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RbAlH4

Alexandria ALEX

Alex-ID: agm006682003 · Space group: P-1 (#2)

Basic Information

Formula
RbAlH4
Alex-ID
agm006682003
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
163.50
ų
Cell a
4.4773
Å
Cell b
6.3208
Å
Cell c
6.5150
Å
α angle
111.19
°
β angle
104.40
°
γ angle
94.65
°

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
0.0338
eV/atom
Formation energy
-0.2668
eV/atom
Corrected total energy
-38.5461
eV
Raw total energy
-38.5461
eV

Electronic Structure

Indirect band gap
3.3790
eV
Direct band gap
3.3790
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1160_spg15

Decomposition

RbAlH4

Computed at

2024-04-07 05:35:40

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: agm006682003).

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 agm006682003
data_agm006682003
_cell_length_a     4.47731
_cell_length_b     6.32077
_cell_length_c     6.51497
_cell_angle_alpha  111.18564
_cell_angle_beta   104.39532
_cell_angle_gamma  94.65302
_cell_volume       163.50446
_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 0.19417 0.83773 0.18000 1.00000
  Rb2 Rb 0.80583 0.16227 0.82000 1.00000
  Al1 Al 0.69206 0.38366 0.38288 1.00000
  Al2 Al 0.30794 0.61634 0.61712 1.00000
  H1 H 0.79062 0.12503 0.35029 1.00000
  H2 H 0.56656 0.69257 0.87910 1.00000
  H3 H 0.98008 0.50653 0.67590 1.00000
  H4 H 0.40515 0.33311 0.51779 1.00000
  H5 H 0.20938 0.87497 0.64971 1.00000
  H6 H 0.43344 0.30743 0.12090 1.00000
  H7 H 0.01992 0.49347 0.32410 1.00000
  H8 H 0.59485 0.66689 0.48221 1.00000
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