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BaSrAlH4

Alexandria ALEX

Alex-ID: agm006923744 · Space group: Cmcm (#63)

Basic Information

Formula
BaSrAlH4
Alex-ID
agm006923744
Elements
4
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
236.93
ų
Cell a
8.5971
Å
Cell b
8.5971
Å
Cell c
5.4230
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSrAlH4
Ba
2.00 · 14.3%
Sr
2.00 · 14.3%
Al
2.00 · 14.3%
H
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2970
eV/atom
Formation energy
-0.2409
eV/atom
Corrected total energy
-44.0067
eV
Raw total energy
-44.0067
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3958
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_44_spg63

Decomposition

Ba2AlH7 BaAl4 BaH2 SrH2

Computed at

2024-01-27 13:31:53.589395

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: agm006923744).

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 agm006923744
data_agm006923744
_cell_length_a     8.59711
_cell_length_b     8.59711
_cell_length_c     5.42300
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.76427
_cell_volume       236.92587
_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
  Ba1 Ba 0.89782 0.10218 0.25000 1.00000
  Ba2 Ba 0.10218 0.89782 0.75000 1.00000
  Sr1 Sr 0.37982 0.62018 0.75000 1.00000
  Sr2 Sr 0.62018 0.37982 0.25000 1.00000
  Al1 Al 0.23695 0.76305 0.25000 1.00000
  Al2 Al 0.76305 0.23695 0.75000 1.00000
  H1 H 0.65400 0.34600 0.75000 1.00000
  H2 H 0.05671 0.94329 0.25000 1.00000
  H3 H 0.34600 0.65400 0.25000 1.00000
  H4 H 0.94329 0.05671 0.75000 1.00000
  H5 H 0.50000 0.00000 0.50000 1.00000
  H6 H 0.00000 0.50000 0.00000 1.00000
  H7 H 0.50000 0.00000 0.00000 1.00000
  H8 H 0.00000 0.50000 0.50000 1.00000
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