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CsK(CdI3)2

Alexandria ALEX

Alex-ID: agm062076513 · Space group: C2/c (#15)

Basic Information

Formula
CsK(CdI3)2
Alex-ID
agm062076513
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,023.03
ų
Cell a
11.1040
Å
Cell b
11.1040
Å
Cell c
8.6568
Å
α angle
78.54
°
β angle
101.46
°
γ angle
95.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsK(CdI3)2
Cs
2.00 · 10.0%
K
2.00 · 10.0%
Cd
4.00 · 20.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0084
eV/atom
Formation energy
-0.9689
eV/atom
Corrected total energy
-45.5911
eV
Raw total energy
-45.5911
eV

Electronic Structure

Indirect band gap
2.4317
eV
Direct band gap
2.4317
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_83_spg5

Decomposition

CsCdI3 KI CdI2

Computed at

2025-01-18 10:14:59

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: agm062076513).

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 agm062076513
data_agm062076513
_cell_length_a     11.10400
_cell_length_b     11.10400
_cell_length_c     8.65677
_cell_angle_alpha  78.54119
_cell_angle_beta   101.45881
_cell_angle_gamma  95.88629
_cell_volume       1023.02904
_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 0.67926 0.67926 0.25000 1.00000
  Cs2 Cs 0.32074 0.32074 0.75000 1.00000
  K1 K 0.10677 0.10677 0.25000 1.00000
  K2 K 0.89323 0.89323 0.75000 1.00000
  Cd1 Cd 0.19062 0.62532 0.24966 1.00000
  Cd2 Cd 0.62532 0.19062 0.25034 1.00000
  Cd3 Cd 0.80938 0.37468 0.75034 1.00000
  Cd4 Cd 0.37468 0.80938 0.74966 1.00000
  I1 I 0.02159 0.80551 0.16090 1.00000
  I2 I 0.80551 0.02159 0.33910 1.00000
  I3 I 0.97841 0.19449 0.83910 1.00000
  I4 I 0.19449 0.97841 0.66090 1.00000
  I5 I 0.08559 0.39238 0.35291 1.00000
  I6 I 0.39238 0.08559 0.14709 1.00000
  I7 I 0.91441 0.60762 0.64709 1.00000
  I8 I 0.60762 0.91441 0.85291 1.00000
  I9 I 0.32748 0.60271 0.00320 1.00000
  I10 I 0.60271 0.32748 0.49680 1.00000
  I11 I 0.67252 0.39729 0.99680 1.00000
  I12 I 0.39729 0.67252 0.50320 1.00000
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