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Rb2In3Ga4Sn

Alexandria ALEX

Alex-ID: agm004526322 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
Rb2In3Ga4Sn
Alex-ID
agm004526322
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
282.47
ų
Cell a
4.8552
Å
Cell b
4.8552
Å
Cell c
11.9827
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2In3Ga4Sn
Rb
2.00 · 20.0%
In
3.00 · 30.0%
Ga
4.00 · 40.0%
Sn
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0366
eV/atom
Formation energy
-0.0990
eV/atom
Corrected total energy
-27.3539
eV
Raw total energy
-27.3539
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7560
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

RbIn3Sn RbGa3 RbGa7

Computed at

2022-06-21 05:41:29.064161

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: agm004526322).

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 agm004526322
data_agm004526322
_cell_length_a     4.85518
_cell_length_b     4.85518
_cell_length_c     11.98274
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       282.46614
_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 0.50000 0.00000 0.24750 1.00000
  Rb2 Rb 0.00000 0.50000 0.75250 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  In2 In 0.50000 0.00000 0.87137 1.00000
  In3 In 0.00000 0.50000 0.12863 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ga2 Ga 0.00000 0.00000 0.00000 1.00000
  Ga3 Ga 0.50000 0.00000 0.63630 1.00000
  Ga4 Ga 0.00000 0.50000 0.36370 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
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