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CsCd(CuI3)2

Alexandria ALEX

Alex-ID: agm004979062 · Space group: C2/c (#15)

Basic Information

Formula
CsCd(CuI3)2
Alex-ID
agm004979062
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
956.75
ų
Cell a
8.2742
Å
Cell b
11.0933
Å
Cell c
11.0933
Å
α angle
96.26
°
β angle
77.42
°
γ angle
77.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCd(CuI3)2
Cs
2.00 · 10.0%
Cd
2.00 · 10.0%
Cu
4.00 · 20.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0904
eV/atom
Formation energy
-0.4831
eV/atom
Corrected total energy
-48.4641
eV
Raw total energy
-48.4641
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0231
eV
DOS at Fermi level
23.1516
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_416_spg15

Decomposition

CsI4 CsCdI3 CdI2 Cu3I4

Computed at

2022-07-22 18:21:05.463621

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: agm004979062).

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 agm004979062
data_agm004979062
_cell_length_a     8.27416
_cell_length_b     11.09335
_cell_length_c     11.09335
_cell_angle_alpha  96.26393
_cell_angle_beta   77.42049
_cell_angle_gamma  77.42049
_cell_volume       956.75050
_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 0.88551 0.11449 1.00000
  Cs2 Cs 0.75000 0.11449 0.88551 1.00000
  Cd1 Cd 0.25000 0.22660 0.77340 1.00000
  Cd2 Cd 0.75000 0.77340 0.22660 1.00000
  Cu1 Cu 0.32580 0.74751 0.62636 1.00000
  Cu2 Cu 0.17420 0.37364 0.25249 1.00000
  Cu3 Cu 0.67420 0.25249 0.37364 1.00000
  Cu4 Cu 0.82580 0.62636 0.74751 1.00000
  I1 I 0.22795 0.96408 0.77953 1.00000
  I2 I 0.27205 0.22047 0.03592 1.00000
  I3 I 0.77205 0.03592 0.22047 1.00000
  I4 I 0.72795 0.77953 0.96408 1.00000
  I5 I 0.43608 0.80499 0.39450 1.00000
  I6 I 0.06392 0.60550 0.19501 1.00000
  I7 I 0.56392 0.19501 0.60550 1.00000
  I8 I 0.93608 0.39450 0.80499 1.00000
  I9 I 0.04518 0.69912 0.59285 1.00000
  I10 I 0.45482 0.40715 0.30088 1.00000
  I11 I 0.95482 0.30088 0.40715 1.00000
  I12 I 0.54518 0.59285 0.69912 1.00000
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