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Zn2Cl

Alexandria ALEX

Alex-ID: agm005430157 · Space group: Fd-3m (#227)

Basic Information

Formula
Zn2Cl
Alex-ID
agm005430157
Elements
2
Sites
6
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
114.68
ų
Cell a
5.4534
Å
Cell b
5.4534
Å
Cell c
5.4534
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2Cl
Zn
4.00 · 66.7%
Cl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.5826
eV/atom
Formation energy
-0.1899
eV/atom
Corrected total energy
-8.7602
eV
Raw total energy
-8.7602
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7938
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2_1_spg227

Decomposition

ZnCl2 Zn

Computed at

2023-03-20 14:12:39.945047

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: agm005430157).

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 agm005430157
data_agm005430157
_cell_length_a     5.45338
_cell_length_b     5.45338
_cell_length_c     5.45338
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       114.67871
_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
  Zn1 Zn 0.62500 0.12500 0.12500 1.00000
  Zn2 Zn 0.12500 0.62500 0.12500 1.00000
  Zn3 Zn 0.12500 0.12500 0.62500 1.00000
  Zn4 Zn 0.12500 0.12500 0.12500 1.00000
  Cl1 Cl 0.50000 0.50000 0.50000 1.00000
  Cl2 Cl 0.75000 0.75000 0.75000 1.00000
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