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Bi2IO7

Alexandria ALEX

Alex-ID: agm005843372 · Space group: C2/c (#15)

Basic Information

Formula
Bi2IO7
Alex-ID
agm005843372
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
289.70
ų
Cell a
6.1483
Å
Cell b
7.7829
Å
Cell c
7.2720
Å
α angle
79.89
°
β angle
64.99
°
γ angle
66.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi2IO7
Bi
4.00 · 20.0%
I
2.00 · 10.0%
O
14.00 · 70.0%

Energy & Stability

Energy above hull
0.2721
eV/atom
Formation energy
-0.9435
eV/atom
Corrected total energy
-106.9082
eV
Raw total energy
-97.0761
eV

Electronic Structure

Indirect band gap
0.3429
eV
Direct band gap
0.3670
eV
DOS at Fermi level
0.2562
Total magnetisation
2.0858
μB

Additional Information

Prototype ID

AB2C7_300_spg15

Decomposition

BiIO4 BiO4 BiO2

Computed at

2023-07-26 14:40:50.113592

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: agm005843372).

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 agm005843372
data_agm005843372
_cell_length_a     6.14828
_cell_length_b     7.78287
_cell_length_c     7.27201
_cell_angle_alpha  79.89367
_cell_angle_beta   64.99272
_cell_angle_gamma  66.73474
_cell_volume       289.69564
_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 0.67396 0.95772 0.67114 1.00000
  Bi2 Bi 0.69719 0.45772 0.17114 1.00000
  Bi3 Bi 0.30281 0.54228 0.82886 1.00000
  Bi4 Bi 0.32604 0.04228 0.32886 1.00000
  I1 I 0.96083 0.25000 0.75000 1.00000
  I2 I 0.03917 0.75000 0.25000 1.00000
  O1 O 0.72287 0.50937 0.84676 1.00000
  O2 O 0.92100 0.00936 0.34676 1.00000
  O3 O 0.21830 0.83353 0.98341 1.00000
  O4 O 0.34945 0.18722 0.57319 1.00000
  O5 O 0.63324 0.25000 0.75000 1.00000
  O6 O 0.96476 0.33353 0.48341 1.00000
  O7 O 0.10985 0.31278 0.92681 1.00000
  O8 O 0.89015 0.68722 0.07319 1.00000
  O9 O 0.03524 0.66647 0.51659 1.00000
  O10 O 0.36676 0.75000 0.25000 1.00000
  O11 O 0.65055 0.81278 0.42681 1.00000
  O12 O 0.78170 0.16647 0.01659 1.00000
  O13 O 0.07900 0.99064 0.65324 1.00000
  O14 O 0.27713 0.49064 0.15324 1.00000
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