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Rb2Na5Sn

Alexandria ALEX

Alex-ID: agm003469867 · Space group: Cm (#8)

Basic Information

Formula
Rb2Na5Sn
Alex-ID
agm003469867
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
355.16
ų
Cell a
7.2853
Å
Cell b
8.8462
Å
Cell c
8.9108
Å
α angle
132.16
°
β angle
114.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Na5Sn
Rb
2.00 · 25.0%
Na
5.00 · 62.5%
Sn
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0746
eV/atom
Formation energy
-0.0188
eV/atom
Corrected total energy
-12.6833
eV
Raw total energy
-12.6833
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2298
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_668_spg8

Decomposition

Na15Sn4 Rb Na

Computed at

2022-05-02 18:20:38.720486

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: agm003469867).

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 agm003469867
data_agm003469867
_cell_length_a     7.28533
_cell_length_b     8.84617
_cell_length_c     8.91079
_cell_angle_alpha  132.15606
_cell_angle_beta   114.12731
_cell_angle_gamma  89.99959
_cell_volume       355.15571
_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 0.29762 0.64723 0.59522 1.00000
  Rb2 Rb 0.71974 0.31152 0.43950 1.00000
  Na1 Na 0.70465 0.24173 0.90026 1.00000
  Na2 Na 0.19560 0.24171 0.90024 1.00000
  Na3 Na 0.84946 0.79692 0.14287 1.00000
  Na4 Na 0.29341 0.79691 0.14286 1.00000
  Na5 Na 0.72289 0.74868 0.44579 1.00000
  Sn1 Sn 0.99363 0.99231 0.98726 1.00000
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