Navigation

HEAS Data Platform · Materials Science Database

RbGeH4

Alexandria ALEX

Alex-ID: agm007357738 · Space group: P-1 (#2)

Basic Information

Formula
RbGeH4
Alex-ID
agm007357738
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
190.25
ų
Cell a
5.1485
Å
Cell b
5.2672
Å
Cell c
7.0946
Å
α angle
96.65
°
β angle
84.62
°
γ angle
90.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbGeH4
Rb
2.00 · 16.7%
Ge
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1387
eV/atom
Formation energy
-0.0458
eV/atom
Corrected total energy
-37.6369
eV
Raw total energy
-37.6369
eV

Electronic Structure

Indirect band gap
1.5258
eV
Direct band gap
1.5728
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1129_spg36

Decomposition

RbH7 GeH8 RbGeH3

Computed at

2024-02-08 08:24:37

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: agm007357738).

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 agm007357738
data_agm007357738
_cell_length_a     5.14850
_cell_length_b     5.26720
_cell_length_c     7.09463
_cell_angle_alpha  96.64676
_cell_angle_beta   84.61661
_cell_angle_gamma  90.96411
_cell_volume       190.25389
_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 0.85211 0.17240 0.26717 1.00000
  Rb2 Rb 0.14789 0.82760 0.73283 1.00000
  Ge1 Ge 0.61374 0.35987 0.79243 1.00000
  Ge2 Ge 0.38626 0.64013 0.20757 1.00000
  H1 H 0.90176 0.34638 0.66736 1.00000
  H2 H 0.30925 0.43910 0.97082 1.00000
  H3 H 0.64660 0.09671 0.87662 1.00000
  H4 H 0.47702 0.23830 0.60129 1.00000
  H5 H 0.09824 0.65362 0.33264 1.00000
  H6 H 0.69075 0.56090 0.02918 1.00000
  H7 H 0.35340 0.90329 0.12338 1.00000
  H8 H 0.52298 0.76170 0.39871 1.00000
Get direct link