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RbReGeH6

Alexandria ALEX

Alex-ID: agm007659928 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
RbReGeH6
Alex-ID
agm007659928
Elements
4
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
113.66
ų
Cell a
4.5863
Å
Cell b
4.5863
Å
Cell c
6.4603
Å
α angle
85.03
°
β angle
85.03
°
γ angle
121.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbReGeH6
Rb
1.00 · 11.1%
Re
1.00 · 11.1%
Ge
1.00 · 11.1%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1365
eV/atom
Formation energy
-0.1215
eV/atom
Corrected total energy
-38.5649
eV
Raw total energy
-38.5649
eV

Electronic Structure

Indirect band gap
1.3680
eV
Direct band gap
1.3680
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_706_spg1

Decomposition

Re3Ge7 Re8H Rb2ReH9 GeH8

Computed at

2024-02-09 08:12:10

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: agm007659928).

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 agm007659928
data_agm007659928
_cell_length_a     4.58633
_cell_length_b     4.58633
_cell_length_c     6.46026
_cell_angle_alpha  85.03162
_cell_angle_beta   85.03162
_cell_angle_gamma  121.79104
_cell_volume       113.65573
_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 0.00799 0.99201 0.00000 1.00000
  Re1 Re 0.67265 0.32735 0.50000 1.00000
  Ge1 Ge 0.34729 0.65271 0.50000 1.00000
  H1 H 0.98240 0.36541 0.30543 1.00000
  H2 H 0.63459 0.01760 0.69457 1.00000
  H3 H 0.25052 0.09402 0.60283 1.00000
  H4 H 0.70194 0.50231 0.72776 1.00000
  H5 H 0.90598 0.74948 0.39717 1.00000
  H6 H 0.49769 0.29806 0.27224 1.00000
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