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In2GaIO8

Alexandria ALEX

Alex-ID: agm004901475 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
In2GaIO8
Alex-ID
agm004901475
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
149.21
ų
Cell a
4.8122
Å
Cell b
4.8067
Å
Cell c
6.4662
Å
α angle
90.00
°
β angle
90.00
°
γ angle
93.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2GaIO8
In
2.00 · 16.7%
Ga
1.00 · 8.3%
I
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0222
eV/atom
Formation energy
-1.5400
eV/atom
Corrected total energy
-68.2640
eV
Raw total energy
-62.6457
eV

Electronic Structure

Indirect band gap
0.2218
eV
Direct band gap
0.2218
eV
DOS at Fermi level
0.0230
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

In3IO8 InO5 InI3O11 Ga2O3

Computed at

2023-01-09 01:57:44.030910

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: agm004901475).

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 agm004901475
data_agm004901475
_cell_length_a     4.81217
_cell_length_b     4.80674
_cell_length_c     6.46617
_cell_angle_alpha  89.99992
_cell_angle_beta   90.00003
_cell_angle_gamma  93.96738
_cell_volume       149.20963
_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 0.50000 0.50000 0.74253 1.00000
  In2 In 0.50000 0.50000 0.25747 1.00000
  Ga1 Ga 0.00000 0.00000 0.50000 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
  O1 O 0.17806 0.81948 0.22346 1.00000
  O2 O 0.70792 0.71102 1.00000 1.00000
  O3 O 0.82194 0.18051 0.22346 1.00000
  O4 O 0.82194 0.18052 0.77654 1.00000
  O5 O 0.29208 0.28898 0.00000 1.00000
  O6 O 0.17806 0.81949 0.77654 1.00000
  O7 O 0.71394 0.71542 0.50000 1.00000
  O8 O 0.28606 0.28458 0.50000 1.00000
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