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BiIO4

Alexandria ALEX

Alex-ID: agm005758258 · Space group: P-1 (#2)

Basic Information

Formula
BiIO4
Alex-ID
agm005758258
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
190.81
ų
Cell a
6.0793
Å
Cell b
5.6657
Å
Cell c
6.9470
Å
α angle
118.98
°
β angle
114.23
°
γ angle
77.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BiIO4
Bi
2.00 · 16.7%
I
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0736
eV/atom
Formation energy
-1.1588
eV/atom
Corrected total energy
-64.4328
eV
Raw total energy
-58.8145
eV

Electronic Structure

Indirect band gap
2.5755
eV
Direct band gap
3.0065
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1240_spg15

Decomposition

BiIO4

Computed at

2023-07-30 22:27:42.950597

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: agm005758258).

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 agm005758258
data_agm005758258
_cell_length_a     6.07925
_cell_length_b     5.66572
_cell_length_c     6.94703
_cell_angle_alpha  118.98108
_cell_angle_beta   114.23284
_cell_angle_gamma  77.30885
_cell_volume       190.80737
_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 0.35901 0.57928 0.24637 1.00000
  Bi2 Bi 0.64099 0.42073 0.75364 1.00000
  I1 I 0.86114 0.13510 0.28855 1.00000
  I2 I 0.13886 0.86490 0.71145 1.00000
  O1 O 0.28105 0.99693 0.58858 1.00000
  O2 O 0.91001 0.77381 0.06278 1.00000
  O3 O 0.26558 0.48160 0.47541 1.00000
  O4 O 0.38107 0.76933 0.93498 1.00000
  O5 O 0.71895 0.00308 0.41142 1.00000
  O6 O 0.73443 0.51840 0.52459 1.00000
  O7 O 0.08999 0.22619 0.93722 1.00000
  O8 O 0.61893 0.23067 0.06502 1.00000
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