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CsCdI3

Alexandria ALEX

Alex-ID: agm024449354 · Space group: P-1 (#2)

Basic Information

Formula
CsCdI3
Alex-ID
agm024449354
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
554.57
ų
Cell a
7.1607
Å
Cell b
8.5984
Å
Cell c
9.2971
Å
α angle
104.32
°
β angle
90.55
°
γ angle
89.27
°

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
0.0122
eV/atom
Formation energy
-0.9936
eV/atom
Corrected total energy
-22.7968
eV
Raw total energy
-22.7968
eV

Electronic Structure

Indirect band gap
2.7400
eV
Direct band gap
2.7400
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5092_spg12

Decomposition

CsCdI3

Computed at

2025-02-27 03:56:36

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: agm024449354).

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 agm024449354
data_agm024449354
_cell_length_a     7.16071
_cell_length_b     8.59835
_cell_length_c     9.29715
_cell_angle_alpha  104.32405
_cell_angle_beta   90.55023
_cell_angle_gamma  89.26773
_cell_volume       554.57470
_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 0.75214 0.67980 0.32321 1.00000
  Cs2 Cs 0.24786 0.32020 0.67679 1.00000
  Cd1 Cd 0.15558 0.08367 0.17409 1.00000
  Cd2 Cd 0.84442 0.91633 0.82591 1.00000
  I1 I 0.76422 0.59080 0.72873 1.00000
  I2 I 0.23578 0.40920 0.27127 1.00000
  I3 I 0.74990 0.05821 0.13017 1.00000
  I4 I 0.25010 0.94179 0.86983 1.00000
  I5 I 0.25309 0.89568 0.36734 1.00000
  I6 I 0.74691 0.10432 0.63266 1.00000
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