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K5Cu2F12

Alexandria ALEX

Alex-ID: agm005670052 · Space group: C2/m (#12)

Basic Information

Formula
K5Cu2F12
Alex-ID
agm005670052
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
352.98
ų
Cell a
7.5238
Å
Cell b
7.5238
Å
Cell c
7.6858
Å
α angle
65.38
°
β angle
65.38
°
γ angle
70.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5Cu2F12
K
5.00 · 26.3%
Cu
2.00 · 10.5%
F
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1124
eV/atom
Formation energy
-2.3244
eV/atom
Corrected total energy
-75.0405
eV
Raw total energy
-75.0405
eV

Electronic Structure

Indirect band gap
0.5814
eV
Direct band gap
0.5968
eV
DOS at Fermi level
-0.3532
Total magnetisation
4.9800
μB

Additional Information

Prototype ID

A2B5C12_283_spg12

Decomposition

K2CuF6 K3CuF6

Computed at

2023-06-28 18:04:19.888021

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: agm005670052).

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 agm005670052
data_agm005670052
_cell_length_a     7.52375
_cell_length_b     7.52375
_cell_length_c     7.68584
_cell_angle_alpha  65.38374
_cell_angle_beta   65.38374
_cell_angle_gamma  70.65654
_cell_volume       352.97576
_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 0.27921 0.27921 0.00051 1.00000
  K2 K 0.32379 0.32379 0.46332 1.00000
  K3 K 0.00000 0.00000 0.50000 1.00000
  K4 K 0.67621 0.67621 0.53668 1.00000
  K5 K 0.72079 0.72079 0.99949 1.00000
  Cu1 Cu 0.17587 0.82413 0.00000 1.00000
  Cu2 Cu 0.82413 0.17587 0.00000 1.00000
  F1 F 0.11498 0.11498 0.84181 1.00000
  F2 F 0.55494 0.18110 0.17492 1.00000
  F3 F 0.18110 0.55494 0.17492 1.00000
  F4 F 0.75940 0.10792 0.82088 1.00000
  F5 F 0.10792 0.75940 0.82088 1.00000
  F6 F 0.44478 0.44478 0.64578 1.00000
  F7 F 0.55522 0.55522 0.35422 1.00000
  F8 F 0.24060 0.89208 0.17912 1.00000
  F9 F 0.89208 0.24060 0.17912 1.00000
  F10 F 0.44506 0.81890 0.82508 1.00000
  F11 F 0.81890 0.44506 0.82508 1.00000
  F12 F 0.88502 0.88502 0.15819 1.00000
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