Navigation

HEAS Data Platform · Materials Science Database

RbIn3Sn2

Alexandria ALEX

Alex-ID: agm005670126 · Space group: C2/m (#12)

Basic Information

Formula
RbIn3Sn2
Alex-ID
agm005670126
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
380.82
ų
Cell a
5.5161
Å
Cell b
9.5670
Å
Cell c
10.3021
Å
α angle
47.34
°
β angle
74.47
°
γ angle
73.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbIn3Sn2
Rb
2.00 · 16.7%
In
6.00 · 50.0%
Sn
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0574
eV/atom
Formation energy
-0.0669
eV/atom
Corrected total energy
-35.3671
eV
Raw total energy
-35.3671
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
4.3280
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2900_spg12

Decomposition

Rb(InSn)2 In

Computed at

2023-08-24 13:12:14.320156

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: agm005670126).

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 agm005670126
data_agm005670126
_cell_length_a     5.51614
_cell_length_b     9.56700
_cell_length_c     10.30209
_cell_angle_alpha  47.34212
_cell_angle_beta   74.47138
_cell_angle_gamma  73.24439
_cell_volume       380.82043
_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 0.87301 0.07845 0.17553 1.00000
  Rb2 Rb 0.12699 0.92155 0.82447 1.00000
  In1 In 0.31545 0.46672 0.90238 1.00000
  In2 In 0.95075 0.41275 0.68575 1.00000
  In3 In 0.65673 0.18080 0.50575 1.00000
  In4 In 0.34327 0.81920 0.49425 1.00000
  In5 In 0.04925 0.58725 0.31425 1.00000
  In6 In 0.68455 0.53328 0.09762 1.00000
  Sn1 Sn 0.49041 0.20117 0.81802 1.00000
  Sn2 Sn 0.50959 0.79883 0.18198 1.00000
  Sn3 Sn 0.78539 0.72612 0.70309 1.00000
  Sn4 Sn 0.21461 0.27388 0.29691 1.00000
Get direct link