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CsCdI3

Alexandria ALEX

Alex-ID: agm003705472 · Space group: C2/m (#12)

Basic Information

Formula
CsCdI3
Alex-ID
agm003705472
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
511.58
ų
Cell a
6.1343
Å
Cell b
9.2323
Å
Cell c
9.2452
Å
α angle
77.71
°
β angle
89.66
°
γ angle
89.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCdI3
Cs
2.00 · 20.0%
Cd
2.00 · 20.0%
I
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0134
eV/atom
Formation energy
-0.9925
eV/atom
Corrected total energy
-22.7854
eV
Raw total energy
-22.7854
eV

Electronic Structure

Indirect band gap
2.7517
eV
Direct band gap
2.7517
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1901_spg12

Decomposition

CsCdI3

Computed at

2022-04-15 14:15:59.271517

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: agm003705472).

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 agm003705472
data_agm003705472
_cell_length_a     6.13434
_cell_length_b     9.23233
_cell_length_c     9.24518
_cell_angle_alpha  77.71148
_cell_angle_beta   89.65524
_cell_angle_gamma  89.64055
_cell_volume       511.58100
_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 0.98505 0.15533 0.59346 1.00000
  Cs2 Cs 0.49959 0.74910 0.18878 1.00000
  Cd1 Cd 0.74249 0.62236 0.72157 1.00000
  Cd2 Cd 0.74228 0.28205 0.06066 1.00000
  I1 I 0.50147 0.34655 0.78509 1.00000
  I2 I 0.98317 0.55782 0.99724 1.00000
  I3 I 0.49606 0.28601 0.31325 1.00000
  I4 I 0.49621 0.87502 0.72673 1.00000
  I5 I 0.98849 0.02939 0.05530 1.00000
  I6 I 0.98857 0.61817 0.46897 1.00000
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