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Rb2H5Au2

Alexandria ALEX

Alex-ID: agm007312928 · Space group: I4/mcm (#140)

Basic Information

Formula
Rb2H5Au2
Alex-ID
agm007312928
Elements
3
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
298.79
ų
Cell a
8.4467
Å
Cell b
8.4467
Å
Cell c
6.4916
Å
α angle
67.40
°
β angle
67.40
°
γ angle
45.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2H5Au2
Rb
4.00 · 22.2%
H
10.00 · 55.6%
Au
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0706
eV/atom
Formation energy
-0.2233
eV/atom
Corrected total energy
-53.3961
eV
Raw total energy
-53.3961
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1790
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_129_spg46

Decomposition

RbH4Au RbH2Au

Computed at

2024-02-10 14:57:16

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: agm007312928).

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 agm007312928
data_agm007312928
_cell_length_a     8.44666
_cell_length_b     8.44666
_cell_length_c     6.49160
_cell_angle_alpha  67.40357
_cell_angle_beta   67.40357
_cell_angle_gamma  45.19427
_cell_volume       298.79330
_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 0.11109 0.61114 0.35154 1.00000
  Rb2 Rb 0.86100 0.36123 0.60165 1.00000
  Rb3 Rb 0.61114 0.11109 0.85154 1.00000
  Rb4 Rb 0.36123 0.86100 0.10165 1.00000
  H1 H 0.67841 0.81463 0.28418 1.00000
  H2 H 0.17854 0.31450 0.14815 1.00000
  H3 H 0.81463 0.67841 0.78418 1.00000
  H4 H 0.31450 0.17854 0.64815 1.00000
  H5 H 0.04373 0.90771 0.91892 1.00000
  H6 H 0.86126 0.36096 0.10151 1.00000
  H7 H 0.90771 0.04373 0.41892 1.00000
  H8 H 0.36096 0.86126 0.60151 1.00000
  H9 H 0.40762 0.54379 0.55500 1.00000
  H10 H 0.54379 0.40762 0.05500 1.00000
  Au1 Au 0.99451 0.49435 0.96824 1.00000
  Au2 Au 0.49435 0.99451 0.46824 1.00000
  Au3 Au 0.22776 0.72785 0.73485 1.00000
  Au4 Au 0.72785 0.22776 0.23485 1.00000
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