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Rb3H3Au

Alexandria ALEX

Alex-ID: agm003546752 · Space group: P6_3/m (#176)

Alexandria Database API

Basic Information

Formula
Rb3H3Au
Alex-ID
agm003546752
Elements
3
Sites
14
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
408.62
ų
Cell a
5.7289
Å
Cell b
9.0752
Å
Cell c
9.0752
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3H3Au
Rb
6.00 · 42.9%
H
6.00 · 42.9%
Au
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0585
eV/atom
Formation energy
-0.2071
eV/atom
Corrected total energy
-34.6982
eV
Raw total energy
-34.6982
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
4.4509
Total magnetisation
0.2918
μB

Additional Information

Prototype ID

AB3C3_42_spg176

Decomposition

RbH RbH2Au RbAu

Computed at

2022-03-24 17:28:56.817616

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: agm003546752).

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 agm003546752
data_agm003546752
_cell_length_a     5.72892
_cell_length_b     9.07523
_cell_length_c     9.07523
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       408.61913
_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 0.75000 0.71208 0.62713 1.00000
  Rb2 Rb 0.75000 0.37287 0.08495 1.00000
  Rb3 Rb 0.75000 0.91505 0.28792 1.00000
  Rb4 Rb 0.25000 0.28792 0.37287 1.00000
  Rb5 Rb 0.25000 0.62713 0.91505 1.00000
  Rb6 Rb 0.25000 0.08495 0.71208 1.00000
  H1 H 0.25000 0.68545 0.53487 1.00000
  H2 H 0.25000 0.46513 0.15058 1.00000
  H3 H 0.25000 0.84942 0.31455 1.00000
  H4 H 0.75000 0.31455 0.46513 1.00000
  H5 H 0.75000 0.53487 0.84942 1.00000
  H6 H 0.75000 0.15058 0.68545 1.00000
  Au1 Au 0.25000 0.66667 0.33333 1.00000
  Au2 Au 0.75000 0.33333 0.66667 1.00000
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