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Zn(InCl2)2

Alexandria ALEX

Alex-ID: agm012758745 · Space group: Cmmm (#65)

Basic Information

Formula
Zn(InCl2)2
Alex-ID
agm012758745
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
232.00
ų
Cell a
7.8755
Å
Cell b
7.8755
Å
Cell c
3.8209
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(InCl2)2
Zn
1.00 · 14.3%
In
2.00 · 28.6%
Cl
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0804
eV/atom
Formation energy
-1.2227
eV/atom
Corrected total energy
-20.3920
eV
Raw total energy
-20.3920
eV

Electronic Structure

Indirect band gap
1.6026
eV
Direct band gap
1.6113
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_611_spg6

Decomposition

Zn(InCl2)2

Computed at

2024-06-24 11:44:59.627438

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: agm012758745).

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 agm012758745
data_agm012758745
_cell_length_a     7.87549
_cell_length_b     7.87549
_cell_length_c     3.82091
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.77648
_cell_volume       231.99701
_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 0.00000 0.00000 0.00000 1.00000
  In1 In 0.50000 0.00000 0.50000 1.00000
  In2 In 0.00000 0.50000 0.50000 1.00000
  Cl1 Cl 0.20090 0.79910 0.00000 1.00000
  Cl2 Cl 0.82731 0.82731 0.50000 1.00000
  Cl3 Cl 0.17269 0.17269 0.50000 1.00000
  Cl4 Cl 0.79910 0.20090 0.00000 1.00000
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