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Ba8AlH4

Alexandria ALEX

Alex-ID: agm097322525 · Space group: P1 (#1)

Basic Information

Formula
Ba8AlH4
Alex-ID
agm097322525
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
482.19
ų
Cell a
4.5722
Å
Cell b
10.6121
Å
Cell c
10.7290
Å
α angle
69.23
°
β angle
94.57
°
γ angle
85.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8AlH4
Ba
8.00 · 61.5%
Al
1.00 · 7.7%
H
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1320
eV/atom
Formation energy
-0.1699
eV/atom
Corrected total energy
-34.2946
eV
Raw total energy
-34.2946
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
9.9251
Total magnetisation
0.2350
μB

Additional Information

Prototype ID

AB4C8_1879_spg8

Decomposition

Ba4Al5 Ba BaH2

Computed at

2025-06-15 14:10:07

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: agm097322525).

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 agm097322525
data_agm097322525
_cell_length_a     4.57221
_cell_length_b     10.61215
_cell_length_c     10.72896
_cell_angle_alpha  69.23446
_cell_angle_beta   94.57200
_cell_angle_gamma  85.66539
_cell_volume       482.19242
_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 0.74567 0.35271 0.03809 1.00000
  Ba2 Ba 0.87003 0.70237 0.28729 1.00000
  Ba3 Ba 0.53056 0.58465 0.62043 1.00000
  Ba4 Ba 0.80311 0.97323 0.61514 1.00000
  Ba5 Ba 0.28379 0.02642 0.23776 1.00000
  Ba6 Ba 0.24944 0.34139 0.36955 1.00000
  Ba7 Ba 0.21623 0.21810 0.77364 1.00000
  Ba8 Ba 0.28327 0.71478 0.98298 1.00000
  Al1 Al 0.77617 0.98586 0.98855 1.00000
  H1 H 0.08293 0.88336 0.09832 1.00000
  H2 H 0.85358 0.54428 0.14370 1.00000
  H3 H 0.04756 0.48354 0.53472 1.00000
  H4 H 0.75767 0.18932 0.30984 1.00000
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