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Na6ZnCl8

Alexandria ALEX

Alex-ID: agm005998554 · Space group: Fm-3m (#225)

Basic Information

Formula
Na6ZnCl8
Alex-ID
agm005998554
Elements
3
Sites
15
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
359.71
ų
Cell a
7.9828
Å
Cell b
7.9828
Å
Cell c
7.9828
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na6ZnCl8
Na
6.00 · 40.0%
Zn
1.00 · 6.7%
Cl
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0216
eV/atom
Formation energy
-1.9792
eV/atom
Corrected total energy
-48.9116
eV
Raw total energy
-48.9116
eV

Electronic Structure

Indirect band gap
4.3532
eV
Direct band gap
4.3538
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_4_spg225

Decomposition

Na2ZnCl4 NaCl

Computed at

2023-08-31 08:00:01.203168

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: agm005998554).

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 agm005998554
data_agm005998554
_cell_length_a     7.98285
_cell_length_b     7.98285
_cell_length_c     7.98285
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       359.71493
_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 0.50000 0.50000 1.00000
  Na2 Na 0.50000 0.00000 0.00000 1.00000
  Na3 Na 0.50000 0.50000 0.00000 1.00000
  Na4 Na 0.00000 0.00000 0.50000 1.00000
  Na5 Na 0.00000 0.50000 0.00000 1.00000
  Na6 Na 0.50000 0.00000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.75000 0.75000 0.75000 1.00000
  Cl2 Cl 0.25000 0.25000 0.25000 1.00000
  Cl3 Cl 0.77702 0.22298 0.22298 1.00000
  Cl4 Cl 0.22298 0.77702 0.77702 1.00000
  Cl5 Cl 0.22298 0.22298 0.77702 1.00000
  Cl6 Cl 0.77702 0.77702 0.22298 1.00000
  Cl7 Cl 0.77702 0.22298 0.77702 1.00000
  Cl8 Cl 0.22298 0.77702 0.22298 1.00000
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