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BICl

Alexandria ALEX

Alex-ID: agm003607643 · Space group: Immm (#71)

Basic Information

Formula
BICl
Alex-ID
agm003607643
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
206.91
ų
Cell a
9.6990
Å
Cell b
8.6239
Å
Cell c
7.2468
Å
α angle
53.55
°
β angle
48.02
°
γ angle
27.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BICl
B
2.00 · 33.3%
I
2.00 · 33.3%
Cl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.6949
eV/atom
Formation energy
0.0478
eV/atom
Corrected total energy
-18.6761
eV
Raw total energy
-18.6761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1051
eV
DOS at Fermi level
1.2352
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7529_spg2

Decomposition

BI3 B BCl3

Computed at

2022-03-06 05:47:54.763945

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: agm003607643).

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 agm003607643
data_agm003607643
_cell_length_a     9.69902
_cell_length_b     8.62388
_cell_length_c     7.24677
_cell_angle_alpha  53.54531
_cell_angle_beta   48.02099
_cell_angle_gamma  27.33538
_cell_volume       206.91486
_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 0.50496 0.65842 0.58978 1.00000
  B2 B 0.25214 0.65842 0.09595 1.00000
  I1 I 0.08946 0.15801 0.42127 1.00000
  I2 I 0.66806 0.15847 0.26448 1.00000
  Cl1 Cl 0.37918 0.82508 0.84263 1.00000
  Cl2 Cl 0.37812 0.49153 0.84310 1.00000
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