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Rb2SrAlH8

Alexandria ALEX

Alex-ID: agm004912909 · Space group: C2/m (#12)

Basic Information

Formula
Rb2SrAlH8
Alex-ID
agm004912909
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
198.45
ų
Cell a
4.5781
Å
Cell b
7.4419
Å
Cell c
6.6680
Å
α angle
67.81
°
β angle
90.00
°
γ angle
72.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2SrAlH8
Rb
2.00 · 16.7%
Sr
1.00 · 8.3%
Al
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1655
eV/atom
Formation energy
-0.2026
eV/atom
Corrected total energy
-35.7190
eV
Raw total energy
-35.7190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2492
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_704_spg12

Decomposition

RbH RbH7 Rb3Al2H9 SrH2

Computed at

2023-03-28 18:05:03.158572

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: agm004912909).

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 agm004912909
data_agm004912909
_cell_length_a     4.57814
_cell_length_b     7.44194
_cell_length_c     6.66797
_cell_angle_alpha  67.81018
_cell_angle_beta   90.00234
_cell_angle_gamma  72.12202
_cell_volume       198.45485
_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 0.29405 0.41261 0.78364 1.00000
  Rb2 Rb 0.70595 0.58739 0.21636 1.00000
  Sr1 Sr 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  H1 H 0.09258 0.81457 0.26117 1.00000
  H2 H 0.39449 0.00001 0.99999 1.00000
  H3 H 0.90305 0.19419 0.09614 1.00000
  H4 H 0.90742 0.18543 0.73883 1.00000
  H5 H 0.60551 0.99999 0.00001 1.00000
  H6 H 0.09695 0.80581 0.90386 1.00000
  H7 H 0.62420 0.75156 0.59490 1.00000
  H8 H 0.37580 0.24844 0.40510 1.00000
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