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In2GeO3

Alexandria ALEX

Alex-ID: agm071201034 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
In2GeO3
Alex-ID
agm071201034
Elements
3
Sites
24
Space group
P4_332 (#212)
Crystal system
cubic
Volume
844.54
ų
Cell a
9.4523
Å
Cell b
9.4523
Å
Cell c
9.4523
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2GeO3
In
8.00 · 33.3%
Ge
4.00 · 16.7%
O
12.00 · 50.0%

Energy & Stability

Energy above hull
0.3207
eV/atom
Formation energy
-1.3389
eV/atom
Corrected total energy
-132.2597
eV
Raw total energy
-123.8322
eV

Electronic Structure

Indirect band gap
1.4200
eV
Direct band gap
1.4200
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_6011_spg212

Decomposition

In2O3 Ge

Computed at

2024-08-07 04:23:47.701049

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: agm071201034).

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 agm071201034
data_agm071201034
_cell_length_a     9.45234
_cell_length_b     9.45234
_cell_length_c     9.45234
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       844.53504
_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 0.51789 0.51789 0.51789 1.00000
  In2 In 0.98211 0.48211 0.01789 1.00000
  In3 In 0.48211 0.01789 0.98211 1.00000
  In4 In 0.01789 0.98211 0.48211 1.00000
  In5 In 0.76789 0.26789 0.23211 1.00000
  In6 In 0.73211 0.73211 0.73211 1.00000
  In7 In 0.26789 0.23211 0.76789 1.00000
  In8 In 0.23211 0.76789 0.26789 1.00000
  Ge1 Ge 0.12500 0.12500 0.12500 1.00000
  Ge2 Ge 0.37500 0.87500 0.62500 1.00000
  Ge3 Ge 0.87500 0.62500 0.37500 1.00000
  Ge4 Ge 0.62500 0.37500 0.87500 1.00000
  O1 O 0.12500 0.99711 0.25289 1.00000
  O2 O 0.37500 0.00289 0.75289 1.00000
  O3 O 0.87500 0.49711 0.24711 1.00000
  O4 O 0.62500 0.50289 0.74711 1.00000
  O5 O 0.25289 0.12500 0.99711 1.00000
  O6 O 0.75289 0.37500 0.00289 1.00000
  O7 O 0.24711 0.87500 0.49711 1.00000
  O8 O 0.74711 0.62500 0.50289 1.00000
  O9 O 0.99711 0.25289 0.12500 1.00000
  O10 O 0.00289 0.75289 0.37500 1.00000
  O11 O 0.49711 0.24711 0.87500 1.00000
  O12 O 0.50289 0.74711 0.62500 1.00000
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