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Cs2CuICl3

Alexandria ALEX

Alex-ID: agm011689296 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Cs2CuICl3
Alex-ID
agm011689296
Elements
4
Sites
7
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
292.94
ų
Cell a
7.8600
Å
Cell b
7.8600
Å
Cell c
4.7681
Å
α angle
90.00
°
β angle
90.00
°
γ angle
96.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2CuICl3
Cs
2.00 · 28.6%
Cu
1.00 · 14.3%
I
1.00 · 14.3%
Cl
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0240
eV/atom
Formation energy
-1.5125
eV/atom
Corrected total energy
-21.7717
eV
Raw total energy
-21.7717
eV

Electronic Structure

Indirect band gap
0.2743
eV
Direct band gap
0.6250
eV
DOS at Fermi level
0.5848
Total magnetisation
1.0249
μB

Additional Information

Prototype ID

ABC2D3_77_spg38

Decomposition

CsI3 Cs3Cu3Cl8 Cu3I4 CsCl

Computed at

2024-05-27 03:57:35.053675

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: agm011689296).

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 agm011689296
data_agm011689296
_cell_length_a     7.86000
_cell_length_b     7.86000
_cell_length_c     4.76812
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  96.02838
_cell_volume       292.94369
_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 0.96769 0.51366 0.50000 1.00000
  Cs2 Cs 0.51366 0.96769 0.50000 1.00000
  Cu1 Cu 0.99774 0.99774 0.00000 1.00000
  I1 I 0.25112 0.25112 0.00000 1.00000
  Cl1 Cl 0.77409 0.77409 0.00000 1.00000
  Cl2 Cl 0.19254 0.80317 0.00000 1.00000
  Cl3 Cl 0.80317 0.19254 0.00000 1.00000
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