Navigation

HEAS Data Platform · Materials Science Database

Rb(H3Au)2

Alexandria ALEX

Alex-ID: agm007665115 · Space group: P1 (#1)

Basic Information

Formula
Rb(H3Au)2
Alex-ID
agm007665115
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
128.31
ų
Cell a
3.6110
Å
Cell b
5.8709
Å
Cell c
6.5360
Å
α angle
111.73
°
β angle
90.32
°
γ angle
94.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(H3Au)2
Rb
1.00 · 11.1%
H
6.00 · 66.7%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1595
eV/atom
Formation energy
-0.0223
eV/atom
Corrected total energy
-27.1612
eV
Raw total energy
-27.1612
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1049
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1497_spg147

Decomposition

RbH6Au Au

Computed at

2025-05-27 04:57:45

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: agm007665115).

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 agm007665115
data_agm007665115
_cell_length_a     3.61099
_cell_length_b     5.87091
_cell_length_c     6.53596
_cell_angle_alpha  111.73245
_cell_angle_beta   90.31833
_cell_angle_gamma  94.10639
_cell_volume       128.30510
_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 0.96135 0.85199 0.97498 1.00000
  H1 H 0.93733 0.69512 0.38568 1.00000
  H2 H 0.48619 0.10249 0.34055 1.00000
  H3 H 0.41257 0.39167 0.88596 1.00000
  H4 H 0.43171 0.51301 0.57861 1.00000
  H5 H 0.41601 0.51399 0.14770 1.00000
  H6 H 0.46661 0.96606 0.66872 1.00000
  Au1 Au 0.44047 0.71856 0.40173 1.00000
  Au2 Au 0.44784 0.24717 0.61588 1.00000
Get direct link