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B2H7I

Alexandria ALEX

Alex-ID: agm006197890 · Space group: P1 (#1)

Basic Information

Formula
B2H7I
Alex-ID
agm006197890
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
130.10
ų
Cell a
8.3496
Å
Cell b
7.6940
Å
Cell c
5.9419
Å
α angle
144.01
°
β angle
36.09
°
γ angle
126.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
B2H7I
I
1.00 · 10.0%
H
7.00 · 70.0%
B
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1014
eV/atom
Formation energy
-0.0345
eV/atom
Corrected total energy
-37.9278
eV
Raw total energy
-37.9278
eV

Electronic Structure

Indirect band gap
4.0364
eV
Direct band gap
4.3029
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_785_spg6

Decomposition

B2H5 B2H4I3 H6I

Computed at

2024-02-06 21:05:11

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: agm006197890).

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 agm006197890
data_agm006197890
_cell_length_a     8.34963
_cell_length_b     7.69400
_cell_length_c     5.94190
_cell_angle_alpha  144.00679
_cell_angle_beta   36.08709
_cell_angle_gamma  126.38906
_cell_volume       130.09624
_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
  I1 I 0.77490 0.37577 0.28858 1.00000
  H1 H 0.16509 0.74593 0.82620 1.00000
  H2 H 0.80425 0.90338 0.04233 1.00000
  H3 H 0.43719 0.84801 0.37878 1.00000
  H4 H 0.16027 0.12732 0.04092 1.00000
  H5 H 0.85685 0.82707 0.03058 1.00000
  H6 H 0.41235 0.05378 0.94832 1.00000
  H7 H 0.68505 0.55242 0.04008 1.00000
  B1 B 0.28398 0.94439 0.83898 1.00000
  B2 B 0.65245 0.67932 0.03340 1.00000
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