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RbIn2

Alexandria ALEX

Alex-ID: agm005540928 · Space group: P4/nmm (#129)

Basic Information

Formula
RbIn2
Alex-ID
agm005540928
Elements
2
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
226.74
ų
Cell a
5.0286
Å
Cell b
5.0286
Å
Cell c
8.9667
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbIn2
Rb
2.00 · 33.3%
In
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0370
eV/atom
Formation energy
-0.0812
eV/atom
Corrected total energy
-13.5007
eV
Raw total energy
-13.5007
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0140
eV
DOS at Fermi level
3.5574
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_82_spg129

Decomposition

RbIn4 Rb8In11

Computed at

2023-05-28 13:37:37.398304

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: agm005540928).

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 agm005540928
data_agm005540928
_cell_length_a     5.02862
_cell_length_b     5.02862
_cell_length_c     8.96670
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       226.74112
_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 0.25000 0.25000 0.65860 1.00000
  Rb2 Rb 0.75000 0.75000 0.34140 1.00000
  In1 In 0.75000 0.25000 0.00000 1.00000
  In2 In 0.25000 0.75000 0.00000 1.00000
  In3 In 0.25000 0.25000 0.20265 1.00000
  In4 In 0.75000 0.75000 0.79735 1.00000
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