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RbHAu

Alexandria ALEX

Alex-ID: agm005643516 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
RbHAu
Alex-ID
agm005643516
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
151.43
ų
Cell a
3.7297
Å
Cell b
7.5708
Å
Cell c
8.0210
Å
α angle
134.56
°
β angle
90.00
°
γ angle
104.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbHAu
Rb
2.00 · 33.3%
H
2.00 · 33.3%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1708
eV/atom
Formation energy
-0.1433
eV/atom
Corrected total energy
-15.8291
eV
Raw total energy
-15.8291
eV

Electronic Structure

Indirect band gap
0.1294
eV
Direct band gap
0.4813
eV
DOS at Fermi level
1.2129
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7611_spg12

Decomposition

RbH2Au RbAu

Computed at

2023-06-17 16:26:29.936285

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: agm005643516).

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 agm005643516
data_agm005643516
_cell_length_a     3.72974
_cell_length_b     7.57082
_cell_length_c     8.02099
_cell_angle_alpha  134.56072
_cell_angle_beta   90.00000
_cell_angle_gamma  104.26004
_cell_volume       151.42534
_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 0.31646 0.63292 0.34750 1.00000
  Rb2 Rb 0.43672 0.87343 0.95985 1.00000
  H1 H 0.71857 0.43714 0.44723 1.00000
  H2 H 0.03461 0.06922 0.86013 1.00000
  Au1 Au 0.09547 0.19093 0.73856 1.00000
  Au2 Au 0.65771 0.31542 0.56880 1.00000
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