Navigation

HEAS Data Platform · Materials Science Database

Rb3Sn2Sb3

Alexandria ALEX

Alex-ID: agm005575652 · Space group: Cmcm (#63)

Basic Information

Formula
Rb3Sn2Sb3
Alex-ID
agm005575652
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
660.31
ų
Cell a
5.3068
Å
Cell b
8.2411
Å
Cell c
15.9476
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Sn2Sb3
Rb
6.00 · 37.5%
Sn
4.00 · 25.0%
Sb
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1244
eV/atom
Formation energy
-0.2353
eV/atom
Corrected total energy
-50.3152
eV
Raw total energy
-50.3152
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0833
eV
DOS at Fermi level
8.2893
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_82_spg63

Decomposition

RbSnSb RbSb

Computed at

2023-06-06 05:05:06.542183

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: agm005575652).

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 agm005575652
data_agm005575652
_cell_length_a     5.30680
_cell_length_b     8.24105
_cell_length_c     15.94765
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.78232
_cell_volume       660.30905
_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 0.64499 0.28998 0.99878 1.00000
  Rb2 Rb 0.35501 0.71002 0.49878 1.00000
  Rb3 Rb 0.64499 0.28998 0.50122 1.00000
  Rb4 Rb 0.35501 0.71002 0.00122 1.00000
  Rb5 Rb 0.45381 0.90761 0.25000 1.00000
  Rb6 Rb 0.54619 0.09239 0.75000 1.00000
  Sn1 Sn 0.84378 0.68755 0.65679 1.00000
  Sn2 Sn 0.15622 0.31245 0.15679 1.00000
  Sn3 Sn 0.84378 0.68755 0.84321 1.00000
  Sn4 Sn 0.15622 0.31245 0.34321 1.00000
  Sb1 Sb 0.98239 0.96477 0.08892 1.00000
  Sb2 Sb 0.01761 0.03523 0.58892 1.00000
  Sb3 Sb 0.98239 0.96477 0.41108 1.00000
  Sb4 Sb 0.01761 0.03523 0.91108 1.00000
  Sb5 Sb 0.71135 0.42270 0.25000 1.00000
  Sb6 Sb 0.28865 0.57730 0.75000 1.00000
Get direct link