Ba(BH4)3

Alexandria ALEX

Alex-ID: agm006403496 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula

Ba(BH4)3

Alex-ID

agm006403496

Elements

Sites

Space group

C2 (#5)

Crystal system

monoclinic

Volume

343.68

Å³

Cell a

4.8988

Cell b

7.6917

Cell c

11.3561

α angle

56.27

β angle

102.46

γ angle

90.02

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba(BH4)3

2.00 · 6.3%

6.00 · 18.8%

24.00 · 75.0%

Energy & Stability

Energy above hull

0.1191

eV/atom

Formation energy

-0.2606

eV/atom

Corrected total energy

-130.0024

Raw total energy

-130.0024

Electronic Structure

Indirect band gap

0.9610

Direct band gap

0.9832

DOS at Fermi level

-0.0843

Total magnetisation

2.0000

μB

Additional Information

Prototype ID

AB3C12_590_spg5

Decomposition

BH9 Ba(BH4)2 Ba(BH)12

Computed at

2025-03-19 08:58:05.055055

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: agm006403496).

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 agm006403496
data_agm006403496
_cell_length_a     4.89876
_cell_length_b     7.69168
_cell_length_c     11.35613
_cell_angle_alpha  56.26609
_cell_angle_beta   102.46275
_cell_angle_gamma  90.02030
_cell_volume       343.68139
_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 0.16453 0.59281 0.78546 1.00000
  Ba2 Ba 0.87940 0.40684 0.21470 1.00000
  B1 B 0.70952 0.72677 0.87188 1.00000
  B2 B 0.66612 0.32514 0.77000 1.00000
  B3 B 0.91847 0.81590 0.44236 1.00000
  B4 B 0.97704 0.18419 0.55776 1.00000
  B5 B 0.39653 0.67512 0.22963 1.00000
  B6 B 0.33792 0.27293 0.12827 1.00000
  H1 H 0.93466 0.76833 0.91505 1.00000
  H2 H 0.31340 0.46419 0.07746 1.00000
  H3 H 0.52348 0.76836 0.91267 1.00000
  H4 H 0.64449 0.82529 0.73767 1.00000
  H5 H 0.77573 0.15625 0.48966 1.00000
  H6 H 0.88008 0.24507 0.86978 1.00000
  H7 H 0.45743 0.24350 0.80088 1.00000
  H8 H 0.72908 0.26864 0.68223 1.00000
  H9 H 0.70664 0.76125 0.37159 1.00000
  H10 H 0.09722 0.66011 0.51080 1.00000
  H11 H 0.13882 0.02934 0.66066 1.00000
  H12 H 0.62765 0.51744 0.68470 1.00000
  H13 H 0.44332 0.48284 0.31505 1.00000
  H14 H 0.97827 0.96999 0.33932 1.00000
  H15 H 0.83714 0.23925 0.62863 1.00000
  H16 H 0.08857 0.33950 0.48962 1.00000
  H17 H 0.54586 0.73150 0.31776 1.00000
  H18 H 0.51227 0.75523 0.13044 1.00000
  H19 H 0.15656 0.75669 0.19795 1.00000
  H20 H 0.78612 0.84492 0.51025 1.00000
  H21 H 0.40730 0.17457 0.26244 1.00000
  H22 H 0.11098 0.23129 0.08761 1.00000
  H23 H 0.73574 0.53549 0.92266 1.00000
  H24 H 0.51969 0.23128 0.08507 1.00000

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