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In2AsI8

Alexandria ALEX

Alex-ID: agm003516319 · Space group: C2/m (#12)

Basic Information

Formula
In2AsI8
Alex-ID
agm003516319
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
580.95
ų
Cell a
7.9686
Å
Cell b
8.8155
Å
Cell c
8.8155
Å
α angle
69.96
°
β angle
87.53
°
γ angle
87.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2AsI8
In
2.00 · 18.2%
As
1.00 · 9.1%
I
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0645
eV/atom
Formation energy
-0.3215
eV/atom
Corrected total energy
-26.1262
eV
Raw total energy
-26.1262
eV

Electronic Structure

Indirect band gap
0.5573
eV
Direct band gap
0.7182
eV
DOS at Fermi level
-0.2146
Total magnetisation
1.0014
μB

Additional Information

Prototype ID

AB2C8_351_spg12

Decomposition

AsI3 InI3 As

Computed at

2022-03-13 18:42:37.379589

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: agm003516319).

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 agm003516319
data_agm003516319
_cell_length_a     7.96858
_cell_length_b     8.81552
_cell_length_c     8.81552
_cell_angle_alpha  69.95691
_cell_angle_beta   87.52828
_cell_angle_gamma  87.52828
_cell_volume       580.95367
_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 0.66002 0.20533 0.20533 1.00000
  In2 In 0.33998 0.79467 0.79467 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  I1 I 0.15744 0.09551 0.68278 1.00000
  I2 I 0.15744 0.68278 0.09551 1.00000
  I3 I 0.84256 0.90449 0.31722 1.00000
  I4 I 0.28720 0.61167 0.61167 1.00000
  I5 I 0.84256 0.31722 0.90449 1.00000
  I6 I 0.33312 0.15944 0.15944 1.00000
  I7 I 0.66688 0.84056 0.84056 1.00000
  I8 I 0.71280 0.38833 0.38833 1.00000
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