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Ba(In3Br4)2

Alexandria ALEX

Alex-ID: agm072967047 · Space group: R-3 (#148)

Basic Information

Formula
Ba(In3Br4)2
Alex-ID
agm072967047
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
572.91
ų
Cell a
8.3055
Å
Cell b
8.3055
Å
Cell c
8.3055
Å
α angle
89.87
°
β angle
89.87
°
γ angle
89.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(In3Br4)2
Ba
1.00 · 6.7%
In
6.00 · 40.0%
Br
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0608
eV/atom
Formation energy
-0.8974
eV/atom
Corrected total energy
-45.3851
eV
Raw total energy
-45.3851
eV

Electronic Structure

Indirect band gap
1.7200
eV
Direct band gap
1.7545
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

InBr BaBr2

Computed at

2024-10-05 11:18:54.714209

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: agm072967047).

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 agm072967047
data_agm072967047
_cell_length_a     8.30546
_cell_length_b     8.30546
_cell_length_c     8.30546
_cell_angle_alpha  89.87025
_cell_angle_beta   89.87025
_cell_angle_gamma  89.87025
_cell_volume       572.91169
_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 0.00000 0.00000 0.00000 1.00000
  In1 In 0.78450 0.62356 0.41412 1.00000
  In2 In 0.62356 0.41412 0.78450 1.00000
  In3 In 0.41412 0.78450 0.62356 1.00000
  In4 In 0.21550 0.37644 0.58588 1.00000
  In5 In 0.37644 0.58588 0.21550 1.00000
  In6 In 0.58588 0.21550 0.37644 1.00000
  Br1 Br 0.76944 0.76944 0.76944 1.00000
  Br2 Br 0.23056 0.23056 0.23056 1.00000
  Br3 Br 0.22037 0.65943 0.90625 1.00000
  Br4 Br 0.65943 0.90625 0.22037 1.00000
  Br5 Br 0.90625 0.22037 0.65943 1.00000
  Br6 Br 0.77963 0.34057 0.09375 1.00000
  Br7 Br 0.34057 0.09375 0.77963 1.00000
  Br8 Br 0.09375 0.77963 0.34057 1.00000
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