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HEAS Data Platform · Materials Science Database

Ca(BH4)3

Alexandria ALEX

Alex-ID: agm006403442 · Space group: P6_3/m (#176)

Alexandria Database API

Basic Information

Formula
Ca(BH4)3
Alex-ID
agm006403442
Elements
3
Sites
32
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
282.13
ų
Cell a
7.8334
Å
Cell b
7.8334
Å
Cell c
5.3091
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(BH4)3
Ca
2.00 · 6.3%
B
6.00 · 18.8%
H
24.00 · 75.0%

Energy & Stability

Energy above hull
0.2128
eV/atom
Formation energy
-0.1553
eV/atom
Corrected total energy
-126.7934
eV
Raw total energy
-126.7934
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8160
Total magnetisation
0.4936
μB

Additional Information

Prototype ID

AB3C12_57_spg176

Decomposition

Ca(BH6)2 Ca(BH)12

Computed at

2025-05-26 11:10:17

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: agm006403442).

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 agm006403442
data_agm006403442
_cell_length_a     7.83339
_cell_length_b     7.83339
_cell_length_c     5.30908
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       282.12961
_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 0.33333 0.66667 0.75000 1.00000
  Ca2 Ca 0.66667 0.33333 0.25000 1.00000
  B1 B 0.34502 0.93782 0.25000 1.00000
  B2 B 0.59280 0.65498 0.25000 1.00000
  B3 B 0.06218 0.40720 0.25000 1.00000
  B4 B 0.93782 0.59280 0.75000 1.00000
  B5 B 0.40720 0.34502 0.75000 1.00000
  B6 B 0.65498 0.06218 0.75000 1.00000
  H1 H 0.32431 0.08479 0.25000 1.00000
  H2 H 0.48022 0.01396 0.75000 1.00000
  H3 H 0.25267 0.83690 0.43396 1.00000
  H4 H 0.25267 0.83690 0.06604 1.00000
  H5 H 0.98604 0.46626 0.75000 1.00000
  H6 H 0.58424 0.74733 0.06604 1.00000
  H7 H 0.58424 0.74733 0.43396 1.00000
  H8 H 0.76048 0.67569 0.25000 1.00000
  H9 H 0.16310 0.41576 0.43396 1.00000
  H10 H 0.16310 0.41576 0.06604 1.00000
  H11 H 0.08479 0.76048 0.75000 1.00000
  H12 H 0.46626 0.48022 0.25000 1.00000
  H13 H 0.53374 0.51978 0.75000 1.00000
  H14 H 0.91521 0.23952 0.25000 1.00000
  H15 H 0.83690 0.58424 0.93396 1.00000
  H16 H 0.83690 0.58424 0.56604 1.00000
  H17 H 0.23952 0.32431 0.75000 1.00000
  H18 H 0.41576 0.25267 0.56604 1.00000
  H19 H 0.41576 0.25267 0.93396 1.00000
  H20 H 0.01396 0.53374 0.25000 1.00000
  H21 H 0.74733 0.16310 0.56604 1.00000
  H22 H 0.74733 0.16310 0.93396 1.00000
  H23 H 0.51978 0.98604 0.25000 1.00000
  H24 H 0.67569 0.91521 0.75000 1.00000
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