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Ca(BH3)2

Alexandria ALEX

Alex-ID: agm005682040 · Space group: Fm-3m (#225)

Basic Information

Formula
Ca(BH3)2
Alex-ID
agm005682040
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
68.34
ų
Cell a
4.5890
Å
Cell b
4.5891
Å
Cell c
4.5890
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(BH3)2
Ca
1.00 · 11.1%
B
2.00 · 22.2%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
1.7542
eV/atom
Formation energy
1.2804
eV/atom
Corrected total energy
-23.2716
eV
Raw total energy
-23.2715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4191
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_545_spg225

Decomposition

Ca(BH4)2 Ca(BH)12 CaH2

Computed at

2023-06-14 17:15:30.414787

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: agm005682040).

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 agm005682040
data_agm005682040
_cell_length_a     4.58903
_cell_length_b     4.58906
_cell_length_c     4.58904
_cell_angle_alpha  60.00018
_cell_angle_beta   60.00007
_cell_angle_gamma  60.00032
_cell_volume       68.33665
_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 0.00000 0.00000 1.00000
  B1 B 0.75000 0.75000 0.75000 1.00000
  B2 B 0.25000 0.25000 0.25000 1.00000
  H1 H 0.35646 0.64354 0.64354 1.00000
  H2 H 0.64354 0.64354 0.35646 1.00000
  H3 H 0.64354 0.35646 0.64354 1.00000
  H4 H 0.64354 0.35646 0.35646 1.00000
  H5 H 0.35646 0.35646 0.64354 1.00000
  H6 H 0.35646 0.64354 0.35646 1.00000
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