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Cs2Cd3I8

Alexandria ALEX

Alex-ID: agm003354652 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Cd3I8
Alex-ID
agm003354652
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
625.64
ų
Cell a
7.8846
Å
Cell b
8.9291
Å
Cell c
10.2987
Å
α angle
115.69
°
β angle
105.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Cd3I8
Cs
2.00 · 15.4%
Cd
3.00 · 23.1%
I
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0590
eV/atom
Formation energy
-0.8515
eV/atom
Corrected total energy
-27.9546
eV
Raw total energy
-27.9546
eV

Electronic Structure

Indirect band gap
2.2495
eV
Direct band gap
2.3256
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_162_spg12

Decomposition

CsCdI3 CdI2

Computed at

2022-02-03 05:06:20.997654

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: agm003354652).

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 agm003354652
data_agm003354652
_cell_length_a     7.88458
_cell_length_b     8.92908
_cell_length_c     10.29871
_cell_angle_alpha  115.69018
_cell_angle_beta   105.05817
_cell_angle_gamma  90.00000
_cell_volume       625.63805
_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 0.32616 0.25998 0.51996 1.00000
  Cs2 Cs 0.67384 0.74002 0.48004 1.00000
  Cd1 Cd 0.50000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.25671 0.00000 1.00000
  Cd3 Cd 1.00000 0.74329 1.00000 1.00000
  I1 I 0.95478 0.60423 0.20847 1.00000
  I2 I 0.04522 0.39577 0.79153 1.00000
  I3 I 0.89721 0.09517 0.19034 1.00000
  I4 I 0.10279 0.90483 0.80966 1.00000
  I5 I 0.61355 0.67291 0.81753 1.00000
  I6 I 0.61355 0.14462 0.81753 1.00000
  I7 I 0.38645 0.85538 0.18247 1.00000
  I8 I 0.38645 0.32709 0.18247 1.00000
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