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InBiO2

Alexandria ALEX

Alex-ID: agm003123780 · Space group: Pna2_1 (#33)

Basic Information

Formula
InBiO2
Alex-ID
agm003123780
Elements
3
Sites
16
Space group
Pna2_1 (#33)
Crystal system
orthorhombic
Volume
305.32
ų
Cell a
5.8976
Å
Cell b
7.8295
Å
Cell c
6.6122
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InBiO2
Bi
4.00 · 25.0%
O
8.00 · 50.0%
In
4.00 · 25.0%

Energy & Stability

Energy above hull
0.3167
eV/atom
Formation energy
-1.2710
eV/atom
Corrected total energy
-86.6036
eV
Raw total energy
-80.9852
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0352
eV
DOS at Fermi level
0.7173
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_123_spg33

Decomposition

In2O3 Bi2O3 Bi

Computed at

2015-10-19 16:40:01

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: agm003123780).

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 agm003123780
data_agm003123780
_cell_length_a     5.89756
_cell_length_b     7.82954
_cell_length_c     6.61216
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       305.31769
_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 0.05348 0.33497 0.95447 1.00000
  Bi2 Bi 0.94652 0.66503 0.45447 1.00000
  Bi3 Bi 0.44652 0.83497 0.45447 1.00000
  Bi4 Bi 0.55348 0.16503 0.95447 1.00000
  O1 O 0.43275 0.84844 0.09280 1.00000
  O2 O 0.56725 0.15156 0.59280 1.00000
  O3 O 0.06725 0.34844 0.59280 1.00000
  O4 O 0.93275 0.65156 0.09280 1.00000
  O5 O 0.00771 0.89747 0.69545 1.00000
  O6 O 0.99229 0.10253 0.19545 1.00000
  O7 O 0.49229 0.39747 0.19545 1.00000
  O8 O 0.50771 0.60253 0.69545 1.00000
  In1 In 0.08198 0.89056 0.00707 1.00000
  In2 In 0.91802 0.10944 0.50707 1.00000
  In3 In 0.41802 0.39056 0.50707 1.00000
  In4 In 0.58198 0.60944 0.00707 1.00000
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