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RbH4Au

Alexandria ALEX

Alex-ID: agm007357764 · Space group: P2/m (#10)

Basic Information

Formula
RbH4Au
Alex-ID
agm007357764
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
183.97
ų
Cell a
5.2511
Å
Cell b
5.9512
Å
Cell c
5.8907
Å
α angle
91.43
°
β angle
90.25
°
γ angle
91.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbH4Au
Rb
2.00 · 16.7%
H
8.00 · 66.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0637
eV/atom
Formation energy
-0.1793
eV/atom
Corrected total energy
-36.5588
eV
Raw total energy
-36.5588
eV

Electronic Structure

Indirect band gap
2.3360
eV
Direct band gap
2.4618
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1107_spg65

Decomposition

RbH4Au

Computed at

2024-02-09 07:45:18

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: agm007357764).

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 agm007357764
data_agm007357764
_cell_length_a     5.25112
_cell_length_b     5.95118
_cell_length_c     5.89068
_cell_angle_alpha  91.43274
_cell_angle_beta   90.25473
_cell_angle_gamma  91.43167
_cell_volume       183.96835
_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 0.49804 0.25021 0.24899 1.00000
  Rb2 Rb 0.50196 0.74979 0.75101 1.00000
  H1 H 0.00072 0.74697 0.53177 1.00000
  H2 H 0.68361 0.24800 0.74617 1.00000
  H3 H 0.68748 0.74815 0.25013 1.00000
  H4 H 0.00317 0.75318 0.97264 1.00000
  H5 H 0.99928 0.25303 0.46823 1.00000
  H6 H 0.31639 0.75200 0.25383 1.00000
  H7 H 0.31252 0.25185 0.74987 1.00000
  H8 H 0.99683 0.24682 0.02736 1.00000
  Au1 Au 0.00193 0.75014 0.25214 1.00000
  Au2 Au 0.99807 0.24986 0.74786 1.00000
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