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BaBi4(IO2)2

Alexandria ALEX

Alex-ID: agm005508543 · Space group: I4/mmm (#139)

Basic Information

Formula
BaBi4(IO2)2
Alex-ID
agm005508543
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
287.99
ų
Cell a
17.5514
Å
Cell b
17.5514
Å
Cell c
17.5514
Å
α angle
166.66
°
β angle
166.66
°
γ angle
18.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaBi4(IO2)2
Ba
1.00 · 9.1%
Bi
4.00 · 36.4%
I
2.00 · 18.2%
O
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2811
eV/atom
Formation energy
-1.2603
eV/atom
Corrected total energy
-54.2433
eV
Raw total energy
-51.4342
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8123
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C4D4_33_spg139

Decomposition

BiIO Bi4I2O5 BaBiIO2 Bi

Computed at

2023-03-16 19:43:58.166842

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: agm005508543).

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 agm005508543
data_agm005508543
_cell_length_a     17.55143
_cell_length_b     17.55143
_cell_length_c     17.55143
_cell_angle_alpha  166.65578
_cell_angle_beta   166.65578
_cell_angle_gamma  18.91472
_cell_volume       287.98586
_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
  Ba1 Ba 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.08064 0.08064 0.00000 1.00000
  Bi2 Bi 0.91936 0.91936 0.00000 1.00000
  Bi3 Bi 0.77512 0.77512 0.00000 1.00000
  Bi4 Bi 0.22488 0.22488 0.00000 1.00000
  I1 I 0.33364 0.33364 0.00000 1.00000
  I2 I 0.66636 0.66636 0.00000 1.00000
  O1 O 0.94644 0.44644 0.50000 1.00000
  O2 O 0.44644 0.94644 0.50000 1.00000
  O3 O 0.55356 0.05356 0.50000 1.00000
  O4 O 0.05356 0.55356 0.50000 1.00000
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