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Be(BH4)2

Alexandria ALEX

Alex-ID: agm005961987 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Be(BH4)2
Alex-ID
agm005961987
Elements
3
Sites
22
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
172.83
ų
Cell a
6.0379
Å
Cell b
6.2635
Å
Cell c
6.3120
Å
α angle
60.59
°
β angle
61.43
°
γ angle
61.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be(BH4)2
Be
2.00 · 9.1%
B
4.00 · 18.2%
H
16.00 · 72.7%

Energy & Stability

Energy above hull
0.0295
eV/atom
Formation energy
-0.1948
eV/atom
Corrected total energy
-90.2846
eV
Raw total energy
-90.2846
eV

Electronic Structure

Indirect band gap
6.2967
eV
Direct band gap
6.5424
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_974_spg15

Decomposition

Be(BH4)2

Computed at

2023-07-10 11:14:50.498235

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: agm005961987).

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 agm005961987
data_agm005961987
_cell_length_a     6.03793
_cell_length_b     6.26351
_cell_length_c     6.31201
_cell_angle_alpha  60.59317
_cell_angle_beta   61.42629
_cell_angle_gamma  61.18442
_cell_volume       172.83461
_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
  Be1 Be 0.96346 0.75000 0.25000 1.00000
  Be2 Be 0.03654 0.25000 0.75000 1.00000
  B1 B 0.87170 0.88999 0.93506 1.00000
  B2 B 0.30325 0.38999 0.43506 1.00000
  B3 B 0.69675 0.61001 0.56494 1.00000
  B4 B 0.12830 0.11001 0.06494 1.00000
  H1 H 0.46109 0.67932 0.60851 1.00000
  H2 H 0.03936 0.94881 0.26611 1.00000
  H3 H 0.72591 0.97922 0.11021 1.00000
  H4 H 0.24068 0.20489 0.48419 1.00000
  H5 H 0.27409 0.02078 0.88979 1.00000
  H6 H 0.92976 0.29511 0.01581 1.00000
  H7 H 0.75932 0.79511 0.51581 1.00000
  H8 H 0.18466 0.47922 0.61021 1.00000
  H9 H 0.07024 0.70489 0.98419 1.00000
  H10 H 0.74892 0.82068 0.89149 1.00000
  H11 H 0.74572 0.44881 0.76611 1.00000
  H12 H 0.25428 0.55119 0.23389 1.00000
  H13 H 0.25108 0.17932 0.10851 1.00000
  H14 H 0.81534 0.52078 0.38979 1.00000
  H15 H 0.53891 0.32068 0.39149 1.00000
  H16 H 0.96064 0.05119 0.73389 1.00000
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