Navigation

HEAS Data Platform · Materials Science Database

Cs4(CuI4)3

Alexandria ALEX

Alex-ID: agm008286604 · Space group: Im-3 (#204)

Basic Information

Formula
Cs4(CuI4)3
Alex-ID
agm008286604
Elements
3
Sites
19
Space group
Im-3 (#204)
Crystal system
cubic
Volume
1,156.65
ų
Cell a
11.4537
Å
Cell b
11.4537
Å
Cell c
11.4537
Å
α angle
109.16
°
β angle
109.59
°
γ angle
109.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4(CuI4)3
Cs
4.00 · 21.1%
Cu
3.00 · 15.8%
I
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1384
eV/atom
Formation energy
-0.5882
eV/atom
Corrected total energy
-45.6825
eV
Raw total energy
-45.6825
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
26.9947
Total magnetisation
2.1270
μB

Additional Information

Prototype ID

A3B4C12_66_spg204

Decomposition

CsI3 Cu3I4 CsI

Computed at

2024-03-04 14:07:30.754190

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: agm008286604).

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 agm008286604
data_agm008286604
_cell_length_a     11.45368
_cell_length_b     11.45368
_cell_length_c     11.45368
_cell_angle_alpha  109.15761
_cell_angle_beta   109.58587
_cell_angle_gamma  109.67064
_cell_volume       1156.65380
_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 0.50000 0.50000 0.50000 1.00000
  Cs2 Cs 0.00000 0.50000 0.00000 1.00000
  Cs3 Cs 0.00000 0.00000 0.50000 1.00000
  Cs4 Cs 0.50000 0.00000 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.50000 0.50000 1.00000
  Cu3 Cu 0.50000 0.00000 0.50000 1.00000
  I1 I 0.13950 0.63742 0.77692 1.00000
  I2 I 0.86050 0.36258 0.22308 1.00000
  I3 I 0.86050 0.63742 0.49792 1.00000
  I4 I 0.00145 0.13962 0.86183 1.00000
  I5 I 0.36156 0.00012 0.63857 1.00000
  I6 I 0.63844 0.27701 0.63857 1.00000
  I7 I 0.72220 0.86038 0.86183 1.00000
  I8 I 0.63844 0.99988 0.36143 1.00000
  I9 I 0.13950 0.36258 0.50208 1.00000
  I10 I 0.99855 0.86038 0.13817 1.00000
  I11 I 0.36156 0.72299 0.36143 1.00000
  I12 I 0.27780 0.13962 0.13817 1.00000
Get direct link