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BaZnPbCl6

Alexandria ALEX

Alex-ID: agm005099641 · Space group: P312 (#149)

Basic Information

Formula
BaZnPbCl6
Alex-ID
agm005099641
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
282.46
ų
Cell a
7.0452
Å
Cell b
7.0452
Å
Cell c
6.5726
Å
α angle
90.01
°
β angle
89.99
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaZnPbCl6
Ba
1.00 · 11.1%
Zn
1.00 · 11.1%
Pb
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0737
eV/atom
Formation energy
-1.9461
eV/atom
Corrected total energy
-31.9476
eV
Raw total energy
-31.9476
eV

Electronic Structure

Indirect band gap
3.9436
eV
Direct band gap
4.1187
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

BaZnCl4 PbCl2

Computed at

2022-12-14 19:04:36.969273

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: agm005099641).

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 agm005099641
data_agm005099641
_cell_length_a     7.04524
_cell_length_b     7.04524
_cell_length_c     6.57258
_cell_angle_alpha  90.01266
_cell_angle_beta   89.98702
_cell_angle_gamma  59.97879
_cell_volume       282.46494
_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 0.99997 1.00000 0.99999 1.00000
  Zn1 Zn 0.33330 0.33334 0.49999 1.00000
  Pb1 Pb 0.66659 0.66662 0.49999 1.00000
  Cl1 Cl 0.04212 0.33865 0.27551 1.00000
  Cl2 Cl 0.33862 0.04214 0.72447 1.00000
  Cl3 Cl 0.61910 0.33875 0.72456 1.00000
  Cl4 Cl 0.04196 0.61941 0.72428 1.00000
  Cl5 Cl 0.33872 0.61914 0.27542 1.00000
  Cl6 Cl 0.61938 0.04200 0.27570 1.00000
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