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Rb5Na

Alexandria ALEX

Alex-ID: agm032839712 · Space group: R-3m (#166)

Basic Information

Formula
Rb5Na
Alex-ID
agm032839712
Elements
2
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
498.83
ų
Cell a
8.5816
Å
Cell b
8.5816
Å
Cell c
8.5816
Å
α angle
65.34
°
β angle
65.34
°
γ angle
65.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5Na
Rb
5.00 · 83.3%
Na
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0381
eV/atom
Formation energy
0.0381
eV/atom
Corrected total energy
-5.9286
eV
Raw total energy
-5.9286
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0234
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_9_spg12

Decomposition

Na Rb

Computed at

2025-04-13 16:49:46

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: agm032839712).

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 agm032839712
data_agm032839712
_cell_length_a     8.58160
_cell_length_b     8.58160
_cell_length_c     8.58160
_cell_angle_alpha  65.33997
_cell_angle_beta   65.33997
_cell_angle_gamma  65.33997
_cell_volume       498.83201
_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 0.37600 0.37600 0.37600 1.00000
  Rb2 Rb 0.62400 0.62400 0.62400 1.00000
  Rb3 Rb 0.50000 0.00000 0.00000 1.00000
  Rb4 Rb 0.00000 0.00000 0.50000 1.00000
  Rb5 Rb 0.00000 0.50000 0.00000 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
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