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BaIBr

Alexandria ALEX

Alex-ID: agm073455484 · Space group: Cm (#8)

Basic Information

Formula
BaIBr
Alex-ID
agm073455484
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
429.95
ų
Cell a
10.1605
Å
Cell b
10.1605
Å
Cell c
8.3396
Å
α angle
84.52
°
β angle
95.48
°
γ angle
149.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaIBr
Ba
3.00 · 33.3%
I
3.00 · 33.3%
Br
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0364
eV/atom
Formation energy
-1.9837
eV/atom
Corrected total energy
-33.2903
eV
Raw total energy
-33.2903
eV

Electronic Structure

Indirect band gap
4.0279
eV
Direct band gap
4.0446
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7482_spg8

Decomposition

BaIBr

Computed at

2024-12-20 21:43:24

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: agm073455484).

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 agm073455484
data_agm073455484
_cell_length_a     10.16049
_cell_length_b     10.16049
_cell_length_c     8.33961
_cell_angle_alpha  84.51747
_cell_angle_beta   95.48253
_cell_angle_gamma  149.87719
_cell_volume       429.94878
_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 0.69008 0.30992 0.29341 1.00000
  Ba2 Ba 0.02319 0.97681 0.65946 1.00000
  Ba3 Ba 0.31061 0.68939 0.83723 1.00000
  I1 I 0.84279 0.15721 0.56692 1.00000
  I2 I 0.14875 0.85125 0.01547 1.00000
  I3 I 0.52025 0.47975 0.37930 1.00000
  Br1 Br 0.81682 0.18318 0.06610 1.00000
  Br2 Br 0.18194 0.81806 0.53697 1.00000
  Br3 Br 0.47762 0.52238 0.85895 1.00000
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