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SrAlH4

Alexandria ALEX

Alex-ID: agm007358295 · Space group: C2/c (#15)

Basic Information

Formula
SrAlH4
Alex-ID
agm007358295
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
151.03
ų
Cell a
5.4937
Å
Cell b
5.4937
Å
Cell c
5.8293
Å
α angle
74.28
°
β angle
74.28
°
γ angle
105.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrAlH4
Sr
2.00 · 16.7%
Al
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2434
eV/atom
Formation energy
-0.1982
eV/atom
Corrected total energy
-39.1660
eV
Raw total energy
-39.1660
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8915
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_19_spg141

Decomposition

Sr2AlH7 SrAlH5 Al

Computed at

2024-02-09 04:23:39

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: agm007358295).

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 agm007358295
data_agm007358295
_cell_length_a     5.49373
_cell_length_b     5.49373
_cell_length_c     5.82933
_cell_angle_alpha  74.27665
_cell_angle_beta   74.27665
_cell_angle_gamma  105.97505
_cell_volume       151.03397
_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 0.64722 0.35278 0.25000 1.00000
  Sr2 Sr 0.35278 0.64722 0.75000 1.00000
  Al1 Al 0.97065 0.02935 0.75000 1.00000
  Al2 Al 0.02935 0.97065 0.25000 1.00000
  H1 H 0.26006 0.30215 0.14707 1.00000
  H2 H 0.83400 0.08809 0.50483 1.00000
  H3 H 0.69785 0.73994 0.35293 1.00000
  H4 H 0.91191 0.16600 0.99517 1.00000
  H5 H 0.08809 0.83400 0.00483 1.00000
  H6 H 0.30215 0.26006 0.64707 1.00000
  H7 H 0.16600 0.91191 0.49517 1.00000
  H8 H 0.73994 0.69785 0.85293 1.00000
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