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BaAlH3

Alexandria ALEX

Alex-ID: agm007187807 · Space group: I4/mmm (#139)

Basic Information

Formula
BaAlH3
Alex-ID
agm007187807
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
143.78
ų
Cell a
6.2327
Å
Cell b
6.2327
Å
Cell c
6.2327
Å
α angle
128.62
°
β angle
128.62
°
γ angle
75.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAlH3
Ba
2.00 · 20.0%
Al
2.00 · 20.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2623
eV/atom
Formation energy
-0.2098
eV/atom
Corrected total energy
-32.8728
eV
Raw total energy
-32.8728
eV

Electronic Structure

Indirect band gap
0.0314
eV
Direct band gap
0.0726
eV
DOS at Fermi level
1.4230
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_9999_spg1

Decomposition

BaAl4 Ba2AlH7

Computed at

2024-01-27 11:57:49.756725

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: agm007187807).

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 agm007187807
data_agm007187807
_cell_length_a     6.23269
_cell_length_b     6.23269
_cell_length_c     6.23269
_cell_angle_alpha  128.62209
_cell_angle_beta   128.62209
_cell_angle_gamma  75.61942
_cell_volume       143.77737
_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 0.75000 0.25000 0.50000 1.00000
  Ba2 Ba 0.25000 0.75000 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.50000 0.50000 0.00000 1.00000
  H1 H 0.26108 0.73892 0.00000 1.00000
  H2 H 0.32478 0.32478 0.00000 1.00000
  H3 H 0.73892 0.73892 0.47785 1.00000
  H4 H 0.26108 0.26108 0.52215 1.00000
  H5 H 0.67522 0.67522 0.00000 1.00000
  H6 H 0.73892 0.26108 0.00000 1.00000
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