_volume       192.56263
_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 0.69079 0.73149 0.27843 1.00000
  Rb2 Rb 0.35700 0.22240 0.75181 1.00000
  Ge1 Ge 0.86649 0.70551 0.76096 1.00000
  Ge2 Ge 0.19425 0.22892 0.26248 1.00000
  H1 H 0.06400 0.85065 0.57127 1.00000
  H2 H 0.99792 0.36798 0.45230 1.00000
  H3 H 0.56739 0.72405 0.70433 1.00000
  H4 H 0.48375 0.23064 0.33212 1.00000
  H5 H 0.77841 0.93835 0.88629 1.00000
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