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Rb2H7Au

Alexandria ALEX

Alex-ID: agm006201618 · Space group: R-3m (#166)

Basic Information

Formula
Rb2H7Au
Alex-ID
agm006201618
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
244.86
ų
Cell a
5.5512
Å
Cell b
5.5534
Å
Cell c
9.6951
Å
α angle
106.16
°
β angle
73.54
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2H7Au
H
7.00 · 70.0%
Au
1.00 · 10.0%
Rb
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1673
eV/atom
Formation energy
-0.0493
eV/atom
Corrected total energy
-28.3833
eV
Raw total energy
-28.3833
eV

Electronic Structure

Indirect band gap
0.8489
eV
Direct band gap
0.8655
eV
DOS at Fermi level
-0.0987
Total magnetisation
0.0518
μB

Additional Information

Prototype ID

AB2C7_484_spg166

Decomposition

RbH7 RbH RbH2Au

Computed at

2023-12-01 20:55:41

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: agm006201618).

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 agm006201618
data_agm006201618
_cell_length_a     5.55122
_cell_length_b     5.55342
_cell_length_c     9.69510
_cell_angle_alpha  106.15707
_cell_angle_beta   73.54023
_cell_angle_gamma  119.99741
_cell_volume       244.85815
_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
  H1 H 0.07962 0.66934 0.09826 1.00000
  H2 H 0.86681 0.04245 0.89533 1.00000
  H3 H 0.28805 0.46324 0.89481 1.00000
  H4 H 0.07953 0.24867 0.09895 1.00000
  H5 H 0.47335 0.85387 0.49689 1.00000
  H6 H 0.65838 0.24859 0.09878 1.00000
  H7 H 0.86700 0.46313 0.89463 1.00000
  Au1 Au 0.97324 0.35591 0.99680 1.00000
  Rb1 Rb 0.38396 0.94886 0.76572 1.00000
  Rb2 Rb 0.56245 0.76333 0.22801 1.00000
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