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Sr(AlH2)6

Alexandria ALEX

Alex-ID: agm006576477 · Space group: Im-3 (#204)

Basic Information

Formula
Sr(AlH2)6
Alex-ID
agm006576477
Elements
3
Sites
19
Space group
Im-3 (#204)
Crystal system
cubic
Volume
196.73
ų
Cell a
6.3408
Å
Cell b
6.3408
Å
Cell c
6.3408
Å
α angle
109.41
°
β angle
109.41
°
γ angle
109.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(AlH2)6
Sr
1.00 · 5.3%
Al
6.00 · 31.6%
H
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1684
eV/atom
Formation energy
-0.0437
eV/atom
Corrected total energy
-63.8706
eV
Raw total energy
-63.8706
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7585
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_43_spg148

Decomposition

AlH3 SrAlH5 Al

Computed at

2024-08-07 16:51:49.523889

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: agm006576477).

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 agm006576477
data_agm006576477
_cell_length_a     6.34084
_cell_length_b     6.34084
_cell_length_c     6.34084
_cell_angle_alpha  109.40524
_cell_angle_beta   109.40524
_cell_angle_gamma  109.40524
_cell_volume       196.73158
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.17794 0.49926 0.67818 1.00000
  Al2 Al 0.50074 0.32182 0.82206 1.00000
  Al3 Al 0.32182 0.82206 0.50074 1.00000
  Al4 Al 0.82206 0.50074 0.32182 1.00000
  Al5 Al 0.49926 0.67818 0.17794 1.00000
  Al6 Al 0.67818 0.17794 0.49926 1.00000
  H1 H 0.25420 0.26851 0.52264 1.00000
  H2 H 0.26851 0.52264 0.25420 1.00000
  H3 H 0.52264 0.25420 0.26851 1.00000
  H4 H 0.74580 0.73149 0.47736 1.00000
  H5 H 0.73149 0.47736 0.74580 1.00000
  H6 H 0.47736 0.74580 0.73149 1.00000
  H7 H 0.26940 0.01552 0.74730 1.00000
  H8 H 0.25270 0.73060 0.98448 1.00000
  H9 H 0.98448 0.25270 0.73060 1.00000
  H10 H 0.73060 0.98448 0.25270 1.00000
  H11 H 0.74730 0.26940 0.01552 1.00000
  H12 H 0.01552 0.74730 0.26940 1.00000
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