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B2(ICl)3

Alexandria ALEX

Alex-ID: agm080201894 · Space group: P1 (#1)

Basic Information

Formula
B2(ICl)3
Alex-ID
agm080201894
Elements
3
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
771.73
ų
Cell a
9.4449
Å
Cell b
10.4566
Å
Cell c
9.3766
Å
α angle
104.16
°
β angle
107.26
°
γ angle
109.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
B2(ICl)3
B
4.00 · 25.0%
I
6.00 · 37.5%
Cl
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
-0.7215
eV/atom
Corrected total energy
-55.0770
eV
Raw total energy
-55.0770
eV

Electronic Structure

Indirect band gap
2.9562
eV
Direct band gap
2.9576
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_1932_spg1

Decomposition

BI3 BCl3

Computed at

2025-02-26 06:30:48

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: agm080201894).

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 agm080201894
data_agm080201894
_cell_length_a     9.44495
_cell_length_b     10.45660
_cell_length_c     9.37664
_cell_angle_alpha  104.15646
_cell_angle_beta   107.25719
_cell_angle_gamma  109.33776
_cell_volume       771.73076
_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 0.96393 0.68112 0.96142 1.00000
  B2 B 0.66319 0.13294 0.15208 1.00000
  B3 B 0.41281 0.61325 0.53859 1.00000
  B4 B 0.21102 0.06849 0.60058 1.00000
  I1 I 0.61995 0.31472 0.25187 1.00000
  I2 I 0.14345 0.20059 0.75506 1.00000
  I3 I 0.63353 0.96556 0.24716 1.00000
  I4 I 0.20437 0.47391 0.31523 1.00000
  I5 I 0.65200 0.71484 0.54242 1.00000
  I6 I 0.73662 0.11836 0.95685 1.00000
  Cl1 Cl 0.09087 0.86878 0.04072 1.00000
  Cl2 Cl 0.38937 0.64455 0.71865 1.00000
  Cl3 Cl 0.80672 0.61256 0.02208 1.00000
  Cl4 Cl 0.11530 0.87826 0.53712 1.00000
  Cl5 Cl 0.99521 0.56117 0.82138 1.00000
  Cl6 Cl 0.36166 0.15091 0.53879 1.00000
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