Navigation

HEAS Data Platform · Materials Science Database

Rb3(SnSb)2

Alexandria ALEX

Alex-ID: agm005560596 · Space group: Pbcm (#57)

Alexandria Database API

Basic Information

Formula
Rb3(SnSb)2
Alex-ID
agm005560596
Elements
3
Sites
28
Space group
Pbcm (#57)
Crystal system
orthorhombic
Volume
1,171.43
ų
Cell a
7.0837
Å
Cell b
10.4219
Å
Cell c
15.8675
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3(SnSb)2
Rb
12.00 · 42.9%
Sn
8.00 · 28.6%
Sb
8.00 · 28.6%

Energy & Stability

Energy above hull
0.1024
eV/atom
Formation energy
-0.2484
eV/atom
Corrected total energy
-83.5666
eV
Raw total energy
-83.5666
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
16.0254
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_13_spg57

Decomposition

Rb8SnSb4 RbSn RbSnSb

Computed at

2023-06-09 18:27:29.040540

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: agm005560596).

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 agm005560596
data_agm005560596
_cell_length_a     7.08375
_cell_length_b     10.42191
_cell_length_c     15.86746
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1171.43326
_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 0.11199 0.63761 0.11024 1.00000
  Rb2 Rb 0.88801 0.36239 0.61024 1.00000
  Rb3 Rb 0.88801 0.13761 0.38976 1.00000
  Rb4 Rb 0.11199 0.86239 0.88976 1.00000
  Rb5 Rb 0.88801 0.36239 0.88976 1.00000
  Rb6 Rb 0.11199 0.63761 0.38976 1.00000
  Rb7 Rb 0.11199 0.86239 0.61024 1.00000
  Rb8 Rb 0.88801 0.13761 0.11024 1.00000
  Rb9 Rb 0.33183 0.27864 0.25000 1.00000
  Rb10 Rb 0.66817 0.72136 0.75000 1.00000
  Rb11 Rb 0.66817 0.77864 0.25000 1.00000
  Rb12 Rb 0.33183 0.22136 0.75000 1.00000
  Sn1 Sn 0.63237 0.46633 0.07896 1.00000
  Sn2 Sn 0.36763 0.53367 0.57896 1.00000
  Sn3 Sn 0.36763 0.96633 0.42104 1.00000
  Sn4 Sn 0.63237 0.03367 0.92104 1.00000
  Sn5 Sn 0.36763 0.53367 0.92104 1.00000
  Sn6 Sn 0.63237 0.46633 0.42104 1.00000
  Sn7 Sn 0.63237 0.03367 0.57896 1.00000
  Sn8 Sn 0.36763 0.96633 0.07896 1.00000
  Sb1 Sb 0.39831 0.25000 0.00000 1.00000
  Sb2 Sb 0.60169 0.75000 0.50000 1.00000
  Sb3 Sb 0.60169 0.75000 0.00000 1.00000
  Sb4 Sb 0.39831 0.25000 0.50000 1.00000
  Sb5 Sb 0.79657 0.43207 0.25000 1.00000
  Sb6 Sb 0.20343 0.56793 0.75000 1.00000
  Sb7 Sb 0.20343 0.93207 0.25000 1.00000
  Sb8 Sb 0.79657 0.06793 0.75000 1.00000
Get direct link