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Sr(AlH2)4

Alexandria ALEX

Alex-ID: agm007341682 · Space group: P1 (#1)

Basic Information

Formula
Sr(AlH2)4
Alex-ID
agm007341682
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
155.44
ų
Cell a
5.7220
Å
Cell b
6.0251
Å
Cell c
6.2562
Å
α angle
100.53
°
β angle
116.53
°
γ angle
115.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(AlH2)4
Sr
1.00 · 7.7%
Al
4.00 · 30.8%
H
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1874
eV/atom
Formation energy
-0.0738
eV/atom
Corrected total energy
-43.5486
eV
Raw total energy
-43.5486
eV

Electronic Structure

Indirect band gap
0.0629
eV
Direct band gap
0.6500
eV
DOS at Fermi level
0.7528
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_505_spg1

Decomposition

AlH3 SrAlH5 Al

Computed at

2024-08-14 07:18:49.597915

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: agm007341682).

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 agm007341682
data_agm007341682
_cell_length_a     5.72195
_cell_length_b     6.02511
_cell_length_c     6.25625
_cell_angle_alpha  100.53210
_cell_angle_beta   116.53417
_cell_angle_gamma  115.00051
_cell_volume       155.44218
_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 0.28086 0.58530 0.05420 1.00000
  Al1 Al 0.96518 0.93875 0.08074 1.00000
  Al2 Al 0.94923 0.57883 0.40662 1.00000
  Al3 Al 0.57562 0.49052 0.61292 1.00000
  Al4 Al 0.53550 0.20200 0.87981 1.00000
  H1 H 0.84885 0.40646 0.58450 1.00000
  H2 H 0.27304 0.55141 0.48673 1.00000
  H3 H 0.79415 0.97046 0.22407 1.00000
  H4 H 0.72728 0.69035 0.45770 1.00000
  H5 H 0.25427 0.86313 0.76637 1.00000
  H6 H 0.80288 0.13544 0.88257 1.00000
  H7 H 0.17213 0.84011 0.31947 1.00000
  H8 H 0.32101 0.24725 0.24431 1.00000
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