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RbAlH4

Alexandria ALEX

Alex-ID: agm077630702 · Space group: C2/c (#15)

Basic Information

Formula
RbAlH4
Alex-ID
agm077630702
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
203.63
ų
Cell a
7.5297
Å
Cell b
7.5297
Å
Cell c
7.5023
Å
α angle
76.29
°
β angle
103.71
°
γ angle
40.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbAlH4
Rb
2.00 · 16.7%
Al
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0085
eV/atom
Formation energy
-0.2921
eV/atom
Corrected total energy
-38.8490
eV
Raw total energy
-38.8490
eV

Electronic Structure

Indirect band gap
4.4248
eV
Direct band gap
4.4248
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_92_spg11

Decomposition

RbAlH4

Computed at

2025-01-09 14:56:01

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: agm077630702).

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 agm077630702
data_agm077630702
_cell_length_a     7.52965
_cell_length_b     7.52965
_cell_length_c     7.50226
_cell_angle_alpha  76.28505
_cell_angle_beta   103.71495
_cell_angle_gamma  40.78739
_cell_volume       203.63118
_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 0.87712 0.87712 0.25000 1.00000
  Rb2 Rb 0.12288 0.12288 0.75000 1.00000
  Al1 Al 0.86337 0.86337 0.75000 1.00000
  Al2 Al 0.13663 0.13663 0.25000 1.00000
  H1 H 0.68006 0.18322 0.50965 1.00000
  H2 H 0.31994 0.81678 0.49035 1.00000
  H3 H 0.18322 0.68006 0.99035 1.00000
  H4 H 0.81678 0.31994 0.00965 1.00000
  H5 H 0.56345 0.03567 0.77107 1.00000
  H6 H 0.43655 0.96433 0.22893 1.00000
  H7 H 0.03567 0.56345 0.72893 1.00000
  H8 H 0.96433 0.43655 0.27107 1.00000
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