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Cs3CeI6

Alexandria ALEX

Alex-ID: agm078474151 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
Cs3CeI6
Alex-ID
agm078474151
Elements
3
Sites
20
Space group
R-3c (#167)
Crystal system
trigonal
Volume
1,160.83
ų
Cell a
10.5097
Å
Cell b
10.5097
Å
Cell c
10.5097
Å
α angle
90.16
°
β angle
90.16
°
γ angle
90.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3CeI6
Cs
6.00 · 30.0%
Ce
2.00 · 10.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5123
eV/atom
Corrected total energy
-65.8531
eV
Raw total energy
-65.8531
eV

Electronic Structure

Indirect band gap
0.2805
eV
Direct band gap
0.2819
eV
DOS at Fermi level
6.9891
Total magnetisation
2.0002
μB

Additional Information

Prototype ID

AB3C6_17_spg148

Decomposition

Cs3CeI6

Computed at

2025-01-09 17:40:28

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: agm078474151).

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 agm078474151
data_agm078474151
_cell_length_a     10.50971
_cell_length_b     10.50971
_cell_length_c     10.50971
_cell_angle_alpha  90.16313
_cell_angle_beta   90.16313
_cell_angle_gamma  90.16313
_cell_volume       1160.82517
_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 0.37959 0.12049 0.74972 1.00000
  Cs2 Cs 0.62041 0.87951 0.25028 1.00000
  Cs3 Cs 0.12049 0.74972 0.37959 1.00000
  Cs4 Cs 0.87951 0.25028 0.62041 1.00000
  Cs5 Cs 0.74972 0.37959 0.12049 1.00000
  Cs6 Cs 0.25028 0.62041 0.87951 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.50000 0.50000 0.50000 1.00000
  I1 I 0.71454 0.05898 0.92732 1.00000
  I2 I 0.28546 0.94102 0.07268 1.00000
  I3 I 0.05898 0.92732 0.71454 1.00000
  I4 I 0.94102 0.07268 0.28546 1.00000
  I5 I 0.92732 0.71454 0.05898 1.00000
  I6 I 0.07268 0.28546 0.94102 1.00000
  I7 I 0.21487 0.42669 0.55954 1.00000
  I8 I 0.78513 0.57331 0.44046 1.00000
  I9 I 0.42669 0.55954 0.21487 1.00000
  I10 I 0.57331 0.44046 0.78513 1.00000
  I11 I 0.55954 0.21487 0.42669 1.00000
  I12 I 0.44046 0.78513 0.57331 1.00000
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