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InBCl3

Alexandria ALEX

Alex-ID: agm005755737 · Space group: C2/m (#12)

Basic Information

Formula
InBCl3
Alex-ID
agm005755737
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
262.05
ų
Cell a
7.5512
Å
Cell b
6.8181
Å
Cell c
7.8097
Å
α angle
61.66
°
β angle
52.94
°
γ angle
88.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InBCl3
In
2.00 · 20.0%
B
2.00 · 20.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0668
eV/atom
Formation energy
-1.1669
eV/atom
Corrected total energy
-38.0862
eV
Raw total energy
-38.0862
eV

Electronic Structure

Indirect band gap
2.9751
eV
Direct band gap
2.9751
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1592_spg87

Decomposition

InCl3 B

Computed at

2023-07-03 03:33:54.980222

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: agm005755737).

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 agm005755737
data_agm005755737
_cell_length_a     7.55124
_cell_length_b     6.81810
_cell_length_c     7.80971
_cell_angle_alpha  61.66308
_cell_angle_beta   52.94119
_cell_angle_gamma  88.61617
_cell_volume       262.05461
_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 0.77569 0.53941 0.24217 1.00000
  In2 In 0.32753 0.98617 0.22049 1.00000
  B1 B 0.02283 0.29161 0.63277 1.00000
  B2 B 0.08029 0.23455 0.83096 1.00000
  Cl1 Cl 0.30761 0.46040 0.27344 1.00000
  Cl2 Cl 0.24882 0.52025 0.73755 1.00000
  Cl3 Cl 0.27070 0.04303 0.80806 1.00000
  Cl4 Cl 0.83264 0.48327 0.65536 1.00000
  Cl5 Cl 0.79566 0.06538 0.19035 1.00000
  Cl6 Cl 0.85426 0.00570 0.72646 1.00000
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