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Ba2IBrO

Alexandria ALEX

Alex-ID: agm024339021 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ba2IBrO
Alex-ID
agm024339021
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
355.63
ų
Cell a
8.9398
Å
Cell b
8.9398
Å
Cell c
9.1238
Å
α angle
101.78
°
β angle
78.22
°
γ angle
150.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2IBrO
Ba
4.00 · 40.0%
I
2.00 · 20.0%
Br
2.00 · 20.0%
O
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0324
eV/atom
Formation energy
-2.3957
eV/atom
Corrected total energy
-48.0101
eV
Raw total energy
-46.6056
eV

Electronic Structure

Indirect band gap
2.8758
eV
Direct band gap
3.0528
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1576
μB

Additional Information

Prototype ID

ABCD2_1554_spg12

Decomposition

Ba2Br2O Ba2I2O

Computed at

2025-03-09 05:33:48

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: agm024339021).

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 agm024339021
data_agm024339021
_cell_length_a     8.93976
_cell_length_b     8.93976
_cell_length_c     9.12383
_cell_angle_alpha  101.78464
_cell_angle_beta   78.21536
_cell_angle_gamma  150.06679
_cell_volume       355.62528
_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 0.36673 0.63327 0.62839 1.00000
  Ba2 Ba 0.63327 0.36673 0.37161 1.00000
  Ba3 Ba 0.16424 0.83576 0.97022 1.00000
  Ba4 Ba 0.83576 0.16424 0.02978 1.00000
  I1 I 0.98514 0.01486 0.28696 1.00000
  I2 I 0.01486 0.98514 0.71304 1.00000
  Br1 Br 0.27363 0.72637 0.32621 1.00000
  Br2 Br 0.72637 0.27363 0.67379 1.00000
  O1 O 0.68252 0.31748 0.10260 1.00000
  O2 O 0.31748 0.68252 0.89740 1.00000
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