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Rb5H5Au

Alexandria ALEX

Alex-ID: agm007338407 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Rb5H5Au
Alex-ID
agm007338407
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
306.33
ų
Cell a
7.8544
Å
Cell b
7.8544
Å
Cell c
10.0428
Å
α angle
66.88
°
β angle
66.88
°
γ angle
32.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5H5Au
Rb
5.00 · 45.5%
H
5.00 · 45.5%
Au
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1292
eV/atom
Formation energy
-0.1232
eV/atom
Corrected total energy
-25.6693
eV
Raw total energy
-25.6693
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7523
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C5_37_spg12

Decomposition

RbH RbH2Au RbAu

Computed at

2024-05-14 00:17:32.567692

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: agm007338407).

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 agm007338407
data_agm007338407
_cell_length_a     7.85435
_cell_length_b     7.85435
_cell_length_c     10.04277
_cell_angle_alpha  66.87784
_cell_angle_beta   66.87784
_cell_angle_gamma  32.81466
_cell_volume       306.32604
_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 0.67655 0.67655 0.70789 1.00000
  Rb2 Rb 0.61827 0.61827 0.14629 1.00000
  Rb3 Rb 0.00000 0.00000 0.50000 1.00000
  Rb4 Rb 0.38173 0.38173 0.85371 1.00000
  Rb5 Rb 0.32345 0.32345 0.29211 1.00000
  H1 H 0.02893 0.02893 0.81642 1.00000
  H2 H 0.64286 0.64286 0.43827 1.00000
  H3 H 0.50000 0.50000 0.00000 1.00000
  H4 H 0.35714 0.35714 0.56173 1.00000
  H5 H 0.97107 0.97107 0.18358 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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