Navigation

HEAS Data Platform · Materials Science Database

CsCd2AgI6

Alexandria ALEX

Alex-ID: agm004979092 · Space group: C2/c (#15)

Basic Information

Formula
CsCd2AgI6
Alex-ID
agm004979092
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
956.31
ų
Cell a
8.4265
Å
Cell b
11.9365
Å
Cell c
11.9365
Å
α angle
78.09
°
β angle
63.19
°
γ angle
63.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCd2AgI6
Cs
2.00 · 10.0%
Cd
4.00 · 20.0%
Ag
2.00 · 10.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0232
eV/atom
Formation energy
-0.7099
eV/atom
Corrected total energy
-43.9084
eV
Raw total energy
-43.9084
eV

Electronic Structure

Indirect band gap
1.8882
eV
Direct band gap
1.8896
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_395_spg15

Decomposition

CsCdI3 Cd(AgI2)2 CdI2

Computed at

2022-07-17 19:50:06.407008

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: agm004979092).

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 agm004979092
data_agm004979092
_cell_length_a     8.42654
_cell_length_b     11.93645
_cell_length_c     11.93645
_cell_angle_alpha  78.08941
_cell_angle_beta   63.18712
_cell_angle_gamma  63.18712
_cell_volume       956.30867
_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 0.25000 0.68746 0.31254 1.00000
  Cs2 Cs 0.75000 0.31254 0.68746 1.00000
  Cd1 Cd 0.37227 0.82177 0.63027 1.00000
  Cd2 Cd 0.12773 0.36973 0.17823 1.00000
  Cd3 Cd 0.62773 0.17823 0.36973 1.00000
  Cd4 Cd 0.87227 0.63027 0.82177 1.00000
  Ag1 Ag 0.25000 0.16847 0.83153 1.00000
  Ag2 Ag 0.75000 0.83153 0.16847 1.00000
  I1 I 0.09901 0.99754 0.81760 1.00000
  I2 I 0.40099 0.18240 0.00246 1.00000
  I3 I 0.90099 0.00246 0.18240 1.00000
  I4 I 0.59901 0.81760 0.99754 1.00000
  I5 I 0.38926 0.91620 0.39045 1.00000
  I6 I 0.11074 0.60955 0.08380 1.00000
  I7 I 0.61074 0.08380 0.60955 1.00000
  I8 I 0.88926 0.39045 0.91620 1.00000
  I9 I 0.26043 0.61019 0.66498 1.00000
  I10 I 0.23957 0.33502 0.38981 1.00000
  I11 I 0.73957 0.38981 0.33502 1.00000
  I12 I 0.76043 0.66498 0.61019 1.00000
Get direct link