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In(BH4)2

Alexandria ALEX

Alex-ID: agm005961999 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
In(BH4)2
Alex-ID
agm005961999
Elements
3
Sites
22
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
230.98
ų
Cell a
6.5085
Å
Cell b
5.7984
Å
Cell c
8.1329
Å
α angle
82.56
°
β angle
66.41
°
γ angle
55.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In(BH4)2
In
2.00 · 9.1%
B
4.00 · 18.2%
H
16.00 · 72.7%

Energy & Stability

Energy above hull
0.0974
eV/atom
Formation energy
-0.0279
eV/atom
Corrected total energy
-84.6988
eV
Raw total energy
-84.6988
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
2.4151
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_964_spg15

Decomposition

BH9 In(BH)6 In

Computed at

2023-07-10 12:23:08.580973

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: agm005961999).

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 agm005961999
data_agm005961999
_cell_length_a     6.50855
_cell_length_b     5.79844
_cell_length_c     8.13293
_cell_angle_alpha  82.55697
_cell_angle_beta   66.41333
_cell_angle_gamma  55.85890
_cell_volume       230.97713
_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
  In1 In 0.93461 0.75000 0.25000 1.00000
  In2 In 0.06539 0.25000 0.75000 1.00000
  B1 B 0.87429 0.82597 0.93267 1.00000
  B2 B 0.36707 0.32597 0.43267 1.00000
  B3 B 0.63293 0.67403 0.56733 1.00000
  B4 B 0.12571 0.17403 0.06733 1.00000
  H1 H 0.38072 0.81059 0.64029 1.00000
  H2 H 0.17420 0.95331 0.13487 1.00000
  H3 H 0.69207 0.90163 0.08713 1.00000
  H4 H 0.29147 0.18313 0.41589 1.00000
  H5 H 0.30793 0.09837 0.91287 1.00000
  H6 H 0.89049 0.31687 0.08411 1.00000
  H7 H 0.70853 0.81687 0.58411 1.00000
  H8 H 0.31917 0.40163 0.58713 1.00000
  H9 H 0.10951 0.68313 0.91589 1.00000
  H10 H 0.83161 0.68941 0.85971 1.00000
  H11 H 0.73762 0.45331 0.63487 1.00000
  H12 H 0.26238 0.54669 0.36513 1.00000
  H13 H 0.16839 0.31059 0.14029 1.00000
  H14 H 0.68083 0.59837 0.41287 1.00000
  H15 H 0.61928 0.18941 0.35971 1.00000
  H16 H 0.82580 0.04669 0.86513 1.00000
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