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Rb6Na

Alexandria ALEX

Alex-ID: agm078579136 · Space group: C2/m (#12)

Basic Information

Formula
Rb6Na
Alex-ID
agm078579136
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
575.01
ų
Cell a
5.2498
Å
Cell b
8.9039
Å
Cell c
13.9157
Å
α angle
87.64
°
β angle
112.15
°
γ angle
106.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb6Na
Rb
6.00 · 85.7%
Na
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0172
eV/atom
Formation energy
0.0172
eV/atom
Corrected total energy
-7.0042
eV
Raw total energy
-7.0042
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0678
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6_2_spg12

Decomposition

Na Rb

Computed at

2025-05-06 15:29:33

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: agm078579136).

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 agm078579136
data_agm078579136
_cell_length_a     5.24984
_cell_length_b     8.90392
_cell_length_c     13.91566
_cell_angle_alpha  87.64409
_cell_angle_beta   112.14821
_cell_angle_gamma  106.81751
_cell_volume       575.01390
_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 0.16757 0.84063 0.24578 1.00000
  Rb2 Rb 0.83304 0.16004 0.75441 1.00000
  Rb3 Rb 0.07298 0.26981 0.43833 1.00000
  Rb4 Rb 0.92548 0.72893 0.56134 1.00000
  Rb5 Rb 0.68741 0.63005 0.87149 1.00000
  Rb6 Rb 0.31356 0.37083 0.12847 1.00000
  Na1 Na 0.49995 0.99970 0.00017 1.00000
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