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InBiO2

Alexandria ALEX

Alex-ID: agm003123786 · Space group: Cc (#9)

Basic Information

Formula
InBiO2
Alex-ID
agm003123786
Elements
3
Sites
8
Space group
Cc (#9)
Crystal system
monoclinic
Volume
166.94
ų
Cell a
11.5315
Å
Cell b
5.9397
Å
Cell c
5.9397
Å
α angle
74.53
°
β angle
123.22
°
γ angle
56.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InBiO2
Bi
2.00 · 25.0%
O
4.00 · 50.0%
In
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2942
eV/atom
Formation energy
-1.2935
eV/atom
Corrected total energy
-43.4819
eV
Raw total energy
-40.6728
eV

Electronic Structure

Indirect band gap
1.0232
eV
Direct band gap
1.4183
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_159_spg122

Decomposition

In2O3 Bi2O3 Bi

Computed at

2015-10-19 20:39:00

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: agm003123786).

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 agm003123786
data_agm003123786
_cell_length_a     11.53145
_cell_length_b     5.93973
_cell_length_c     5.93973
_cell_angle_alpha  74.52663
_cell_angle_beta   123.22023
_cell_angle_gamma  56.77977
_cell_volume       166.93627
_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
  Bi1 Bi 0.29040 0.06607 0.21329 1.00000
  Bi2 Bi 0.79040 0.28671 0.43393 1.00000
  O1 O 0.34560 0.88677 0.66600 1.00000
  O2 O 0.84560 0.83400 0.61323 1.00000
  O3 O 0.21562 0.78909 0.18389 1.00000
  O4 O 0.71562 0.31611 0.71091 1.00000
  In1 In 0.16569 0.77378 0.50162 1.00000
  In2 In 0.66569 0.99838 0.72622 1.00000
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