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RbNa3Au2

Alexandria ALEX

Alex-ID: agm005808519 · Space group: Immm (#71)

Basic Information

Formula
RbNa3Au2
Alex-ID
agm005808519
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
375.08
ų
Cell a
4.7278
Å
Cell b
9.6647
Å
Cell c
9.6538
Å
α angle
62.56
°
β angle
75.83
°
γ angle
75.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNa3Au2
Rb
2.00 · 16.7%
Na
6.00 · 50.0%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0577
eV/atom
Formation energy
-0.2081
eV/atom
Corrected total energy
-25.4564
eV
Raw total energy
-25.4564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0658
eV
DOS at Fermi level
4.2300
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_848_spg71

Decomposition

Na2Au Rb5Au3 Rb

Computed at

2023-08-22 22:08:42.747599

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: agm005808519).

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 agm005808519
data_agm005808519
_cell_length_a     4.72784
_cell_length_b     9.66473
_cell_length_c     9.65380
_cell_angle_alpha  62.55548
_cell_angle_beta   75.82589
_cell_angle_gamma  75.84226
_cell_volume       375.07693
_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 0.86154 0.13816 0.13876 1.00000
  Rb2 Rb 0.13846 0.86184 0.86124 1.00000
  Na1 Na 0.34024 0.47141 0.84810 1.00000
  Na2 Na 0.99990 0.33912 0.66108 1.00000
  Na3 Na 0.65934 0.15324 0.52807 1.00000
  Na4 Na 0.34066 0.84676 0.47193 1.00000
  Na5 Na 0.00010 0.66088 0.33892 1.00000
  Na6 Na 0.65976 0.52859 0.15190 1.00000
  Au1 Au 0.49993 0.14140 0.85875 1.00000
  Au2 Au 0.50007 0.85860 0.14125 1.00000
  Au3 Au 0.82448 0.67501 0.67604 1.00000
  Au4 Au 0.17552 0.32499 0.32396 1.00000
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