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BaCl2

Alexandria ALEX

Alex-ID: agm003200656 · Space group: Cmc2_1 (#36)

Basic Information

Formula
BaCl2
Alex-ID
agm003200656
Elements
2
Sites
6
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
187.15
ų
Cell a
5.8570
Å
Cell b
5.8570
Å
Cell c
7.5854
Å
α angle
90.00
°
β angle
90.00
°
γ angle
45.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCl2
Ba
2.00 · 33.3%
Cl
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0882
eV/atom
Formation energy
-2.8651
eV/atom
Corrected total energy
-26.0512
eV
Raw total energy
-26.0512
eV

Electronic Structure

Indirect band gap
4.3081
eV
Direct band gap
4.3081
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_7_spg36

Decomposition

BaCl2

Computed at

2021-12-05 12:37:53.586746

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: agm003200656).

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 agm003200656
data_agm003200656
_cell_length_a     5.85702
_cell_length_b     5.85702
_cell_length_c     7.58541
_cell_angle_alpha  90.00303
_cell_angle_beta   90.00303
_cell_angle_gamma  45.99073
_cell_volume       187.15389
_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 0.02736 0.02736 0.94069 1.00000
  Ba2 Ba 0.25048 0.25048 0.44069 1.00000
  Cl1 Cl 0.65513 0.65513 0.71723 1.00000
  Cl2 Cl 0.62260 0.62260 0.21729 1.00000
  Cl3 Cl 0.94534 0.94534 0.50870 1.00000
  Cl4 Cl 0.33242 0.33242 0.00873 1.00000
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