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RbMnGeH6

Alexandria ALEX

Alex-ID: agm007659859 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
RbMnGeH6
Alex-ID
agm007659859
Elements
4
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
114.35
ų
Cell a
5.4644
Å
Cell b
5.4749
Å
Cell c
5.2872
Å
α angle
92.58
°
β angle
87.48
°
γ angle
133.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbMnGeH6
Rb
1.00 · 11.1%
Mn
1.00 · 11.1%
Ge
1.00 · 11.1%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0515
eV/atom
Formation energy
-0.1041
eV/atom
Corrected total energy
-35.1300
eV
Raw total energy
-35.1300
eV

Electronic Structure

Indirect band gap
0.8361
eV
Direct band gap
0.8595
eV
DOS at Fermi level
-0.0650
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_126_spg5

Decomposition

RbH7 Mn3GeH RbGeH3 GeH8

Computed at

2024-02-09 11:45:15

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: agm007659859).

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 agm007659859
data_agm007659859
_cell_length_a     5.46440
_cell_length_b     5.47493
_cell_length_c     5.28720
_cell_angle_alpha  92.57813
_cell_angle_beta   87.47988
_cell_angle_gamma  133.63339
_cell_volume       114.35039
_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 0.99805 0.00102 0.03087 1.00000
  Mn1 Mn 0.29163 0.70844 0.51986 1.00000
  Ge1 Ge 0.72658 0.27291 0.58722 1.00000
  H1 H 0.19332 0.37144 0.56230 1.00000
  H2 H 0.00811 0.54700 0.31223 1.00000
  H3 H 0.45431 0.98963 0.31112 1.00000
  H4 H 0.39457 0.60273 0.29924 1.00000
  H5 H 0.62982 0.80711 0.56110 1.00000
  H6 H 0.30367 0.69954 0.81615 1.00000
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