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Rb5(HAu)2

Alexandria ALEX

Alex-ID: agm007357394 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Rb5(HAu)2
Alex-ID
agm007357394
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
341.56
ų
Cell a
8.5457
Å
Cell b
8.5457
Å
Cell c
9.3973
Å
α angle
86.78
°
β angle
86.78
°
γ angle
29.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5(HAu)2
Rb
5.00 · 55.6%
H
2.00 · 22.2%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0493
eV/atom
Formation energy
-0.1947
eV/atom
Corrected total energy
-19.6241
eV
Raw total energy
-19.6241
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5075
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_497_spg12

Decomposition

RbH Rb5Au3 RbAu

Computed at

2024-05-09 19:38:49.934124

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: agm007357394).

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 agm007357394
data_agm007357394
_cell_length_a     8.54572
_cell_length_b     8.54572
_cell_length_c     9.39732
_cell_angle_alpha  86.78140
_cell_angle_beta   86.78140
_cell_angle_gamma  29.90301
_cell_volume       341.55511
_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 0.77988 0.77988 0.82962 1.00000
  Rb2 Rb 0.22012 0.22012 0.17038 1.00000
  Rb3 Rb 0.89666 0.89666 0.40081 1.00000
  Rb4 Rb 0.10334 0.10334 0.59919 1.00000
  Rb5 Rb 0.00000 0.00000 0.00000 1.00000
  H1 H 0.83046 0.83046 0.11795 1.00000
  H2 H 0.16954 0.16954 0.88205 1.00000
  Au1 Au 0.56002 0.56002 0.30253 1.00000
  Au2 Au 0.43998 0.43998 0.69747 1.00000
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