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In2B2H7

Alexandria ALEX

Alex-ID: agm006308530 · Space group: C2/m (#12)

Basic Information

Formula
In2B2H7
Alex-ID
agm006308530
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
181.23
ų
Cell a
5.1713
Å
Cell b
5.1713
Å
Cell c
7.4720
Å
α angle
92.35
°
β angle
92.35
°
γ angle
65.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2B2H7
In
2.00 · 18.2%
B
2.00 · 18.2%
H
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1574
eV/atom
Formation energy
0.0363
eV/atom
Corrected total energy
-41.1728
eV
Raw total energy
-41.1728
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7923
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_1728_spg12

Decomposition

BH9 In(BH)6 In

Computed at

2024-07-09 20:30:47.026170

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: agm006308530).

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 agm006308530
data_agm006308530
_cell_length_a     5.17126
_cell_length_b     5.17126
_cell_length_c     7.47196
_cell_angle_alpha  92.34655
_cell_angle_beta   92.34655
_cell_angle_gamma  65.24157
_cell_volume       181.23378
_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 0.22231 0.22231 0.04782 1.00000
  In2 In 0.77769 0.77769 0.95218 1.00000
  B1 B 0.15672 0.84328 0.50000 1.00000
  B2 B 0.84328 0.15672 0.50000 1.00000
  H1 H 0.82412 0.34739 0.40694 1.00000
  H2 H 0.65261 0.17588 0.59306 1.00000
  H3 H 0.17588 0.65261 0.59306 1.00000
  H4 H 0.34739 0.82412 0.40694 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
  H6 H 0.07986 0.07986 0.59926 1.00000
  H7 H 0.92014 0.92014 0.40074 1.00000
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