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BaLi2AlH8

Alexandria ALEX

Alex-ID: agm004912980 · Space group: P-1 (#2)

Basic Information

Formula
BaLi2AlH8
Alex-ID
agm004912980
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
133.24
ų
Cell a
4.6065
Å
Cell b
4.8974
Å
Cell c
6.7218
Å
α angle
84.39
°
β angle
65.93
°
γ angle
74.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLi2AlH8
Ba
1.00 · 8.3%
Li
2.00 · 16.7%
Al
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1083
eV/atom
Formation energy
-0.3060
eV/atom
Corrected total energy
-39.0853
eV
Raw total energy
-39.0853
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
1.0529
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2D8_747_spg2

Decomposition

LiH9 BaAlH5 LiH

Computed at

2023-03-28 18:10:21.570395

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: agm004912980).

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 agm004912980
data_agm004912980
_cell_length_a     4.60649
_cell_length_b     4.89743
_cell_length_c     6.72183
_cell_angle_alpha  84.38897
_cell_angle_beta   65.93033
_cell_angle_gamma  74.24426
_cell_volume       133.24208
_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 0.00000 0.00000 0.50000 1.00000
  Li1 Li 0.32358 0.42713 0.90017 1.00000
  Li2 Li 0.67642 0.57287 0.09983 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  H1 H 0.27723 0.75759 0.09044 1.00000
  H2 H 0.98558 0.72024 0.86289 1.00000
  H3 H 0.68866 0.91397 0.24090 1.00000
  H4 H 0.72277 0.24241 0.90956 1.00000
  H5 H 0.01442 0.27976 0.13711 1.00000
  H6 H 0.31134 0.08603 0.75910 1.00000
  H7 H 0.56318 0.53937 0.50947 1.00000
  H8 H 0.43682 0.46063 0.49053 1.00000
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