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Rb3(InSn)4

Alexandria ALEX

Alex-ID: agm009705398 · Space group: Immm (#71)

Basic Information

Formula
Rb3(InSn)4
Alex-ID
agm009705398
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
390.38
ų
Cell a
9.8837
Å
Cell b
9.8837
Å
Cell c
9.8837
Å
α angle
145.35
°
β angle
134.16
°
γ angle
58.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3(InSn)4
Rb
3.00 · 27.3%
In
4.00 · 36.4%
Sn
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1376
eV/atom
Formation energy
-0.0467
eV/atom
Corrected total energy
-30.5065
eV
Raw total energy
-30.5065
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1631
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_1_spg71

Decomposition

Rb(InSn)2 RbInSn

Computed at

2024-03-31 21:43:22

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: agm009705398).

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 agm009705398
data_agm009705398
_cell_length_a     9.88372
_cell_length_b     9.88372
_cell_length_c     9.88372
_cell_angle_alpha  145.35269
_cell_angle_beta   134.15552
_cell_angle_gamma  58.71633
_cell_volume       390.38303
_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 0.36713 0.86713 0.50000 1.00000
  Rb2 Rb 0.63287 0.13287 0.50000 1.00000
  Rb3 Rb 0.00000 0.00000 0.00000 1.00000
  In1 In 0.78644 0.78644 0.00000 1.00000
  In2 In 0.21356 0.21356 0.00000 1.00000
  In3 In 0.68484 0.50000 0.18484 1.00000
  In4 In 0.31516 0.50000 0.81516 1.00000
  Sn1 Sn 0.35490 0.66242 0.69248 1.00000
  Sn2 Sn 0.03006 0.33758 0.69248 1.00000
  Sn3 Sn 0.64510 0.33758 0.30752 1.00000
  Sn4 Sn 0.96994 0.66242 0.30752 1.00000
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