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BaInBrCl2

Alexandria ALEX

Alex-ID: agm004998634 · Space group: P2_1/m (#11)

Basic Information

Formula
BaInBrCl2
Alex-ID
agm004998634
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
405.99
ų
Cell a
5.0693
Å
Cell b
8.4329
Å
Cell c
11.1747
Å
α angle
121.80
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaInBrCl2
Ba
2.00 · 20.0%
In
2.00 · 20.0%
Br
2.00 · 20.0%
Cl
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0570
eV/atom
Formation energy
-1.9724
eV/atom
Corrected total energy
-37.4697
eV
Raw total energy
-37.4697
eV

Electronic Structure

Indirect band gap
3.3992
eV
Direct band gap
3.5543
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1652_spg11

Decomposition

InBr BaCl2

Computed at

2022-07-04 03:18:32.448526

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: agm004998634).

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 agm004998634
data_agm004998634
_cell_length_a     5.06933
_cell_length_b     8.43292
_cell_length_c     11.17468
_cell_angle_alpha  121.80272
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       405.98996
_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 0.25000 0.30515 0.06142 1.00000
  Ba2 Ba 0.75000 0.69485 0.93858 1.00000
  In1 In 0.25000 0.25733 0.49654 1.00000
  In2 In 0.75000 0.74267 0.50346 1.00000
  Br1 Br 0.25000 0.96913 0.13065 1.00000
  Br2 Br 0.75000 0.03087 0.86935 1.00000
  Cl1 Cl 0.75000 0.48653 0.61038 1.00000
  Cl2 Cl 0.25000 0.51347 0.38962 1.00000
  Cl3 Cl 0.75000 0.56523 0.15485 1.00000
  Cl4 Cl 0.25000 0.43477 0.84515 1.00000
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