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Ca(BH4)2

Alexandria ALEX

Alex-ID: agm005253570 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Ca(BH4)2
Alex-ID
agm005253570
Elements
3
Sites
22
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
342.74
ų
Cell a
7.8157
Å
Cell b
7.8157
Å
Cell c
7.6853
Å
α angle
62.04
°
β angle
62.04
°
γ angle
93.16
°

Composition

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

Energy & Stability

Energy above hull
0.7954
eV/atom
Formation energy
0.3345
eV/atom
Corrected total energy
-75.1915
eV
Raw total energy
-75.1915
eV

Electronic Structure

Indirect band gap
0.3432
eV
Direct band gap
0.4614
eV
DOS at Fermi level
0.0541
Total magnetisation
8.0073
μB

Additional Information

Prototype ID

AB2C8_1192_spg15

Decomposition

Ca(BH4)2

Computed at

2023-05-08 23:11:37.246747

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: agm005253570).

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 agm005253570
data_agm005253570
_cell_length_a     7.81566
_cell_length_b     7.81566
_cell_length_c     7.68533
_cell_angle_alpha  62.03902
_cell_angle_beta   62.03902
_cell_angle_gamma  93.16178
_cell_volume       342.74375
_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
  Ca1 Ca 0.50792 0.49208 0.25000 1.00000
  Ca2 Ca 0.49208 0.50792 0.75000 1.00000
  B1 B 0.21600 0.45426 0.15955 1.00000
  B2 B 0.54574 0.78400 0.34045 1.00000
  B3 B 0.78400 0.54574 0.84045 1.00000
  B4 B 0.45426 0.21600 0.65955 1.00000
  H1 H 0.04414 0.42227 0.30886 1.00000
  H2 H 0.57773 0.95586 0.19114 1.00000
  H3 H 0.95586 0.57773 0.69114 1.00000
  H4 H 0.42227 0.04414 0.80886 1.00000
  H5 H 0.33693 0.63122 0.99579 1.00000
  H6 H 0.36878 0.66307 0.50421 1.00000
  H7 H 0.66307 0.36878 0.00421 1.00000
  H8 H 0.63122 0.33693 0.49579 1.00000
  H9 H 0.79704 0.04164 0.63401 1.00000
  H10 H 0.95836 0.20296 0.86599 1.00000
  H11 H 0.20296 0.95836 0.36599 1.00000
  H12 H 0.04164 0.79704 0.13401 1.00000
  H13 H 0.27629 0.30956 0.17418 1.00000
  H14 H 0.69044 0.72371 0.32582 1.00000
  H15 H 0.72371 0.69044 0.82582 1.00000
  H16 H 0.30956 0.27629 0.67418 1.00000
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