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Rb3(H2Au)2

Alexandria ALEX

Alex-ID: agm005657972 · Space group: C2/c (#15)

Basic Information

Formula
Rb3(H2Au)2
Alex-ID
agm005657972
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
469.72
ų
Cell a
7.6874
Å
Cell b
7.9535
Å
Cell c
7.9535
Å
α angle
77.24
°
β angle
96.21
°
γ angle
96.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3(H2Au)2
Rb
6.00 · 33.3%
H
8.00 · 44.4%
Au
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0466
eV/atom
Formation energy
-0.2509
eV/atom
Corrected total energy
-49.3491
eV
Raw total energy
-49.3491
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4684
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_995_spg15

Decomposition

RbH RbH2Au RbAu

Computed at

2023-06-27 04:53:48.629242

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: agm005657972).

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 agm005657972
data_agm005657972
_cell_length_a     7.68743
_cell_length_b     7.95352
_cell_length_c     7.95352
_cell_angle_alpha  77.24080
_cell_angle_beta   96.21269
_cell_angle_gamma  96.21269
_cell_volume       469.71556
_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 0.03954 0.02549 0.24668 1.00000
  Rb2 Rb 0.46046 0.75332 0.97451 1.00000
  Rb3 Rb 0.96046 0.97451 0.75332 1.00000
  Rb4 Rb 0.53954 0.24668 0.02549 1.00000
  Rb5 Rb 0.25000 0.53135 0.46865 1.00000
  Rb6 Rb 0.75000 0.46865 0.53135 1.00000
  H1 H 0.38585 0.91422 0.26641 1.00000
  H2 H 0.11415 0.73359 0.08578 1.00000
  H3 H 0.61415 0.08578 0.73359 1.00000
  H4 H 0.88585 0.26641 0.91422 1.00000
  H5 H 0.22356 0.13625 0.51538 1.00000
  H6 H 0.27644 0.48462 0.86375 1.00000
  H7 H 0.77644 0.86375 0.48462 1.00000
  H8 H 0.72356 0.51538 0.13625 1.00000
  Au1 Au 0.42090 0.10600 0.61873 1.00000
  Au2 Au 0.07910 0.38127 0.89400 1.00000
  Au3 Au 0.57910 0.89400 0.38127 1.00000
  Au4 Au 0.92090 0.61873 0.10600 1.00000
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