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InO2

Alexandria ALEX

Alex-ID: agm002115162 · Space group: P2/m (#10)

Basic Information

Formula
InO2
Alex-ID
agm002115162
Elements
2
Sites
6
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
84.11
ų
Cell a
3.2986
Å
Cell b
4.1836
Å
Cell c
6.2859
Å
α angle
75.85
°
β angle
89.98
°
γ angle
89.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InO2
In
2.00 · 33.3%
O
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1987
eV/atom
Formation energy
-1.4735
eV/atom
Corrected total energy
-34.2131
eV
Raw total energy
-31.4040
eV

Electronic Structure

Indirect band gap
1.1661
eV
Direct band gap
1.1661
eV
DOS at Fermi level
-0.0012
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1671_spg10

Decomposition

InO5 In2O3

Computed at

2021-11-12 11:31:32.026039

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: agm002115162).

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 agm002115162
data_agm002115162
_cell_length_a     3.29856
_cell_length_b     4.18362
_cell_length_c     6.28586
_cell_angle_alpha  75.85258
_cell_angle_beta   89.98481
_cell_angle_gamma  89.80107
_cell_volume       84.11303
_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 0.00000 1.00000
  In2 In 0.00000 0.50000 0.50000 1.00000
  O1 O 0.99905 0.82867 0.07058 1.00000
  O2 O 0.00095 0.17133 0.92942 1.00000
  O3 O 0.49849 0.67838 0.65763 1.00000
  O4 O 0.50151 0.32162 0.34237 1.00000
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