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InBiO2

Alexandria ALEX

Alex-ID: agm003123774 · Space group: C2/c (#15)

Basic Information

Formula
InBiO2
Alex-ID
agm003123774
Elements
3
Sites
8
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
146.64
ų
Cell a
7.6707
Å
Cell b
5.0878
Å
Cell c
5.0878
Å
α angle
94.86
°
β angle
119.63
°
γ angle
60.37
°

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
0.3695
eV/atom
Formation energy
-1.2182
eV/atom
Corrected total energy
-42.8798
eV
Raw total energy
-40.0707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0183
eV
DOS at Fermi level
1.0817
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1403_spg15

Decomposition

In2O3 Bi2O3 Bi

Computed at

2015-10-19 14:57:52

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: agm003123774).

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 agm003123774
data_agm003123774
_cell_length_a     7.67073
_cell_length_b     5.08783
_cell_length_c     5.08783
_cell_angle_alpha  94.86271
_cell_angle_beta   119.62948
_cell_angle_gamma  60.37052
_cell_volume       146.64414
_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 0.75000 0.80623 0.30623 1.00000
  Bi2 Bi 0.25000 0.19377 0.69377 1.00000
  O1 O 0.12584 0.13118 0.00460 1.00000
  O2 O 0.37416 0.50460 0.63118 1.00000
  O3 O 0.87416 0.86882 0.99540 1.00000
  O4 O 0.62584 0.49540 0.36882 1.00000
  In1 In 0.75000 0.34501 0.84501 1.00000
  In2 In 0.25000 0.65499 0.15499 1.00000
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