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Ca(BH)2

Alexandria ALEX

Alex-ID: agm005228097 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Ca(BH)2
Alex-ID
agm005228097
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
219.72
ų
Cell a
3.1408
Å
Cell b
5.2073
Å
Cell c
13.4345
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(BH)2
Ca
4.00 · 20.0%
B
8.00 · 40.0%
H
8.00 · 40.0%

Energy & Stability

Energy above hull
0.6036
eV/atom
Formation energy
0.0902
eV/atom
Corrected total energy
-85.5419
eV
Raw total energy
-85.5419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2487
eV
DOS at Fermi level
0.7307
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3933_spg62

Decomposition

CaB6 Ca(BH)12 CaH2

Computed at

2023-05-08 01:31:16.749091

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: agm005228097).

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 agm005228097
data_agm005228097
_cell_length_a     3.14081
_cell_length_b     5.20726
_cell_length_c     13.43449
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       219.72116
_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 0.99599 0.25000 0.10263 1.00000
  Ca2 Ca 0.00401 0.75000 0.89737 1.00000
  Ca3 Ca 0.50401 0.25000 0.60263 1.00000
  Ca4 Ca 0.49599 0.75000 0.39737 1.00000
  B1 B 0.27123 0.25000 0.80706 1.00000
  B2 B 0.22877 0.25000 0.30706 1.00000
  B3 B 0.74004 0.25000 0.30700 1.00000
  B4 B 0.25996 0.75000 0.69300 1.00000
  B5 B 0.72877 0.75000 0.19294 1.00000
  B6 B 0.24004 0.75000 0.19300 1.00000
  B7 B 0.75996 0.25000 0.80700 1.00000
  B8 B 0.77123 0.75000 0.69294 1.00000
  H1 H 0.48351 0.75000 0.11077 1.00000
  H2 H 0.51649 0.25000 0.88923 1.00000
  H3 H 0.00000 0.50000 0.50000 1.00000
  H4 H 0.98351 0.25000 0.38923 1.00000
  H5 H 0.50000 0.00000 0.00000 1.00000
  H6 H 0.01649 0.75000 0.61077 1.00000
  H7 H 0.00000 0.00000 0.50000 1.00000
  H8 H 0.50000 0.50000 0.00000 1.00000
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