Navigation

HEAS Data Platform · Materials Science Database

Cs6CdI8

Alexandria ALEX

Alex-ID: agm005996702 · Space group: R-3 (#148)

Basic Information

Formula
Cs6CdI8
Alex-ID
agm005996702
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
811.27
ų
Cell a
9.8576
Å
Cell b
9.8576
Å
Cell c
9.8576
Å
α angle
69.47
°
β angle
69.47
°
γ angle
69.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs6CdI8
Cs
6.00 · 40.0%
Cd
1.00 · 6.7%
I
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0491
eV/atom
Formation energy
-1.3266
eV/atom
Corrected total energy
-38.3621
eV
Raw total energy
-38.3621
eV

Electronic Structure

Indirect band gap
2.6456
eV
Direct band gap
2.6613
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_96_spg148

Decomposition

Cs2CdI4 CsI

Computed at

2023-08-31 01:42:41.150993

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: agm005996702).

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 agm005996702
data_agm005996702
_cell_length_a     9.85758
_cell_length_b     9.85758
_cell_length_c     9.85758
_cell_angle_alpha  69.47100
_cell_angle_beta   69.47099
_cell_angle_gamma  69.47098
_cell_volume       811.27409
_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 0.05766 0.48520 0.69867 1.00000
  Cs2 Cs 0.30133 0.94234 0.51480 1.00000
  Cs3 Cs 0.51480 0.30133 0.94234 1.00000
  Cs4 Cs 0.48520 0.69867 0.05766 1.00000
  Cs5 Cs 0.69867 0.05766 0.48520 1.00000
  Cs6 Cs 0.94234 0.51480 0.30133 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  I1 I 0.15142 0.70030 0.90863 1.00000
  I2 I 0.09137 0.84858 0.29970 1.00000
  I3 I 0.29970 0.09137 0.84858 1.00000
  I4 I 0.65203 0.65203 0.65203 1.00000
  I5 I 0.34797 0.34797 0.34797 1.00000
  I6 I 0.70030 0.90863 0.15142 1.00000
  I7 I 0.90863 0.15142 0.70030 1.00000
  I8 I 0.84858 0.29970 0.09137 1.00000
Get direct link