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Rb3In5Sn6

Alexandria ALEX

Alex-ID: agm005705735 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Rb3In5Sn6
Alex-ID
agm005705735
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
955.09
ų
Cell a
4.9410
Å
Cell b
13.1186
Å
Cell c
14.7349
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3In5Sn6
Rb
6.00 · 21.4%
In
10.00 · 35.7%
Sn
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0604
eV/atom
Formation energy
-0.0978
eV/atom
Corrected total energy
-84.2741
eV
Raw total energy
-84.2740
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0712
eV
DOS at Fermi level
9.1739
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_15_spg59

Decomposition

Rb(InSn)2 RbInSn Rb4Sn23

Computed at

2023-06-30 16:05:42.271451

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: agm005705735).

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 agm005705735
data_agm005705735
_cell_length_a     4.94097
_cell_length_b     13.11862
_cell_length_c     14.73487
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99898
_cell_angle_gamma  90.00000
_cell_volume       955.09443
_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 1.00000 0.25830 0.65473 1.00000
  Rb2 Rb 0.50000 0.74170 0.15473 1.00000
  Rb3 Rb 0.50000 0.74170 0.84527 1.00000
  Rb4 Rb 0.00000 0.24907 0.00000 1.00000
  Rb5 Rb 0.50000 0.75093 0.50000 1.00000
  Rb6 Rb 0.00000 0.25830 0.34527 1.00000
  In1 In 1.00000 0.50746 0.85658 1.00000
  In2 In 0.00000 0.85854 0.67416 1.00000
  In3 In 0.00000 0.85461 0.00000 1.00000
  In4 In 0.50000 0.49254 0.64342 1.00000
  In5 In 0.50000 0.14539 0.50000 1.00000
  In6 In 0.00000 0.50746 0.14342 1.00000
  In7 In 0.50000 0.49254 0.35658 1.00000
  In8 In 1.00000 0.85854 0.32584 1.00000
  In9 In 0.50000 0.14146 0.82584 1.00000
  In10 In 0.50000 0.14146 0.17416 1.00000
  Sn1 Sn 1.00000 0.00417 0.83720 1.00000
  Sn2 Sn 0.50000 0.99583 0.66280 1.00000
  Sn3 Sn 0.50000 0.37000 0.82291 1.00000
  Sn4 Sn 0.50000 0.49439 0.00000 1.00000
  Sn5 Sn 0.00000 0.50561 0.50000 1.00000
  Sn6 Sn 1.00000 0.63000 0.67709 1.00000
  Sn7 Sn 0.00000 0.63000 0.32291 1.00000
  Sn8 Sn 0.50000 0.00746 0.00000 1.00000
  Sn9 Sn 0.00000 0.00417 0.16280 1.00000
  Sn10 Sn 0.50000 0.37000 0.17709 1.00000
  Sn11 Sn 0.00000 0.99254 0.50000 1.00000
  Sn12 Sn 0.50000 0.99583 0.33720 1.00000
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