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Al2InIO8

Alexandria ALEX

Alex-ID: agm004904571 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Al2InIO8
Alex-ID
agm004904571
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
130.03
ų
Cell a
4.5690
Å
Cell b
4.5722
Å
Cell c
6.2246
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2InIO8
Al
2.00 · 16.7%
In
1.00 · 8.3%
I
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0691
eV/atom
Formation energy
-2.0323
eV/atom
Corrected total energy
-75.8642
eV
Raw total energy
-70.2459
eV

Electronic Structure

Indirect band gap
0.5916
eV
Direct band gap
0.5916
eV
DOS at Fermi level
-0.1335
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

In3IO8 InI3O11 AlO5 Al2O3

Computed at

2023-01-01 22:24:57.262544

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: agm004904571).

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 agm004904571
data_agm004904571
_cell_length_a     4.56898
_cell_length_b     4.57222
_cell_length_c     6.22464
_cell_angle_alpha  90.00138
_cell_angle_beta   90.00140
_cell_angle_gamma  90.47192
_cell_volume       130.03071
_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
  Al1 Al 0.50000 0.50000 0.73772 1.00000
  Al2 Al 0.50000 0.50000 0.26228 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
  O1 O 0.20276 0.79864 0.22108 1.00000
  O2 O 0.69986 0.69848 0.00000 1.00000
  O3 O 0.79727 0.20139 0.22109 1.00000
  O4 O 0.79724 0.20136 0.77892 1.00000
  O5 O 0.30014 0.30152 1.00000 1.00000
  O6 O 0.20273 0.79861 0.77891 1.00000
  O7 O 0.68033 0.67939 0.50000 1.00000
  O8 O 0.31967 0.32061 0.50000 1.00000
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