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RbAlH4

Alexandria ALEX

Alex-ID: agm093680701 · Space group: P4/mmm (#123)

Basic Information

Formula
RbAlH4
Alex-ID
agm093680701
Elements
3
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
149.08
ų
Cell a
5.1387
Å
Cell b
5.1383
Å
Cell c
6.7143
Å
α angle
112.50
°
β angle
112.50
°
γ angle
89.99
°

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
0.0541
eV/atom
Formation energy
-0.2466
eV/atom
Corrected total energy
-38.3029
eV
Raw total energy
-38.3029
eV

Electronic Structure

Indirect band gap
2.3125
eV
Direct band gap
2.3329
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_435_spg123

Decomposition

RbAlH4

Computed at

2025-05-26 21:58:14

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: agm093680701).

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 agm093680701
data_agm093680701
_cell_length_a     5.13873
_cell_length_b     5.13832
_cell_length_c     6.71431
_cell_angle_alpha  112.49960
_cell_angle_beta   112.50349
_cell_angle_gamma  89.98864
_cell_volume       149.08245
_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 0.74979 0.74800 0.49987 1.00000
  Rb2 Rb 0.25006 0.25198 0.49995 1.00000
  Al1 Al 0.00001 0.49997 0.00002 1.00000
  Al2 Al 0.49999 0.99997 0.99998 1.00000
  H1 H 0.75221 0.25139 0.00361 1.00000
  H2 H 0.24790 0.74857 0.99646 1.00000
  H3 H 0.25235 0.25234 0.00399 1.00000
  H4 H 0.74770 0.74768 0.99609 1.00000
  H5 H 0.64738 0.14301 0.29436 1.00000
  H6 H 0.35260 0.85703 0.70564 1.00000
  H7 H 0.14695 0.65136 0.29437 1.00000
  H8 H 0.85305 0.34871 0.70567 1.00000
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