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Rb3AlH6

Alexandria ALEX

Alex-ID: agm006459353 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Rb3AlH6
Alex-ID
agm006459353
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
395.58
ų
Cell a
7.6729
Å
Cell b
7.6729
Å
Cell c
7.5747
Å
α angle
90.00
°
β angle
90.00
°
γ angle
62.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3AlH6
Rb
6.00 · 30.0%
Al
2.00 · 10.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0353
eV/atom
Formation energy
-0.2512
eV/atom
Corrected total energy
-57.1977
eV
Raw total energy
-57.1977
eV

Electronic Structure

Indirect band gap
2.9460
eV
Direct band gap
2.9460
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_930_spg36

Decomposition

Rb3Al2H9 RbH

Computed at

2024-04-22 08:45:51.982685

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: agm006459353).

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 agm006459353
data_agm006459353
_cell_length_a     7.67288
_cell_length_b     7.67288
_cell_length_c     7.57475
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  62.50505
_cell_volume       395.57904
_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 0.57824 0.00255 0.40225 1.00000
  Rb2 Rb 0.00255 0.57824 0.90225 1.00000
  Rb3 Rb 0.43295 0.56705 0.39327 1.00000
  Rb4 Rb 0.56705 0.43295 0.89327 1.00000
  Rb5 Rb 0.42176 0.99745 0.90225 1.00000
  Rb6 Rb 0.99745 0.42176 0.40225 1.00000
  Al1 Al 0.96078 0.03922 0.10139 1.00000
  Al2 Al 0.03922 0.96078 0.60139 1.00000
  H1 H 0.66869 0.66811 0.65274 1.00000
  H2 H 0.66811 0.66869 0.15274 1.00000
  H3 H 0.00188 0.20267 0.99513 1.00000
  H4 H 0.20267 0.00188 0.49513 1.00000
  H5 H 0.16324 0.83676 0.13256 1.00000
  H6 H 0.85341 0.14659 0.28718 1.00000
  H7 H 0.14659 0.85341 0.78718 1.00000
  H8 H 0.83676 0.16324 0.63256 1.00000
  H9 H 0.79733 0.99812 0.99513 1.00000
  H10 H 0.99812 0.79733 0.49513 1.00000
  H11 H 0.33189 0.33131 0.65274 1.00000
  H12 H 0.33131 0.33189 0.15274 1.00000
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