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K4Cu3F10

Alexandria ALEX

Alex-ID: agm008293012 · Space group: C2/m (#12)

Basic Information

Formula
K4Cu3F10
Alex-ID
agm008293012
Elements
3
Sites
17
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
267.72
ų
Cell a
7.1403
Å
Cell b
7.1403
Å
Cell c
7.7046
Å
α angle
67.47
°
β angle
67.47
°
γ angle
48.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Cu3F10
K
4.00 · 23.5%
Cu
3.00 · 17.6%
F
10.00 · 58.8%

Energy & Stability

Energy above hull
0.0417
eV/atom
Formation energy
-2.3991
eV/atom
Corrected total energy
-71.8780
eV
Raw total energy
-71.8780
eV

Electronic Structure

Indirect band gap
0.2270
eV
Direct band gap
0.3285
eV
DOS at Fermi level
1.3876
Total magnetisation
3.0001
μB

Additional Information

Prototype ID

A3B4C10_1_spg2

Decomposition

K4Cu3F10

Computed at

2024-04-21 19:39:41.647568

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: agm008293012).

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 agm008293012
data_agm008293012
_cell_length_a     7.14027
_cell_length_b     7.14027
_cell_length_c     7.70464
_cell_angle_alpha  67.46507
_cell_angle_beta   67.46507
_cell_angle_gamma  48.69849
_cell_volume       267.71641
_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 0.17708 0.17708 0.23209 1.00000
  K2 K 0.82292 0.82292 0.76791 1.00000
  K3 K 0.54037 0.54037 0.71686 1.00000
  K4 K 0.45963 0.45963 0.28314 1.00000
  Cu1 Cu 0.79897 0.79897 0.30969 1.00000
  Cu2 Cu 0.20103 0.20103 0.69031 1.00000
  Cu3 Cu 0.00000 0.00000 0.00000 1.00000
  F1 F 0.65191 0.10956 0.06349 1.00000
  F2 F 0.34609 0.34609 0.70106 1.00000
  F3 F 0.05191 0.05191 0.67400 1.00000
  F4 F 0.34809 0.89044 0.93651 1.00000
  F5 F 0.94809 0.94809 0.32600 1.00000
  F6 F 0.89044 0.34809 0.93651 1.00000
  F7 F 0.10956 0.65191 0.06349 1.00000
  F8 F 0.50000 0.00000 0.50000 1.00000
  F9 F 0.00000 0.50000 0.50000 1.00000
  F10 F 0.65391 0.65391 0.29894 1.00000
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