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Rb5Na2Au

Alexandria ALEX

Alex-ID: agm005997086 · Space group: Cmcm (#63)

Basic Information

Formula
Rb5Na2Au
Alex-ID
agm005997086
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
969.51
ų
Cell a
4.8712
Å
Cell b
7.4685
Å
Cell c
28.1905
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5Na2Au
Rb
10.00 · 62.5%
Na
4.00 · 25.0%
Au
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0536
eV/atom
Formation energy
-0.0522
eV/atom
Corrected total energy
-22.3418
eV
Raw total energy
-22.3418
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
10.5559
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_430_spg63

Decomposition

Na2Au Rb

Computed at

2023-08-29 04:44:52

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: agm005997086).

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 agm005997086
data_agm005997086
_cell_length_a     4.87115
_cell_length_b     7.46850
_cell_length_c     28.19050
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.03304
_cell_volume       969.50810
_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 0.90116 0.80231 0.87097 1.00000
  Rb2 Rb 0.90116 0.80231 0.62903 1.00000
  Rb3 Rb 0.36554 0.73107 0.45315 1.00000
  Rb4 Rb 0.36554 0.73107 0.04685 1.00000
  Rb5 Rb 0.50247 0.00495 0.25000 1.00000
  Rb6 Rb 0.49753 0.99505 0.75000 1.00000
  Rb7 Rb 0.63446 0.26893 0.54685 1.00000
  Rb8 Rb 0.63446 0.26893 0.95315 1.00000
  Rb9 Rb 0.09884 0.19769 0.12903 1.00000
  Rb10 Rb 0.09884 0.19769 0.37097 1.00000
  Na1 Na 0.78639 0.57277 0.30862 1.00000
  Na2 Na 0.78639 0.57277 0.19138 1.00000
  Na3 Na 0.21361 0.42723 0.69138 1.00000
  Na4 Na 0.21361 0.42723 0.80862 1.00000
  Au1 Au 0.79160 0.58321 0.75000 1.00000
  Au2 Au 0.20840 0.41679 0.25000 1.00000
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