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KCu4F8

Alexandria ALEX

Alex-ID: agm098084558 · Space group: P-1 (#2)

Basic Information

Formula
KCu4F8
Alex-ID
agm098084558
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
187.89
ų
Cell a
4.1761
Å
Cell b
7.2752
Å
Cell c
7.3184
Å
α angle
119.45
°
β angle
80.01
°
γ angle
103.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCu4F8
K
1.00 · 7.7%
Cu
4.00 · 30.8%
F
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0506
eV/atom
Formation energy
-1.9023
eV/atom
Corrected total energy
-53.8366
eV
Raw total energy
-53.8366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0235
eV
DOS at Fermi level
4.2662
Total magnetisation
3.0246
μB

Additional Information

Prototype ID

AB4C8_1609_spg8

Decomposition

Cu7F12 KCuF3 Cu

Computed at

2025-06-15 09:21:29

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: agm098084558).

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 agm098084558
data_agm098084558
_cell_length_a     4.17614
_cell_length_b     7.27518
_cell_length_c     7.31836
_cell_angle_alpha  119.45034
_cell_angle_beta   80.01006
_cell_angle_gamma  103.38818
_cell_volume       187.88723
_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 0.50008 0.00009 0.03850 1.00000
  Cu1 Cu 0.22992 0.09099 0.69742 1.00000
  Cu2 Cu 0.76998 0.90901 0.37941 1.00000
  Cu3 Cu 0.00007 0.50002 0.03850 1.00000
  Cu4 Cu 0.00002 0.50003 0.53851 1.00000
  F1 F 0.91412 0.20149 0.35495 1.00000
  F2 F 0.71974 0.07089 0.68928 1.00000
  F3 F 0.83157 0.55223 0.32745 1.00000
  F4 F 0.78411 0.72406 0.07995 1.00000
  F5 F 0.21584 0.27586 0.99690 1.00000
  F6 F 0.16853 0.44771 0.74946 1.00000
  F7 F 0.28015 0.92901 0.38754 1.00000
  F8 F 0.08587 0.79860 0.72213 1.00000
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