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Rb5AlIn6

Alexandria ALEX

Alex-ID: agm006136168 · Space group: C2/m (#12)

Basic Information

Formula
Rb5AlIn6
Alex-ID
agm006136168
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
538.39
ų
Cell a
9.1648
Å
Cell b
7.8112
Å
Cell c
9.3858
Å
α angle
65.41
°
β angle
78.65
°
γ angle
61.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5AlIn6
Al
1.00 · 8.3%
Rb
5.00 · 41.7%
In
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0871
eV/atom
Formation energy
-0.0279
eV/atom
Corrected total energy
-25.5356
eV
Raw total energy
-25.5356
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0952
eV
DOS at Fermi level
1.8464
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_132_spg12

Decomposition

Rb8In11 Rb Al

Computed at

2023-08-18 02:13:32.590208

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: agm006136168).

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 agm006136168
data_agm006136168
_cell_length_a     9.16476
_cell_length_b     7.81120
_cell_length_c     9.38582
_cell_angle_alpha  65.41030
_cell_angle_beta   78.65478
_cell_angle_gamma  61.78727
_cell_volume       538.39011
_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
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Rb1 Rb 0.50000 0.22131 0.55738 1.00000
  Rb2 Rb 0.00000 0.64325 0.71349 1.00000
  Rb3 Rb 1.00000 0.35675 0.28651 1.00000
  Rb4 Rb 0.50000 0.50000 0.00000 1.00000
  Rb5 Rb 0.50000 0.77869 0.44262 1.00000
  In1 In 0.69107 0.94511 0.00000 1.00000
  In2 In 0.81869 0.94992 0.27968 1.00000
  In3 In 0.18131 0.77040 0.27968 1.00000
  In4 In 0.18131 0.05008 0.72032 1.00000
  In5 In 0.81869 0.22960 0.72032 1.00000
  In6 In 0.30893 0.05489 1.00000 1.00000
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