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Ca(BH2)2

Alexandria ALEX

Alex-ID: agm005237963 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
Ca(BH2)2
Alex-ID
agm005237963
Elements
3
Sites
28
Space group
Pm (#6)
Crystal system
monoclinic
Volume
221.67
ų
Cell a
3.2802
Å
Cell b
4.1377
Å
Cell c
16.3486
Å
α angle
87.41
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(BH2)2
Ca
4.00 · 14.3%
B
8.00 · 28.6%
H
16.00 · 57.1%

Energy & Stability

Energy above hull
0.2947
eV/atom
Formation energy
-0.1992
eV/atom
Corrected total energy
-118.8414
eV
Raw total energy
-118.8414
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3316
eV
DOS at Fermi level
1.6036
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2440_spg6

Decomposition

Ca(BH4)2 Ca(BH)12 CaH2

Computed at

2023-05-11 07:33:26.517411

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: agm005237963).

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 agm005237963
data_agm005237963
_cell_length_a     3.28024
_cell_length_b     4.13770
_cell_length_c     16.34863
_cell_angle_alpha  87.41478
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       221.66901
_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 0.00000 0.11761 0.89582 1.00000
  Ca2 Ca 0.50000 0.48114 0.60202 1.00000
  Ca3 Ca 0.50000 0.98402 0.10688 1.00000
  Ca4 Ca 0.00000 0.37888 0.37736 1.00000
  B1 B 0.00000 0.76491 0.24657 1.00000
  B2 B 0.50000 0.54671 0.23621 1.00000
  B3 B 0.50000 0.14561 0.76175 1.00000
  B4 B 0.00000 0.31673 0.73806 1.00000
  B5 B 0.00000 0.47806 0.02899 1.00000
  B6 B 0.50000 0.88748 0.46956 1.00000
  B7 B 0.50000 0.57052 0.98346 1.00000
  B8 B 0.00000 0.96731 0.51586 1.00000
  H1 H 0.27826 0.49193 0.17013 1.00000
  H2 H 0.72174 0.49193 0.17013 1.00000
  H3 H 0.24343 0.10400 0.69506 1.00000
  H4 H 0.75657 0.10400 0.69506 1.00000
  H5 H 0.00000 0.88497 0.31501 1.00000
  H6 H 0.50000 0.00392 0.39780 1.00000
  H7 H 0.50000 0.49688 0.90705 1.00000
  H8 H 0.00000 0.87275 0.59003 1.00000
  H9 H 0.00000 0.17543 0.03864 1.00000
  H10 H 0.50000 0.58782 0.45399 1.00000
  H11 H 0.50000 0.87705 0.97012 1.00000
  H12 H 0.00000 0.27088 0.52532 1.00000
  H13 H 0.50000 0.87954 0.79741 1.00000
  H14 H 0.00000 0.59765 0.71138 1.00000
  H15 H 0.00000 0.01038 0.20153 1.00000
  H16 H 0.50000 0.28160 0.27368 1.00000
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