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Ba3I3O

Alexandria ALEX

Alex-ID: agm005980985 · Space group: Cmcm (#63)

Basic Information

Formula
Ba3I3O
Alex-ID
agm005980985
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
657.84
ų
Cell a
7.0323
Å
Cell b
9.7345
Å
Cell c
9.7344
Å
α angle
99.18
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3I3O
Ba
6.00 · 42.9%
I
6.00 · 42.9%
O
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1053
eV/atom
Formation energy
-1.9391
eV/atom
Corrected total energy
-57.9006
eV
Raw total energy
-56.4961
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0214
eV
DOS at Fermi level
2.9961
Total magnetisation
1.8336
μB

Additional Information

Prototype ID

AB3C3_46_spg11

Decomposition

Ba4I6O Ba2I2O Ba

Computed at

2023-08-06 13:35:07.570662

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: agm005980985).

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 agm005980985
data_agm005980985
_cell_length_a     7.03235
_cell_length_b     9.73452
_cell_length_c     9.73438
_cell_angle_alpha  99.18213
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       657.84269
_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 0.54888 0.77195 1.00000
  Ba2 Ba 0.75000 0.22803 0.45109 1.00000
  Ba3 Ba 0.75000 0.13965 0.86032 1.00000
  Ba4 Ba 0.25000 0.45112 0.22805 1.00000
  Ba5 Ba 0.25000 0.77197 0.54891 1.00000
  Ba6 Ba 0.25000 0.86035 0.13968 1.00000
  I1 I 0.25000 0.58442 0.86296 1.00000
  I2 I 0.25000 0.13706 0.41560 1.00000
  I3 I 0.25000 0.10588 0.89415 1.00000
  I4 I 0.75000 0.41558 0.13704 1.00000
  I5 I 0.75000 0.86294 0.58440 1.00000
  I6 I 0.75000 0.89412 0.10585 1.00000
  O1 O 0.75000 0.30186 0.69811 1.00000
  O2 O 0.25000 0.69814 0.30189 1.00000
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