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BaInCl3

Alexandria ALEX

Alex-ID: agm005778091 · Space group: P2_1/m (#11)

Basic Information

Formula
BaInCl3
Alex-ID
agm005778091
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
339.06
ų
Cell a
4.4534
Å
Cell b
8.8657
Å
Cell c
9.4443
Å
α angle
114.59
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaInCl3
Ba
2.00 · 20.0%
In
2.00 · 20.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0384
eV/atom
Formation energy
-2.1739
eV/atom
Corrected total energy
-38.6469
eV
Raw total energy
-38.6469
eV

Electronic Structure

Indirect band gap
3.3635
eV
Direct band gap
3.4001
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4976_spg11

Decomposition

InCl BaCl2

Computed at

2023-07-03 07:02:35.681302

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: agm005778091).

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 agm005778091
data_agm005778091
_cell_length_a     4.45340
_cell_length_b     8.86568
_cell_length_c     9.44428
_cell_angle_alpha  114.59105
_cell_angle_beta   90.00034
_cell_angle_gamma  90.00052
_cell_volume       339.06325
_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 0.75000 0.01300 0.24926 1.00000
  Ba2 Ba 0.25000 0.98700 0.75074 1.00000
  In1 In 0.25005 0.46845 0.70980 1.00000
  In2 In 0.74995 0.53155 0.29020 1.00000
  Cl1 Cl 0.75001 0.17093 0.62602 1.00000
  Cl2 Cl 0.74999 0.69484 0.63872 1.00000
  Cl3 Cl 0.75000 0.16819 0.99854 1.00000
  Cl4 Cl 0.24999 0.82907 0.37398 1.00000
  Cl5 Cl 0.25000 0.83181 0.00146 1.00000
  Cl6 Cl 0.25001 0.30516 0.36128 1.00000
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