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Zn3Cl2

Alexandria ALEX

Alex-ID: agm005506374 · Space group: Fdd2 (#43)

Basic Information

Formula
Zn3Cl2
Alex-ID
agm005506374
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
264.62
ų
Cell a
12.1250
Å
Cell b
8.1014
Å
Cell c
9.3816
Å
α angle
87.50
°
β angle
41.88
°
γ angle
50.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3Cl2
Zn
6.00 · 60.0%
Cl
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2419
eV/atom
Formation energy
-0.6852
eV/atom
Corrected total energy
-19.5365
eV
Raw total energy
-19.5364
eV

Electronic Structure

Indirect band gap
1.4516
eV
Direct band gap
1.5261
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_922_spg43

Decomposition

ZnCl2 Zn

Computed at

2023-03-20 23:19:17.653966

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: agm005506374).

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 agm005506374
data_agm005506374
_cell_length_a     12.12495
_cell_length_b     8.10145
_cell_length_c     9.38160
_cell_angle_alpha  87.49895
_cell_angle_beta   41.87646
_cell_angle_gamma  50.62459
_cell_volume       264.61757
_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 0.16536 0.53414 0.87137 1.00000
  Zn2 Zn 0.42912 0.87137 0.53414 1.00000
  Zn3 Zn 0.71586 0.08464 0.82088 1.00000
  Zn4 Zn 0.37863 0.82088 0.08464 1.00000
  Zn5 Zn 0.30452 0.69548 0.69548 1.00000
  Zn6 Zn 0.55452 0.94548 0.94548 1.00000
  Cl1 Cl 0.73618 0.29569 0.60331 1.00000
  Cl2 Cl 0.36483 0.60331 0.29569 1.00000
  Cl3 Cl 0.95431 0.51382 0.88517 1.00000
  Cl4 Cl 0.64669 0.88517 0.51382 1.00000
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