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Cs3(ZnI4)2

Alexandria ALEX

Alex-ID: agm005646414 · Space group: R-3m (#166)

Basic Information

Formula
Cs3(ZnI4)2
Alex-ID
agm005646414
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
638.44
ų
Cell a
8.1700
Å
Cell b
8.1700
Å
Cell c
12.0096
Å
α angle
70.11
°
β angle
70.11
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3(ZnI4)2
Cs
3.00 · 23.1%
Zn
2.00 · 15.4%
I
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0674
eV/atom
Formation energy
-0.9582
eV/atom
Corrected total energy
-29.9831
eV
Raw total energy
-29.9831
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.0184
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C8_243_spg166

Decomposition

CsI4 Cs2ZnI4 ZnI2

Computed at

2023-06-16 17:59:26.454814

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: agm005646414).

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 agm005646414
data_agm005646414
_cell_length_a     8.17000
_cell_length_b     8.17000
_cell_length_c     12.00961
_cell_angle_alpha  70.11432
_cell_angle_beta   70.11434
_cell_angle_gamma  60.00000
_cell_volume       638.44070
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.20973 0.20973 0.37080 1.00000
  Cs3 Cs 0.79027 0.79027 0.62920 1.00000
  Zn1 Zn 0.40504 0.40504 0.78489 1.00000
  Zn2 Zn 0.59496 0.59496 0.21511 1.00000
  I1 I 0.32692 0.32692 0.01924 1.00000
  I2 I 0.67308 0.67308 0.98076 1.00000
  I3 I 0.26387 0.78020 0.69207 1.00000
  I4 I 0.78020 0.26387 0.69207 1.00000
  I5 I 0.26387 0.26387 0.69207 1.00000
  I6 I 0.21980 0.73613 0.30793 1.00000
  I7 I 0.73613 0.21980 0.30793 1.00000
  I8 I 0.73613 0.73613 0.30793 1.00000
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