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RbNa2(SnSb)2

Alexandria ALEX

Alex-ID: agm004555464 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
RbNa2(SnSb)2
Alex-ID
agm004555464
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
240.78
ų
Cell a
5.3705
Å
Cell b
5.3696
Å
Cell c
10.1300
Å
α angle
105.40
°
β angle
90.00
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNa2(SnSb)2
Rb
1.00 · 14.3%
Na
2.00 · 28.6%
Sn
2.00 · 28.6%
Sb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0892
eV/atom
Formation energy
-0.2413
eV/atom
Corrected total energy
-21.5449
eV
Raw total energy
-21.5449
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8950
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

Rb4Sn23 Na5SnSb3 Na8SnSb4 RbSnSb

Computed at

2022-06-22 07:54:44.763317

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: agm004555464).

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 agm004555464
data_agm004555464
_cell_length_a     5.37049
_cell_length_b     5.36961
_cell_length_c     10.13004
_cell_angle_alpha  105.40297
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00548
_cell_volume       240.78038
_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 0.00000 0.00000 0.00000 1.00000
  Na1 Na 0.13812 0.27625 0.41513 1.00000
  Na2 Na 0.86188 0.72375 0.58487 1.00000
  Sn1 Sn 0.56074 0.12148 0.68164 1.00000
  Sn2 Sn 0.43926 0.87852 0.31836 1.00000
  Sb1 Sb 0.75493 0.50986 0.26561 1.00000
  Sb2 Sb 0.24507 0.49014 0.73439 1.00000
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