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Ba(ZnCl3)2

Alexandria ALEX

Alex-ID: agm098000565 · Space group: Amm2 (#38)

Basic Information

Formula
Ba(ZnCl3)2
Alex-ID
agm098000565
Elements
3
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
275.57
ų
Cell a
5.3664
Å
Cell b
5.3658
Å
Cell c
9.5868
Å
α angle
90.01
°
β angle
89.95
°
γ angle
93.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(ZnCl3)2
Ba
1.00 · 11.1%
Zn
2.00 · 22.2%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0379
eV/atom
Formation energy
-1.9772
eV/atom
Corrected total energy
-29.7972
eV
Raw total energy
-29.7972
eV

Electronic Structure

Indirect band gap
4.2857
eV
Direct band gap
4.3174
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3000_spg2

Decomposition

BaZnCl4 ZnCl2

Computed at

2025-04-06 19:51:58

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: agm098000565).

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 agm098000565
data_agm098000565
_cell_length_a     5.36640
_cell_length_b     5.36585
_cell_length_c     9.58682
_cell_angle_alpha  90.01088
_cell_angle_beta   89.94726
_cell_angle_gamma  93.40280
_cell_volume       275.56854
_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 0.59371 0.29507 0.75000 1.00000
  Zn1 Zn 0.88150 0.00688 0.08741 1.00000
  Zn2 Zn 0.88262 0.00714 0.41256 1.00000
  Cl1 Cl 0.60347 0.80078 0.93952 1.00000
  Cl2 Cl 0.08877 0.28494 0.56044 1.00000
  Cl3 Cl 0.60484 0.80080 0.56084 1.00000
  Cl4 Cl 0.65909 0.22965 0.25029 1.00000
  Cl5 Cl 0.08783 0.28452 0.93925 1.00000
  Cl6 Cl 0.09816 0.79022 0.24968 1.00000
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