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Rb(GeH4)3

Alexandria ALEX

Alex-ID: agm006406963 · Space group: R3c (#161)

Alexandria Database API

Basic Information

Formula
Rb(GeH4)3
Alex-ID
agm006406963
Elements
3
Sites
32
Space group
R3c (#161)
Crystal system
trigonal
Volume
509.74
ų
Cell a
9.0242
Å
Cell b
9.0242
Å
Cell c
9.0242
Å
α angle
59.16
°
β angle
59.16
°
γ angle
59.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(GeH4)3
Rb
2.00 · 6.3%
Ge
6.00 · 18.8%
H
24.00 · 75.0%

Energy & Stability

Energy above hull
0.1272
eV/atom
Formation energy
0.0224
eV/atom
Corrected total energy
-106.6759
eV
Raw total energy
-106.6758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0291
eV
DOS at Fermi level
2.4383
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C12_69_spg161

Decomposition

GeH8 RbGeH3 Ge

Computed at

2024-01-27 08:53:20.746303

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: agm006406963).

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 agm006406963
data_agm006406963
_cell_length_a     9.02424
_cell_length_b     9.02424
_cell_length_c     9.02424
_cell_angle_alpha  59.16236
_cell_angle_beta   59.16236
_cell_angle_gamma  59.16236
_cell_volume       509.73693
_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 0.01308 0.01308 0.01308 1.00000
  Rb2 Rb 0.51308 0.51308 0.51308 1.00000
  Ge1 Ge 0.53242 0.01465 0.46177 1.00000
  Ge2 Ge 0.51465 0.03242 0.96177 1.00000
  Ge3 Ge 0.96177 0.51465 0.03242 1.00000
  Ge4 Ge 0.01465 0.46177 0.53242 1.00000
  Ge5 Ge 0.46177 0.53242 0.01465 1.00000
  Ge6 Ge 0.03242 0.96177 0.51465 1.00000
  H1 H 0.20274 0.42272 0.53517 1.00000
  H2 H 0.48984 0.84857 0.11278 1.00000
  H3 H 0.78462 0.50147 0.06040 1.00000
  H4 H 0.69170 0.86094 0.52965 1.00000
  H5 H 0.36094 0.19170 0.02965 1.00000
  H6 H 0.00147 0.28462 0.56040 1.00000
  H7 H 0.34857 0.98984 0.61278 1.00000
  H8 H 0.50147 0.06040 0.78462 1.00000
  H9 H 0.92272 0.70274 0.03517 1.00000
  H10 H 0.11278 0.48984 0.84857 1.00000
  H11 H 0.02965 0.36094 0.19170 1.00000
  H12 H 0.70274 0.03517 0.92272 1.00000
  H13 H 0.28462 0.56040 0.00147 1.00000
  H14 H 0.53517 0.20274 0.42272 1.00000
  H15 H 0.86094 0.52965 0.69170 1.00000
  H16 H 0.98984 0.61278 0.34857 1.00000
  H17 H 0.61278 0.34857 0.98984 1.00000
  H18 H 0.56040 0.00147 0.28462 1.00000
  H19 H 0.03517 0.92272 0.70274 1.00000
  H20 H 0.52965 0.69170 0.86094 1.00000
  H21 H 0.19170 0.02965 0.36094 1.00000
  H22 H 0.42272 0.53517 0.20274 1.00000
  H23 H 0.84857 0.11278 0.48984 1.00000
  H24 H 0.06040 0.78462 0.50147 1.00000
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