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KCuCl3

Alexandria ALEX

Alex-ID: agm002142811 · Space group: P6_3cm (#185)

Alexandria Database API

Basic Information

Formula
KCuCl3
Alex-ID
agm002142811
Elements
3
Sites
30
Space group
P6_3cm (#185)
Crystal system
hexagonal
Volume
739.65
ų
Cell a
6.0005
Å
Cell b
11.9304
Å
Cell c
11.9304
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCuCl3
K
6.00 · 20.0%
Cu
6.00 · 20.0%
Cl
18.00 · 60.0%

Energy & Stability

Energy above hull
0.0538
eV/atom
Formation energy
-1.3895
eV/atom
Corrected total energy
-95.8277
eV
Raw total energy
-95.8277
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
44.0690
Total magnetisation
5.9997
μB

Additional Information

Prototype ID

ABC3_150_spg185

Decomposition

KCuCl3

Computed at

2017-04-15 19:51:46

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: agm002142811).

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 agm002142811
data_agm002142811
_cell_length_a     6.00046
_cell_length_b     11.93041
_cell_length_c     11.93041
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       739.64848
_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 0.66711 0.66577 0.00000 1.00000
  K2 K 0.16711 0.00000 0.33423 1.00000
  K3 K 0.16711 0.66577 0.66577 1.00000
  K4 K 0.66711 0.33423 0.33423 1.00000
  K5 K 0.66711 0.00000 0.66577 1.00000
  K6 K 0.16711 0.33423 0.00000 1.00000
  Cu1 Cu 0.97972 0.00000 0.00000 1.00000
  Cu2 Cu 0.47972 0.00000 0.00000 1.00000
  Cu3 Cu 0.87575 0.66667 0.33333 1.00000
  Cu4 Cu 0.37575 0.33333 0.66667 1.00000
  Cu5 Cu 0.37575 0.66667 0.33333 1.00000
  Cu6 Cu 0.87575 0.33333 0.66667 1.00000
  Cl1 Cl 0.62342 0.50433 0.17155 1.00000
  Cl2 Cl 0.62342 0.66722 0.49567 1.00000
  Cl3 Cl 0.62342 0.82845 0.33278 1.00000
  Cl4 Cl 0.12342 0.17155 0.66722 1.00000
  Cl5 Cl 0.12342 0.49567 0.82845 1.00000
  Cl6 Cl 0.12342 0.33278 0.50433 1.00000
  Cl7 Cl 0.12342 0.50433 0.33278 1.00000
  Cl8 Cl 0.62342 0.33278 0.82845 1.00000
  Cl9 Cl 0.62342 0.17155 0.50433 1.00000
  Cl10 Cl 0.12342 0.82845 0.49567 1.00000
  Cl11 Cl 0.12342 0.66722 0.17155 1.00000
  Cl12 Cl 0.62342 0.49567 0.66722 1.00000
  Cl13 Cl 0.73344 0.83799 0.83799 1.00000
  Cl14 Cl 0.23344 0.83799 0.00000 1.00000
  Cl15 Cl 0.23344 1.00000 0.83799 1.00000
  Cl16 Cl 0.73344 0.00000 0.16201 1.00000
  Cl17 Cl 0.73344 0.16201 1.00000 1.00000
  Cl18 Cl 0.23344 0.16201 0.16201 1.00000
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