Al(BH4)2

Alexandria ALEX

Alex-ID: agm005962033 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Al(BH4)2

Alex-ID

agm005962033

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

204.22

Å³

Cell a

5.0946

Cell b

6.6651

Cell c

7.0020

α angle

78.75

β angle

68.67

γ angle

67.53

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Al(BH4)2

2.00 · 9.1%

4.00 · 18.2%

16.00 · 72.7%

Energy & Stability

Energy above hull

0.1416

eV/atom

Formation energy

-0.0468

eV/atom

Corrected total energy

-87.0673

Raw total energy

-87.0673

Electronic Structure

Indirect band gap

0.8202

Direct band gap

0.8400

DOS at Fermi level

-0.1297

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C8_955_spg15

Decomposition

Al(BH4)3 Al

Computed at

2023-07-10 11:03:40.804545

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: agm005962033).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005962033
data_agm005962033
_cell_length_a     5.09464
_cell_length_b     6.66507
_cell_length_c     7.00197
_cell_angle_alpha  78.74736
_cell_angle_beta   68.66620
_cell_angle_gamma  67.53063
_cell_volume       204.21998
_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
  Al1 Al 0.03431 0.75000 0.25000 1.00000
  Al2 Al 0.96569 0.25000 0.75000 1.00000
  B1 B 0.86637 0.83273 0.97354 1.00000
  B2 B 0.32736 0.33273 0.47354 1.00000
  B3 B 0.67264 0.66727 0.52646 1.00000
  B4 B 0.13363 0.16727 0.02646 1.00000
  H1 H 0.41932 0.78462 0.54011 1.00000
  H2 H 0.12786 0.01445 0.17024 1.00000
  H3 H 0.72760 0.93281 0.13275 1.00000
  H4 H 0.17233 0.23575 0.45569 1.00000
  H5 H 0.27240 0.06719 0.86725 1.00000
  H6 H 0.86378 0.26425 0.04431 1.00000
  H7 H 0.82767 0.76425 0.54431 1.00000
  H8 H 0.20683 0.43281 0.63275 1.00000
  H9 H 0.13622 0.73575 0.95569 1.00000
  H10 H 0.74404 0.71538 0.95989 1.00000
  H11 H 0.68745 0.51445 0.67024 1.00000
  H12 H 0.31255 0.48555 0.32976 1.00000
  H13 H 0.25596 0.28462 0.04011 1.00000
  H14 H 0.79317 0.56719 0.36725 1.00000
  H15 H 0.58068 0.21538 0.45989 1.00000
  H16 H 0.87214 0.98555 0.82976 1.00000

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