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KNaCu2Cl5

Alexandria ALEX

Alex-ID: agm005170906 · Space group: P4/mmm (#123)

Basic Information

Formula
KNaCu2Cl5
Alex-ID
agm005170906
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
207.74
ų
Cell a
4.6877
Å
Cell b
4.6877
Å
Cell c
9.4536
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNaCu2Cl5
K
1.00 · 11.1%
Na
1.00 · 11.1%
Cu
2.00 · 22.2%
Cl
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0436
eV/atom
Formation energy
-1.4160
eV/atom
Corrected total energy
-29.7539
eV
Raw total energy
-29.7539
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3662
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_28_spg123

Decomposition

K(CuCl2)2 NaCl

Computed at

2023-01-16 10:55:10.610027

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: agm005170906).

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 agm005170906
data_agm005170906
_cell_length_a     4.68773
_cell_length_b     4.68773
_cell_length_c     9.45357
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       207.74022
_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 0.50000 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.23567 1.00000
  Cu2 Cu 0.50000 0.50000 0.76433 1.00000
  Cl1 Cl 0.00000 0.50000 0.19512 1.00000
  Cl2 Cl 0.50000 0.00000 0.19512 1.00000
  Cl3 Cl 0.00000 0.50000 0.80488 1.00000
  Cl4 Cl 0.50000 0.00000 0.80488 1.00000
  Cl5 Cl 0.50000 0.50000 0.50000 1.00000
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