Navigation

HEAS Data Platform · Materials Science Database

InBH6

Alexandria ALEX

Alex-ID: agm080923098 · Space group: Cm (#8)

Basic Information

Formula
InBH6
Alex-ID
agm080923098
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
103.77
ų
Cell a
5.7626
Å
Cell b
4.7011
Å
Cell c
5.3585
Å
α angle
115.17
°
β angle
123.50
°
γ angle
90.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InBH6
In
1.00 · 12.5%
B
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1057
eV/atom
Formation energy
0.0079
eV/atom
Corrected total energy
-28.8223
eV
Raw total energy
-28.8223
eV

Electronic Structure

Indirect band gap
4.3539
eV
Direct band gap
4.3539
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_150_spg146

Decomposition

BH9 In(BH)6 In

Computed at

2025-06-25 17:55:00

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: agm080923098).

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 agm080923098
data_agm080923098
_cell_length_a     5.76262
_cell_length_b     4.70108
_cell_length_c     5.35852
_cell_angle_alpha  115.16678
_cell_angle_beta   123.49545
_cell_angle_gamma  90.43031
_cell_volume       103.77179
_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 0.74437 0.51597 0.03268 1.00000
  B1 B 0.75561 0.87985 0.75655 1.00000
  H1 H 0.07286 0.71292 0.43502 1.00000
  H2 H 0.54727 0.72994 0.44858 1.00000
  H3 H 0.37391 0.35822 0.72170 1.00000
  H4 H 0.92323 0.12676 0.84042 1.00000
  H5 H 0.92135 0.71435 0.83705 1.00000
  H6 H 0.66141 0.96200 0.92799 1.00000
Get direct link