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Rb4InSn4

Alexandria ALEX

Alex-ID: agm006029079 · Space group: I-42m (#121)

Basic Information

Formula
Rb4InSn4
Alex-ID
agm006029079
Elements
3
Sites
9
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
447.71
ų
Cell a
7.2966
Å
Cell b
9.8658
Å
Cell c
7.2966
Å
α angle
68.30
°
β angle
90.00
°
γ angle
111.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4InSn4
Rb
4.00 · 44.4%
In
1.00 · 11.1%
Sn
4.00 · 44.4%

Energy & Stability

Energy above hull
0.3308
eV/atom
Formation energy
0.0674
eV/atom
Corrected total energy
-22.0446
eV
Raw total energy
-22.0446
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2481
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C4_326_spg121

Decomposition

RbInSn RbSn

Computed at

2023-08-11 11:59:04.477693

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: agm006029079).

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 agm006029079
data_agm006029079
_cell_length_a     7.29658
_cell_length_b     9.86584
_cell_length_c     7.29658
_cell_angle_alpha  68.29733
_cell_angle_beta   89.99993
_cell_angle_gamma  111.70261
_cell_volume       447.70748
_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 0.19227 0.73694 0.45533 1.00000
  Rb2 Rb 0.54467 0.73694 0.80773 1.00000
  Rb3 Rb 0.45533 0.26306 0.54467 1.00000
  Rb4 Rb 0.80773 0.26306 0.19227 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.29262 0.29952 0.99311 1.00000
  Sn2 Sn 0.00689 0.29952 0.70738 1.00000
  Sn3 Sn 0.99311 0.70048 0.00689 1.00000
  Sn4 Sn 0.70738 0.70048 0.29262 1.00000
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