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ZnInCl3

Alexandria ALEX

Alex-ID: agm024176918 · Space group: Cmc2_1 (#36)

Basic Information

Formula
ZnInCl3
Alex-ID
agm024176918
Elements
3
Sites
10
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
324.35
ų
Cell a
7.3288
Å
Cell b
6.1314
Å
Cell c
8.0596
Å
α angle
90.00
°
β angle
116.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnInCl3
Zn
2.00 · 20.0%
In
2.00 · 20.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0012
eV/atom
Formation energy
-1.3745
eV/atom
Corrected total energy
-29.3641
eV
Raw total energy
-29.3641
eV

Electronic Structure

Indirect band gap
3.6447
eV
Direct band gap
3.6705
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4661_spg63

Decomposition

Zn(InCl2)2 ZnCl2

Computed at

2024-12-03 00:53:11

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: agm024176918).

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 agm024176918
data_agm024176918
_cell_length_a     7.32880
_cell_length_b     6.13136
_cell_length_c     8.05960
_cell_angle_alpha  90.00000
_cell_angle_beta   116.41687
_cell_angle_gamma  90.00000
_cell_volume       324.34608
_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 0.08114 0.15219 0.16205 1.00000
  Zn2 Zn 0.91886 0.65219 0.83795 1.00000
  In1 In 0.66846 0.82831 0.33369 1.00000
  In2 In 0.33154 0.32831 0.66631 1.00000
  Cl1 Cl 0.58786 0.74965 0.67780 1.00000
  Cl2 Cl 0.41214 0.24965 0.32220 1.00000
  Cl3 Cl 0.07001 0.77004 0.14181 1.00000
  Cl4 Cl 0.92999 0.27004 0.85819 1.00000
  Cl5 Cl 0.91071 0.25050 0.32569 1.00000
  Cl6 Cl 0.08929 0.75050 0.67431 1.00000
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