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Rb5Na

Alexandria ALEX

Alex-ID: agm015773356 · Space group: C2/c (#15)

Basic Information

Formula
Rb5Na
Alex-ID
agm015773356
Elements
2
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
991.69
ų
Cell a
8.0740
Å
Cell b
11.7629
Å
Cell c
11.8401
Å
α angle
112.44
°
β angle
99.97
°
γ angle
99.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5Na
Rb
10.00 · 83.3%
Na
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0252
eV/atom
Formation energy
0.0252
eV/atom
Corrected total energy
-12.0114
eV
Raw total energy
-12.0114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0205
eV
DOS at Fermi level
9.2051
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_1728_spg15

Decomposition

Na Rb

Computed at

2025-03-12 01:48:50

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: agm015773356).

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 agm015773356
data_agm015773356
_cell_length_a     8.07397
_cell_length_b     11.76286
_cell_length_c     11.84013
_cell_angle_alpha  112.43999
_cell_angle_beta   99.96569
_cell_angle_gamma  99.18946
_cell_volume       991.68598
_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 0.74929 0.60661 0.39625 1.00000
  Rb2 Rb 0.25071 0.39339 0.60375 1.00000
  Rb3 Rb 0.86634 0.63034 0.81771 1.00000
  Rb4 Rb 0.06298 0.92420 0.29123 1.00000
  Rb5 Rb 0.63550 0.18189 0.36532 1.00000
  Rb6 Rb 0.44080 0.70931 0.07285 1.00000
  Rb7 Rb 0.55920 0.29069 0.92715 1.00000
  Rb8 Rb 0.36450 0.81811 0.63468 1.00000
  Rb9 Rb 0.93702 0.07580 0.70877 1.00000
  Rb10 Rb 0.13366 0.36966 0.18229 1.00000
  Na1 Na 0.24691 0.00072 0.99864 1.00000
  Na2 Na 0.75309 0.99928 0.00136 1.00000
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