Navigation

HEAS Data Platform · Materials Science Database

Ca(ZnI3)2

Alexandria ALEX

Alex-ID: agm005688964 · Space group: C2/c (#15)

Basic Information

Formula
Ca(ZnI3)2
Alex-ID
agm005688964
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
737.76
ų
Cell a
7.6918
Å
Cell b
9.9166
Å
Cell c
9.9166
Å
α angle
85.03
°
β angle
81.37
°
γ angle
81.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(ZnI3)2
Ca
2.00 · 11.1%
Zn
4.00 · 22.2%
I
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0462
eV/atom
Formation energy
-0.8916
eV/atom
Corrected total energy
-43.7670
eV
Raw total energy
-43.7670
eV

Electronic Structure

Indirect band gap
2.6177
eV
Direct band gap
2.6177
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_692_spg15

Decomposition

ZnI2 CaI2

Computed at

2023-07-06 14:54:36.424792

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: agm005688964).

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 agm005688964
data_agm005688964
_cell_length_a     7.69179
_cell_length_b     9.91659
_cell_length_c     9.91659
_cell_angle_alpha  85.02905
_cell_angle_beta   81.36514
_cell_angle_gamma  81.36514
_cell_volume       737.75913
_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
  Ca1 Ca 0.25000 0.11027 0.88973 1.00000
  Ca2 Ca 0.75000 0.88973 0.11027 1.00000
  Zn1 Zn 0.19609 0.61390 0.76893 1.00000
  Zn2 Zn 0.30391 0.23107 0.38610 1.00000
  Zn3 Zn 0.80391 0.38610 0.23107 1.00000
  Zn4 Zn 0.69609 0.76893 0.61390 1.00000
  I1 I 0.39213 0.71518 0.55220 1.00000
  I2 I 0.10787 0.44780 0.28482 1.00000
  I3 I 0.60787 0.28482 0.44780 1.00000
  I4 I 0.89213 0.55220 0.71518 1.00000
  I5 I 0.87862 0.86931 0.39292 1.00000
  I6 I 0.62138 0.60708 0.13069 1.00000
  I7 I 0.12138 0.13069 0.60708 1.00000
  I8 I 0.37862 0.39292 0.86931 1.00000
  I9 I 0.13946 0.80266 0.95996 1.00000
  I10 I 0.36054 0.04004 0.19734 1.00000
  I11 I 0.86054 0.19734 0.04004 1.00000
  I12 I 0.63946 0.95996 0.80266 1.00000
Get direct link