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Rb5InH6

Alexandria ALEX

Alex-ID: agm006135239 · Space group: C2/m (#12)

Basic Information

Formula
Rb5InH6
Alex-ID
agm006135239
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
298.99
ų
Cell a
7.1591
Å
Cell b
7.1368
Å
Cell c
7.1636
Å
α angle
80.43
°
β angle
60.02
°
γ angle
70.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5InH6
Rb
5.00 · 41.7%
In
1.00 · 8.3%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1156
eV/atom
Formation energy
-0.0966
eV/atom
Corrected total energy
-28.2056
eV
Raw total energy
-28.2056
eV

Electronic Structure

Indirect band gap
1.9797
eV
Direct band gap
2.2547
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

RbInH2 RbH

Computed at

2023-07-11 09:40:07.317037

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: agm006135239).

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 agm006135239
data_agm006135239
_cell_length_a     7.15910
_cell_length_b     7.13678
_cell_length_c     7.16360
_cell_angle_alpha  80.43380
_cell_angle_beta   60.02075
_cell_angle_gamma  70.57432
_cell_volume       298.99178
_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 0.83862 0.50000 0.32277 1.00000
  Rb2 Rb 0.66744 1.00000 0.66512 1.00000
  Rb3 Rb 0.50000 0.50000 0.00000 1.00000
  Rb4 Rb 0.33256 0.00000 0.33488 1.00000
  Rb5 Rb 0.16138 0.50000 0.67723 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  H1 H 0.40170 0.75555 0.67992 1.00000
  H2 H 0.91839 0.24445 0.67992 1.00000
  H3 H 0.23997 0.23893 1.00000 1.00000
  H4 H 0.76003 0.76107 0.00000 1.00000
  H5 H 0.08161 0.75555 0.32008 1.00000
  H6 H 0.59830 0.24445 0.32008 1.00000
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