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InHI3

Alexandria ALEX

Alex-ID: agm005754730 · Space group: C2/m (#12)

Basic Information

Formula
InHI3
Alex-ID
agm005754730
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
470.17
ų
Cell a
8.3198
Å
Cell b
8.3198
Å
Cell c
11.8601
Å
α angle
65.83
°
β angle
65.83
°
γ angle
39.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InHI3
In
2.00 · 20.0%
H
2.00 · 20.0%
I
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1505
eV/atom
Formation energy
-0.2553
eV/atom
Corrected total energy
-23.8730
eV
Raw total energy
-23.8730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0856
eV
DOS at Fermi level
0.9765
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_8097_spg12

Decomposition

InHI3

Computed at

2023-07-09 12:51:24.767249

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: agm005754730).

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 agm005754730
data_agm005754730
_cell_length_a     8.31984
_cell_length_b     8.31984
_cell_length_c     11.86008
_cell_angle_alpha  65.83422
_cell_angle_beta   65.83422
_cell_angle_gamma  39.49613
_cell_volume       470.16720
_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 0.90107 0.90107 0.92849 1.00000
  In2 In 0.09893 0.09893 0.07151 1.00000
  H1 H 0.75222 0.75222 0.67651 1.00000
  H2 H 0.24778 0.24778 0.32349 1.00000
  I1 I 0.11481 0.11481 0.81433 1.00000
  I2 I 0.88519 0.88519 0.18567 1.00000
  I3 I 0.36900 0.36900 0.88331 1.00000
  I4 I 0.63100 0.63100 0.11669 1.00000
  I5 I 0.13970 0.13970 0.43488 1.00000
  I6 I 0.86030 0.86030 0.56512 1.00000
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