Navigation

HEAS Data Platform · Materials Science Database

K3Cu2(I2Cl)2

Alexandria ALEX

Alex-ID: agm004490280 · Space group: I4/mmm (#139)

Basic Information

Formula
K3Cu2(I2Cl)2
Alex-ID
agm004490280
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
391.56
ų
Cell a
5.3633
Å
Cell b
5.3633
Å
Cell c
14.1309
Å
α angle
100.94
°
β angle
100.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Cu2(I2Cl)2
K
3.00 · 27.3%
Cu
2.00 · 18.2%
I
4.00 · 36.4%
Cl
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1002
eV/atom
Formation energy
-1.0525
eV/atom
Corrected total energy
-31.9124
eV
Raw total energy
-31.9124
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6702
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D4_39_spg139

Decomposition

KI3 Cu3I4 KI KCl

Computed at

2022-06-17 19:12:17.050092

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: agm004490280).

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 agm004490280
data_agm004490280
_cell_length_a     5.36330
_cell_length_b     5.36330
_cell_length_c     14.13091
_cell_angle_alpha  100.93948
_cell_angle_beta   100.93948
_cell_angle_gamma  90.00000
_cell_volume       391.56324
_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
  K1 K 0.00000 0.00000 0.00000 1.00000
  K2 K 0.18640 0.18640 0.37280 1.00000
  K3 K 0.81360 0.81360 0.62720 1.00000
  Cu1 Cu 0.38499 0.38499 0.76998 1.00000
  Cu2 Cu 0.61501 0.61501 0.23002 1.00000
  I1 I 0.41021 0.91021 0.82042 1.00000
  I2 I 0.91021 0.41021 0.82042 1.00000
  I3 I 0.08979 0.58979 0.17958 1.00000
  I4 I 0.58979 0.08979 0.17958 1.00000
  Cl1 Cl 0.29882 0.29882 0.59764 1.00000
  Cl2 Cl 0.70118 0.70118 0.40236 1.00000
Get direct link