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Rb3(InH4)2

Alexandria ALEX

Alex-ID: agm003358151 · Space group: R-3m (#166)

Basic Information

Formula
Rb3(InH4)2
Alex-ID
agm003358151
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
251.19
ų
Cell a
6.2936
Å
Cell b
6.2936
Å
Cell c
8.1745
Å
α angle
67.36
°
β angle
67.36
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3(InH4)2
Rb
3.00 · 23.1%
In
2.00 · 15.4%
H
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0913
eV/atom
Formation energy
-0.0784
eV/atom
Corrected total energy
-35.3795
eV
Raw total energy
-35.3795
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7636
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_190_spg166

Decomposition

RbInH2 RbH7 RbH

Computed at

2022-02-03 06:10:39.227312

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: agm003358151).

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 agm003358151
data_agm003358151
_cell_length_a     6.29365
_cell_length_b     6.29365
_cell_length_c     8.17453
_cell_angle_alpha  67.35907
_cell_angle_beta   67.35907
_cell_angle_gamma  60.00000
_cell_volume       251.18703
_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 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.79166 0.79166 0.62503 1.00000
  Rb3 Rb 0.20834 0.20834 0.37497 1.00000
  In1 In 0.57732 0.57732 0.26805 1.00000
  In2 In 0.42268 0.42268 0.73195 1.00000
  H1 H 0.66090 0.66090 0.01731 1.00000
  H2 H 0.33910 0.33910 0.98269 1.00000
  H3 H 0.22859 0.73127 0.30887 1.00000
  H4 H 0.73127 0.22859 0.30887 1.00000
  H5 H 0.73127 0.73127 0.30887 1.00000
  H6 H 0.26873 0.77141 0.69113 1.00000
  H7 H 0.77141 0.26873 0.69113 1.00000
  H8 H 0.26873 0.26873 0.69113 1.00000
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