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Zn(InCl2)2

Alexandria ALEX

Alex-ID: agm073382508 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Zn(InCl2)2
Alex-ID
agm073382508
Elements
3
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
723.04
ų
Cell a
6.7721
Å
Cell b
7.0474
Å
Cell c
18.8056
Å
α angle
78.98
°
β angle
92.34
°
γ angle
56.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(InCl2)2
Zn
3.00 · 14.3%
In
6.00 · 28.6%
Cl
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0150
eV/atom
Formation energy
-1.2881
eV/atom
Corrected total energy
-62.5489
eV
Raw total energy
-62.5489
eV

Electronic Structure

Indirect band gap
2.7555
eV
Direct band gap
2.8299
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6722_spg1

Decomposition

Zn(InCl2)2

Computed at

2025-03-30 14:36:24

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: agm073382508).

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 agm073382508
data_agm073382508
_cell_length_a     6.77213
_cell_length_b     7.04738
_cell_length_c     18.80557
_cell_angle_alpha  78.97932
_cell_angle_beta   92.34098
_cell_angle_gamma  56.52884
_cell_volume       723.04156
_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 0.01441 0.00182 0.50576 1.00000
  Zn2 Zn 0.14786 0.39841 0.16493 1.00000
  Zn3 Zn 0.33131 0.12611 0.82378 1.00000
  In1 In 0.63726 0.61925 0.62690 1.00000
  In2 In 0.48140 0.73001 0.04319 1.00000
  In3 In 0.92515 0.96346 0.73187 1.00000
  In4 In 0.37912 0.36285 0.38902 1.00000
  In5 In 0.00078 0.94647 0.24202 1.00000
  In6 In 0.65628 0.24297 0.95922 1.00000
  Cl1 Cl 0.12535 0.17233 0.09617 1.00000
  Cl2 Cl 0.30056 0.47104 0.81768 1.00000
  Cl3 Cl 0.88784 0.92356 0.40746 1.00000
  Cl4 Cl 0.84650 0.78614 0.10616 1.00000
  Cl5 Cl 0.31178 0.04786 0.71322 1.00000
  Cl6 Cl 0.34352 0.01791 0.49793 1.00000
  Cl7 Cl 0.68316 0.34786 0.51806 1.00000
  Cl8 Cl 0.68447 0.85691 0.90614 1.00000
  Cl9 Cl 0.06289 0.30066 0.27724 1.00000
  Cl10 Cl 0.14029 0.70761 0.61137 1.00000
  Cl11 Cl 0.04425 0.09913 0.87740 1.00000
  Cl12 Cl 0.49580 0.37762 0.18449 1.00000
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