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KInCuCl5

Alexandria ALEX

Alex-ID: agm005067656 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
KInCuCl5
Alex-ID
agm005067656
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
447.07
ų
Cell a
7.2290
Å
Cell b
7.2290
Å
Cell c
9.7608
Å
α angle
103.79
°
β angle
103.79
°
γ angle
106.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KInCuCl5
K
2.00 · 12.5%
In
2.00 · 12.5%
Cu
2.00 · 12.5%
Cl
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0217
eV/atom
Formation energy
-1.5170
eV/atom
Corrected total energy
-52.8747
eV
Raw total energy
-52.8747
eV

Electronic Structure

Indirect band gap
0.6554
eV
Direct band gap
0.6560
eV
DOS at Fermi level
-0.7542
Total magnetisation
0.2675
μB

Additional Information

Prototype ID

ABCD5_28_spg15

Decomposition

KInCl4 Cu3Cl4 Cu

Computed at

2022-07-12 16:18:43.079978

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: agm005067656).

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 agm005067656
data_agm005067656
_cell_length_a     7.22901
_cell_length_b     7.22901
_cell_length_c     9.76077
_cell_angle_alpha  103.79135
_cell_angle_beta   103.79135
_cell_angle_gamma  106.95257
_cell_volume       447.06935
_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 0.34587 0.65413 0.25000 1.00000
  K2 K 0.65413 0.34587 0.75000 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.69239 0.30761 0.25000 1.00000
  Cu2 Cu 0.30761 0.69239 0.75000 1.00000
  Cl1 Cl 0.07725 0.92275 0.25000 1.00000
  Cl2 Cl 0.92275 0.07725 0.75000 1.00000
  Cl3 Cl 0.90067 0.30609 0.10394 1.00000
  Cl4 Cl 0.09933 0.69391 0.89606 1.00000
  Cl5 Cl 0.69391 0.09933 0.39606 1.00000
  Cl6 Cl 0.30609 0.90067 0.60394 1.00000
  Cl7 Cl 0.75727 0.62539 0.42547 1.00000
  Cl8 Cl 0.24273 0.37461 0.57453 1.00000
  Cl9 Cl 0.37461 0.24273 0.07453 1.00000
  Cl10 Cl 0.62539 0.75727 0.92547 1.00000
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