Navigation

HEAS Data Platform · Materials Science Database

Rb3Zn2H8Au

Alexandria ALEX

Alex-ID: agm006780907 · Space group: P-3m1 (#164)

Basic Information

Formula
Rb3Zn2H8Au
Alex-ID
agm006780907
Elements
4
Sites
14
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
222.74
ų
Cell a
5.7709
Å
Cell b
5.7709
Å
Cell c
7.7227
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Zn2H8Au
Rb
3.00 · 21.4%
Zn
2.00 · 14.3%
H
8.00 · 57.1%
Au
1.00 · 7.1%

Energy & Stability

Energy above hull
0.1197
eV/atom
Formation energy
-0.1502
eV/atom
Corrected total energy
-36.7569
eV
Raw total energy
-36.7569
eV

Electronic Structure

Indirect band gap
0.5471
eV
Direct band gap
0.6946
eV
DOS at Fermi level
-0.0435
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D8_18_spg164

Decomposition

Zn2Au RbH6Au Rb2ZnH4 ZnAu

Computed at

2025-05-28 05:50:42

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: agm006780907).

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 agm006780907
data_agm006780907
_cell_length_a     5.77091
_cell_length_b     5.77091
_cell_length_c     7.72271
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       222.73543
_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 0.33333 0.66667 0.18684 1.00000
  Rb2 Rb 0.66667 0.33333 0.81316 1.00000
  Rb3 Rb 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.33333 0.66667 0.75907 1.00000
  Zn2 Zn 0.66667 0.33333 0.24093 1.00000
  H1 H 0.33333 0.66667 0.54844 1.00000
  H2 H 0.66667 0.33333 0.45156 1.00000
  H3 H 0.17287 0.82713 0.84777 1.00000
  H4 H 0.82713 0.17287 0.15223 1.00000
  H5 H 0.17287 0.34573 0.84777 1.00000
  H6 H 0.82713 0.65427 0.15223 1.00000
  H7 H 0.65427 0.82713 0.84777 1.00000
  H8 H 0.34573 0.17287 0.15223 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
Get direct link