Navigation

HEAS Data Platform · Materials Science Database

InHCl3

Alexandria ALEX

Alex-ID: agm005754798 · Space group: P-1 (#2)

Basic Information

Formula
InHCl3
Alex-ID
agm005754798
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
318.40
ų
Cell a
7.6418
Å
Cell b
6.8873
Å
Cell c
7.0127
Å
α angle
81.45
°
β angle
76.19
°
γ angle
62.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InHCl3
In
2.00 · 20.0%
H
2.00 · 20.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.4770
eV/atom
Formation energy
-0.7661
eV/atom
Corrected total energy
-27.2032
eV
Raw total energy
-27.2032
eV

Electronic Structure

Indirect band gap
2.5130
eV
Direct band gap
2.6867
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC3_1886_spg2

Decomposition

InH2Cl3 InCl3

Computed at

2023-07-04 04:51:52.529650

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: agm005754798).

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 agm005754798
data_agm005754798
_cell_length_a     7.64178
_cell_length_b     6.88727
_cell_length_c     7.01270
_cell_angle_alpha  81.44796
_cell_angle_beta   76.18714
_cell_angle_gamma  62.78392
_cell_volume       318.39712
_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 0.12890 0.90184 0.67114 1.00000
  In2 In 0.29742 0.29458 0.80728 1.00000
  H1 H 0.88094 0.54850 0.40983 1.00000
  H2 H 0.54524 0.64856 0.07263 1.00000
  Cl1 Cl 0.44138 0.94519 0.59775 1.00000
  Cl2 Cl 0.08860 0.68161 0.97243 1.00000
  Cl3 Cl 0.52499 0.14463 0.02004 1.00000
  Cl4 Cl 0.98505 0.25102 0.88069 1.00000
  Cl5 Cl 0.33755 0.51471 0.50594 1.00000
  Cl6 Cl 0.90187 0.05158 0.45781 1.00000
Get direct link