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NaZnPbCl5

Alexandria ALEX

Alex-ID: agm005068043 · Space group: C2/c (#15)

Basic Information

Formula
NaZnPbCl5
Alex-ID
agm005068043
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
444.62
ų
Cell a
7.3371
Å
Cell b
7.3371
Å
Cell c
9.3717
Å
α angle
103.70
°
β angle
103.70
°
γ angle
106.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaZnPbCl5
Na
2.00 · 12.5%
Zn
2.00 · 12.5%
Pb
2.00 · 12.5%
Cl
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0581
eV/atom
Formation energy
-1.6413
eV/atom
Corrected total energy
-51.4097
eV
Raw total energy
-51.4097
eV

Electronic Structure

Indirect band gap
3.2269
eV
Direct band gap
3.2269
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

ABCD5_28_spg15

Decomposition

ZnCl2 Na2ZnCl4 PbCl2

Computed at

2022-07-12 22:01:07.764962

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: agm005068043).

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 agm005068043
data_agm005068043
_cell_length_a     7.33709
_cell_length_b     7.33709
_cell_length_c     9.37170
_cell_angle_alpha  103.69717
_cell_angle_beta   103.69717
_cell_angle_gamma  106.38101
_cell_volume       444.62277
_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
  Na1 Na 0.00000 0.00000 0.50000 1.00000
  Na2 Na 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.66691 0.33309 0.25000 1.00000
  Zn2 Zn 0.33309 0.66691 0.75000 1.00000
  Pb1 Pb 0.33014 0.66986 0.25000 1.00000
  Pb2 Pb 0.66986 0.33014 0.75000 1.00000
  Cl1 Cl 0.10227 0.89773 0.25000 1.00000
  Cl2 Cl 0.89773 0.10227 0.75000 1.00000
  Cl3 Cl 0.91289 0.35273 0.13235 1.00000
  Cl4 Cl 0.08711 0.64727 0.86765 1.00000
  Cl5 Cl 0.64727 0.08711 0.36765 1.00000
  Cl6 Cl 0.35273 0.91289 0.63235 1.00000
  Cl7 Cl 0.71710 0.61483 0.44432 1.00000
  Cl8 Cl 0.28290 0.38517 0.55568 1.00000
  Cl9 Cl 0.38517 0.28290 0.05568 1.00000
  Cl10 Cl 0.61483 0.71710 0.94432 1.00000
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