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RbH6Rh

Alexandria ALEX

Alex-ID: agm076180393 · Space group: Cm (#8)

Basic Information

Formula
RbH6Rh
Alex-ID
agm076180393
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
105.91
ų
Cell a
7.0908
Å
Cell b
5.4331
Å
Cell c
5.4094
Å
α angle
143.58
°
β angle
68.97
°
γ angle
120.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbH6Rh
Rb
1.00 · 12.5%
H
6.00 · 75.0%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0494
eV/atom
Formation energy
-0.1752
eV/atom
Corrected total energy
-29.1589
eV
Raw total energy
-29.1589
eV

Electronic Structure

Indirect band gap
0.7974
eV
Direct band gap
0.7974
eV
DOS at Fermi level
-0.0169
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_2205_spg1

Decomposition

H8Rh3 Rb3H9Rh2 H2

Computed at

2025-06-27 09:37:11

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: agm076180393).

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 agm076180393
data_agm076180393
_cell_length_a     7.09081
_cell_length_b     5.43306
_cell_length_c     5.40941
_cell_angle_alpha  143.57676
_cell_angle_beta   68.97333
_cell_angle_gamma  120.64596
_cell_volume       105.91349
_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 0.37316 0.86337 0.25347 1.00000
  H1 H 0.02295 0.38600 0.38920 1.00000
  H2 H 0.79285 0.55632 0.98789 1.00000
  H3 H 0.01144 0.02284 0.73414 1.00000
  H4 H 0.21812 0.01231 0.96075 1.00000
  H5 H 0.70391 0.69193 0.75613 1.00000
  H6 H 0.92805 0.64174 0.04418 1.00000
  Rh1 Rh 0.94952 0.82550 0.87425 1.00000
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