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BiTeIO3

Alexandria ALEX

Alex-ID: agm005238346 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
BiTeIO3
Alex-ID
agm005238346
Elements
4
Sites
24
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
480.03
ų
Cell a
3.9770
Å
Cell b
3.9770
Å
Cell c
30.3498
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BiTeIO3
Bi
4.00 · 16.7%
Te
4.00 · 16.7%
I
4.00 · 16.7%
O
12.00 · 50.0%

Energy & Stability

Energy above hull
0.1326
eV/atom
Formation energy
-1.2202
eV/atom
Corrected total energy
-123.0751
eV
Raw total energy
-114.6476
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3405
eV
DOS at Fermi level
1.5021
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_86_spg129

Decomposition

BiIO TeO2

Computed at

2023-05-09 23:47:18.480964

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: agm005238346).

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 agm005238346
data_agm005238346
_cell_length_a     3.97702
_cell_length_b     3.97702
_cell_length_c     30.34976
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       480.03296
_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 0.50000 0.00000 0.95869 1.00000
  Bi2 Bi 0.00000 0.50000 0.04131 1.00000
  Bi3 Bi 0.00000 0.50000 0.70979 1.00000
  Bi4 Bi 0.50000 0.00000 0.29021 1.00000
  Te1 Te 0.50000 0.00000 0.78354 1.00000
  Te2 Te 0.00000 0.50000 0.21646 1.00000
  Te3 Te 0.50000 0.00000 0.62805 1.00000
  Te4 Te 0.00000 0.50000 0.37195 1.00000
  I1 I 0.00000 0.50000 0.89629 1.00000
  I2 I 0.50000 0.00000 0.10371 1.00000
  I3 I 0.50000 0.00000 0.43873 1.00000
  I4 I 0.00000 0.50000 0.56127 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.00000 0.00000 0.00000 1.00000
  O3 O 0.50000 0.50000 0.76862 1.00000
  O4 O 0.00000 0.00000 0.76862 1.00000
  O5 O 0.00000 0.00000 0.23138 1.00000
  O6 O 0.50000 0.50000 0.23138 1.00000
  O7 O 0.50000 0.50000 0.65694 1.00000
  O8 O 0.00000 0.00000 0.65694 1.00000
  O9 O 0.00000 0.00000 0.34306 1.00000
  O10 O 0.50000 0.50000 0.34306 1.00000
  O11 O 0.50000 0.00000 0.71804 1.00000
  O12 O 0.00000 0.50000 0.28196 1.00000
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