Navigation

HEAS Data Platform · Materials Science Database

Rb2Sn2Sb3

Alexandria ALEX

Alex-ID: agm003308255 · Space group: P2_1/c (#14)

Basic Information

Formula
Rb2Sn2Sb3
Alex-ID
agm003308255
Elements
3
Sites
14
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
563.94
ų
Cell a
10.5356
Å
Cell b
7.6232
Å
Cell c
8.9375
Å
α angle
90.00
°
β angle
51.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Sn2Sb3
Rb
4.00 · 28.6%
Sn
4.00 · 28.6%
Sb
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1149
eV/atom
Formation energy
-0.1737
eV/atom
Corrected total energy
-47.0471
eV
Raw total energy
-47.0471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2350
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_451_spg14

Decomposition

RbSnSb Sb

Computed at

2022-02-03 22:26:39.543434

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: agm003308255).

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 agm003308255
data_agm003308255
_cell_length_a     10.53560
_cell_length_b     7.62318
_cell_length_c     8.93753
_cell_angle_alpha  90.00000
_cell_angle_beta   51.77922
_cell_angle_gamma  90.00000
_cell_volume       563.93936
_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 0.92622 0.58856 0.80321 1.00000
  Rb2 Rb 0.42622 0.91144 0.80321 1.00000
  Rb3 Rb 0.57378 0.08856 0.19679 1.00000
  Rb4 Rb 0.07378 0.41144 0.19679 1.00000
  Sn1 Sn 0.57735 0.42749 0.62262 1.00000
  Sn2 Sn 0.92265 0.92749 0.37738 1.00000
  Sn3 Sn 0.07735 0.07251 0.62262 1.00000
  Sn4 Sn 0.42265 0.57251 0.37738 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  Sb2 Sb 0.00000 0.00000 0.00000 1.00000
  Sb3 Sb 0.76679 0.19985 0.69059 1.00000
  Sb4 Sb 0.73321 0.69985 0.30941 1.00000
  Sb5 Sb 0.26679 0.30015 0.69059 1.00000
  Sb6 Sb 0.23321 0.80015 0.30941 1.00000
Get direct link