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Sr4AlH7

Alexandria ALEX

Alex-ID: agm006551069 · Space group: C2 (#5)

Basic Information

Formula
Sr4AlH7
Alex-ID
agm006551069
Elements
3
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
198.07
ų
Cell a
7.1399
Å
Cell b
7.1399
Å
Cell c
9.1684
Å
α angle
49.88
°
β angle
49.88
°
γ angle
35.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4AlH7
Sr
4.00 · 33.3%
Al
1.00 · 8.3%
H
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1452
eV/atom
Formation energy
-0.4423
eV/atom
Corrected total energy
-38.4892
eV
Raw total energy
-38.4892
eV

Electronic Structure

Indirect band gap
0.6011
eV
Direct band gap
0.7754
eV
DOS at Fermi level
-0.0974
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

SrAl4 Sr5Al9 SrH2

Computed at

2024-02-28 21:54:06.284422

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: agm006551069).

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 agm006551069
data_agm006551069
_cell_length_a     7.13994
_cell_length_b     7.13994
_cell_length_c     9.16845
_cell_angle_alpha  49.88279
_cell_angle_beta   49.88279
_cell_angle_gamma  35.09379
_cell_volume       198.06551
_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 0.59629 0.59896 0.10918 1.00000
  Sr2 Sr 0.40104 0.40371 0.89082 1.00000
  Sr3 Sr 0.73894 0.71679 0.36705 1.00000
  Sr4 Sr 0.28321 0.26106 0.63295 1.00000
  Al1 Al 0.99191 0.00809 0.50000 1.00000
  H1 H 0.80767 0.81136 0.04568 1.00000
  H2 H 0.18864 0.19233 0.95432 1.00000
  H3 H 0.13328 0.06253 0.59623 1.00000
  H4 H 0.93747 0.86672 0.40377 1.00000
  H5 H 0.38367 0.35300 0.22377 1.00000
  H6 H 0.39087 0.60913 0.50000 1.00000
  H7 H 0.64700 0.61633 0.77623 1.00000
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