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CaB2H7

Alexandria ALEX

Alex-ID: agm006197801 · Space group: P-1 (#2)

Basic Information

Formula
CaB2H7
Alex-ID
agm006197801
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
82.34
ų
Cell a
4.1841
Å
Cell b
7.5756
Å
Cell c
4.1694
Å
α angle
80.95
°
β angle
107.60
°
γ angle
48.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaB2H7
H
7.00 · 70.0%
Ca
1.00 · 10.0%
B
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3126
eV/atom
Formation energy
-0.1541
eV/atom
Corrected total energy
-39.5757
eV
Raw total energy
-39.5756
eV

Electronic Structure

Indirect band gap
1.1413
eV
Direct band gap
1.7502
eV
DOS at Fermi level
-0.0021
Total magnetisation
0.9983
μB

Additional Information

Prototype ID

AB2C7_863_spg1

Decomposition

Ca(BH4)2 Ca(BH)12 CaH2

Computed at

2023-10-17 13:06:49

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: agm006197801).

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 agm006197801
data_agm006197801
_cell_length_a     4.18406
_cell_length_b     7.57562
_cell_length_c     4.16938
_cell_angle_alpha  80.94707
_cell_angle_beta   107.59591
_cell_angle_gamma  48.84547
_cell_volume       82.33703
_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
  H1 H 0.49999 0.50000 0.50001 1.00000
  H2 H 0.69374 0.81988 0.95574 1.00000
  H3 H 0.66897 0.24516 0.31073 1.00000
  H4 H 0.33103 0.75484 0.68927 1.00000
  H5 H 0.78090 0.72328 0.55304 1.00000
  H6 H 0.21910 0.27672 0.44696 1.00000
  H7 H 0.30626 0.18012 0.04426 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  B1 B 0.74524 0.66985 0.82516 1.00000
  B2 B 0.25476 0.33015 0.17484 1.00000
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