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Rb(NaAu)6

Alexandria ALEX

Alex-ID: agm006097909 · Space group: Immm (#71)

Basic Information

Formula
Rb(NaAu)6
Alex-ID
agm006097909
Elements
3
Sites
13
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
304.75
ų
Cell a
5.7103
Å
Cell b
7.8449
Å
Cell c
7.8449
Å
α angle
83.86
°
β angle
68.66
°
γ angle
68.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(NaAu)6
Rb
1.00 · 7.7%
Na
6.00 · 46.2%
Au
6.00 · 46.2%

Energy & Stability

Energy above hull
0.0311
eV/atom
Formation energy
-0.2919
eV/atom
Corrected total energy
-32.3404
eV
Raw total energy
-32.3404
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6923
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C6_7_spg71

Decomposition

NaAu Na2Au RbAu

Computed at

2023-08-07 15:25:38.184480

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: agm006097909).

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 agm006097909
data_agm006097909
_cell_length_a     5.71030
_cell_length_b     7.84495
_cell_length_c     7.84495
_cell_angle_alpha  83.85723
_cell_angle_beta   68.65718
_cell_angle_gamma  68.65718
_cell_volume       304.74938
_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 0.00000 0.00000 0.00000 1.00000
  Na1 Na 0.34957 0.65043 0.65043 1.00000
  Na2 Na 0.65043 0.34957 0.34957 1.00000
  Na3 Na 0.00000 0.33405 0.66595 1.00000
  Na4 Na 1.00000 0.66595 0.33405 1.00000
  Na5 Na 0.31166 0.18834 0.18834 1.00000
  Na6 Na 0.68834 0.81166 0.81166 1.00000
  Au1 Au 0.00000 0.50000 0.00000 1.00000
  Au2 Au 0.50000 0.50000 0.00000 1.00000
  Au3 Au 0.00000 0.00000 0.50000 1.00000
  Au4 Au 0.50000 0.00000 0.50000 1.00000
  Au5 Au 0.50000 0.76187 0.23813 1.00000
  Au6 Au 0.50000 0.23813 0.76187 1.00000
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