Navigation

HEAS Data Platform · Materials Science Database

B5I

Alexandria ALEX

Alex-ID: agm005289304 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
B5I
Alex-ID
agm005289304
Elements
2
Sites
24
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
384.93
ų
Cell a
6.7651
Å
Cell b
6.7651
Å
Cell c
10.7101
Å
α angle
85.10
°
β angle
85.10
°
γ angle
126.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
B5I
B
20.00 · 83.3%
I
4.00 · 16.7%

Energy & Stability

Energy above hull
0.6509
eV/atom
Formation energy
0.6419
eV/atom
Corrected total energy
-124.3427
eV
Raw total energy
-124.3427
eV

Electronic Structure

Indirect band gap
0.0145
eV
Direct band gap
0.0510
eV
DOS at Fermi level
3.7978
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_325_spg15

Decomposition

BI3 B

Computed at

2023-05-09 11:01:44.174135

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: agm005289304).

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 agm005289304
data_agm005289304
_cell_length_a     6.76506
_cell_length_b     6.76506
_cell_length_c     10.71010
_cell_angle_alpha  85.09596
_cell_angle_beta   85.09596
_cell_angle_gamma  126.86278
_cell_volume       384.93353
_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
  B1 B 0.56547 0.71832 0.72344 1.00000
  B2 B 0.28168 0.43453 0.77656 1.00000
  B3 B 0.43453 0.28168 0.27656 1.00000
  B4 B 0.71832 0.56547 0.22344 1.00000
  B5 B 0.50597 0.08704 0.68773 1.00000
  B6 B 0.91296 0.49403 0.81227 1.00000
  B7 B 0.49403 0.91296 0.31227 1.00000
  B8 B 0.08704 0.50597 0.18773 1.00000
  B9 B 0.44748 0.05559 0.54626 1.00000
  B10 B 0.94441 0.55252 0.95374 1.00000
  B11 B 0.55252 0.94441 0.45374 1.00000
  B12 B 0.05559 0.44748 0.04626 1.00000
  B13 B 0.54940 0.90483 0.61147 1.00000
  B14 B 0.09517 0.45060 0.88853 1.00000
  B15 B 0.45060 0.09517 0.38853 1.00000
  B16 B 0.90483 0.54940 0.11147 1.00000
  B17 B 0.71664 0.02673 0.73220 1.00000
  B18 B 0.97327 0.28336 0.76780 1.00000
  B19 B 0.28336 0.97327 0.26780 1.00000
  B20 B 0.02673 0.71664 0.23220 1.00000
  I1 I 0.87262 0.67186 0.64372 1.00000
  I2 I 0.32814 0.12738 0.85628 1.00000
  I3 I 0.12738 0.32814 0.35628 1.00000
  I4 I 0.67186 0.87262 0.14372 1.00000
Get direct link