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RbAu

Alexandria ALEX

Alex-ID: agm088043301 · Space group: I4_1/amd (#141)

Basic Information

Formula
RbAu
Alex-ID
agm088043301
Elements
2
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
306.81
ų
Cell a
10.8844
Å
Cell b
10.8844
Å
Cell c
10.8844
Å
α angle
150.77
°
β angle
150.77
°
γ angle
41.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbAu
Rb
4.00 · 50.0%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0161
eV/atom
Formation energy
-0.2876
eV/atom
Corrected total energy
-19.2809
eV
Raw total energy
-19.2809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0221
eV
DOS at Fermi level
3.5062
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_574_spg71

Decomposition

RbAu

Computed at

2025-03-23 07:15:21

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: agm088043301).

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 agm088043301
data_agm088043301
_cell_length_a     10.88444
_cell_length_b     10.88444
_cell_length_c     10.88444
_cell_angle_alpha  150.76787
_cell_angle_beta   150.76787
_cell_angle_gamma  41.81541
_cell_volume       306.81248
_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 0.20959 0.20959 0.00000 1.00000
  Rb2 Rb 0.95959 0.45959 0.50000 1.00000
  Rb3 Rb 0.54041 0.04041 0.50000 1.00000
  Rb4 Rb 0.79041 0.79041 0.00000 1.00000
  Au1 Au 0.87500 0.62500 0.25000 1.00000
  Au2 Au 0.37500 0.62500 0.25000 1.00000
  Au3 Au 0.37500 0.62500 0.75000 1.00000
  Au4 Au 0.37500 0.12500 0.75000 1.00000
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