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KLiCuF6

Alexandria ALEX

Alex-ID: agm005071129 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
KLiCuF6
Alex-ID
agm005071129
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
255.06
ų
Cell a
6.6156
Å
Cell b
7.5742
Å
Cell c
7.1550
Å
α angle
121.96
°
β angle
117.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLiCuF6
K
2.00 · 11.1%
Li
2.00 · 11.1%
Cu
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0331
eV/atom
Formation energy
-2.2291
eV/atom
Corrected total energy
-71.5226
eV
Raw total energy
-71.5226
eV

Electronic Structure

Indirect band gap
0.2232
eV
Direct band gap
0.2694
eV
DOS at Fermi level
2.0097
Total magnetisation
0.0320
μB

Additional Information

Prototype ID

ABCD6_3_spg74

Decomposition

Li2CuF6 K2CuF6

Computed at

2022-08-07 22:40:23.624468

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: agm005071129).

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 agm005071129
data_agm005071129
_cell_length_a     6.61559
_cell_length_b     7.57425
_cell_length_c     7.15500
_cell_angle_alpha  121.95799
_cell_angle_beta   117.53594
_cell_angle_gamma  90.00000
_cell_volume       255.06071
_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 0.90675 0.65675 0.81350 1.00000
  K2 K 0.09325 0.34325 0.18650 1.00000
  Li1 Li 0.50000 0.00000 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.50000 0.00000 0.00000 1.00000
  F1 F 0.46041 0.71041 0.92083 1.00000
  F2 F 0.83700 0.08700 0.67400 1.00000
  F3 F 0.82035 0.09331 0.24416 1.00000
  F4 F 0.42381 0.65085 0.24416 1.00000
  F5 F 0.42381 0.09331 0.24416 1.00000
  F6 F 0.82035 0.65085 0.24416 1.00000
  F7 F 0.53959 0.28959 0.07917 1.00000
  F8 F 0.16300 0.91300 0.32600 1.00000
  F9 F 0.17965 0.90669 0.75584 1.00000
  F10 F 0.57619 0.34915 0.75584 1.00000
  F11 F 0.57619 0.90669 0.75584 1.00000
  F12 F 0.17965 0.34915 0.75584 1.00000
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