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Ba(SbBr3)2

Alexandria ALEX

Alex-ID: agm097440346 · Space group: P1 (#1)

Basic Information

Formula
Ba(SbBr3)2
Alex-ID
agm097440346
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
348.30
ų
Cell a
6.0779
Å
Cell b
5.8528
Å
Cell c
10.0471
Å
α angle
88.51
°
β angle
98.24
°
γ angle
80.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(SbBr3)2
Ba
1.00 · 11.1%
Sb
2.00 · 22.2%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1026
eV/atom
Formation energy
-0.9986
eV/atom
Corrected total energy
-29.1924
eV
Raw total energy
-29.1924
eV

Electronic Structure

Indirect band gap
2.0291
eV
Direct band gap
2.2284
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_705_spg12

Decomposition

SbBr3 Sb BaBr2

Computed at

2025-04-06 18:55:04

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: agm097440346).

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 agm097440346
data_agm097440346
_cell_length_a     6.07794
_cell_length_b     5.85278
_cell_length_c     10.04713
_cell_angle_alpha  88.51476
_cell_angle_beta   98.24315
_cell_angle_gamma  80.39557
_cell_volume       348.29898
_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 0.33630 0.51580 0.74124 1.00000
  Sb1 Sb 0.99647 0.98549 0.09991 1.00000
  Sb2 Sb 0.99192 0.31715 0.31022 1.00000
  Br1 Br 0.76297 0.42843 0.00946 1.00000
  Br2 Br 0.28782 0.09903 0.51286 1.00000
  Br3 Br 0.31775 0.01009 0.90497 1.00000
  Br4 Br 0.70824 0.96884 0.28581 1.00000
  Br5 Br 0.80211 0.58125 0.63687 1.00000
  Br6 Br 0.29643 0.59392 0.24866 1.00000
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