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BaAlH4

Alexandria ALEX

Alex-ID: agm007358369 · Space group: C2/c (#15)

Basic Information

Formula
BaAlH4
Alex-ID
agm007358369
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
167.54
ų
Cell a
5.0657
Å
Cell b
5.0657
Å
Cell c
7.2557
Å
α angle
72.07
°
β angle
72.07
°
γ angle
90.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAlH4
Ba
2.00 · 16.7%
Al
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1891
eV/atom
Formation energy
-0.2632
eV/atom
Corrected total energy
-40.4124
eV
Raw total energy
-40.4124
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7055
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_728_spg88

Decomposition

Ba2AlH7 BaAlH5 Al

Computed at

2024-02-08 10:43:51

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: agm007358369).

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 agm007358369
data_agm007358369
_cell_length_a     5.06569
_cell_length_b     5.06569
_cell_length_c     7.25569
_cell_angle_alpha  72.07193
_cell_angle_beta   72.07193
_cell_angle_gamma  90.24515
_cell_volume       167.53581
_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 0.65087 0.34913 0.75000 1.00000
  Ba2 Ba 0.34913 0.65087 0.25000 1.00000
  Al1 Al 0.86335 0.13665 0.25000 1.00000
  Al2 Al 0.13665 0.86335 0.75000 1.00000
  H1 H 0.79841 0.80727 0.88320 1.00000
  H2 H 0.82214 0.37859 0.36404 1.00000
  H3 H 0.19273 0.20159 0.61680 1.00000
  H4 H 0.62141 0.17786 0.13596 1.00000
  H5 H 0.37859 0.82214 0.86404 1.00000
  H6 H 0.80727 0.79841 0.38320 1.00000
  H7 H 0.17786 0.62141 0.63596 1.00000
  H8 H 0.20159 0.19273 0.11680 1.00000
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