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RbGeH6Au

Alexandria ALEX

Alex-ID: agm007666222 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
RbGeH6Au
Alex-ID
agm007666222
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
166.11
ų
Cell a
4.6754
Å
Cell b
5.3819
Å
Cell c
7.7038
Å
α angle
103.92
°
β angle
117.76
°
γ angle
86.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbGeH6Au
Rb
1.00 · 11.1%
Ge
1.00 · 11.1%
H
6.00 · 66.7%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0634
eV/atom
Formation energy
-0.1184
eV/atom
Corrected total energy
-29.3663
eV
Raw total energy
-29.3663
eV

Electronic Structure

Indirect band gap
3.0021
eV
Direct band gap
3.1177
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_127_spg1

Decomposition

RbH6Au Ge

Computed at

2024-02-09 12:23:04

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: agm007666222).

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 agm007666222
data_agm007666222
_cell_length_a     4.67540
_cell_length_b     5.38190
_cell_length_c     7.70385
_cell_angle_alpha  103.91533
_cell_angle_beta   117.76375
_cell_angle_gamma  86.95190
_cell_volume       166.10642
_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 0.64109 0.66337 0.20799 1.00000
  Ge1 Ge 0.22550 0.19926 0.67801 1.00000
  H1 H 0.94638 0.82250 0.98737 1.00000
  H2 H 0.45492 0.42566 0.72177 1.00000
  H3 H 0.33360 0.94748 0.58931 1.00000
  H4 H 0.21925 0.40750 0.28451 1.00000
  H5 H 0.87826 0.23891 0.52427 1.00000
  H6 H 0.21900 0.17892 0.87418 1.00000
  Au1 Au 0.08187 0.11658 0.13253 1.00000
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