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Ba3IO2

Alexandria ALEX

Alex-ID: agm003433142 · Space group: P2_1/m (#11)

Basic Information

Formula
Ba3IO2
Alex-ID
agm003433142
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
471.98
ų
Cell a
4.3972
Å
Cell b
7.9731
Å
Cell c
13.6940
Å
α angle
100.55
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3IO2
Ba
6.00 · 50.0%
I
2.00 · 16.7%
O
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0331
eV/atom
Formation energy
-2.3428
eV/atom
Corrected total energy
-62.5830
eV
Raw total energy
-59.7739
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5656
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1003_spg11

Decomposition

Ba2I2O Ba BaO

Computed at

2022-02-13 20:01:04.100053

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: agm003433142).

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 agm003433142
data_agm003433142
_cell_length_a     4.39717
_cell_length_b     7.97311
_cell_length_c     13.69397
_cell_angle_alpha  100.55008
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       471.98325
_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 0.75000 0.83924 0.22587 1.00000
  Ba2 Ba 0.25000 0.16076 0.77413 1.00000
  Ba3 Ba 0.75000 0.60877 0.91370 1.00000
  Ba4 Ba 0.25000 0.39123 0.08630 1.00000
  Ba5 Ba 0.25000 0.17123 0.45904 1.00000
  Ba6 Ba 0.75000 0.82877 0.54096 1.00000
  I1 I 0.25000 0.56505 0.35202 1.00000
  I2 I 0.75000 0.43495 0.64798 1.00000
  O1 O 0.25000 0.43454 0.90648 1.00000
  O2 O 0.75000 0.56546 0.09352 1.00000
  O3 O 0.75000 0.00749 0.40246 1.00000
  O4 O 0.25000 0.99251 0.59754 1.00000
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