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K2FeCu3F10

Alexandria ALEX

Alex-ID: agm020024931 · Space group: P-1 (#2)

Basic Information

Formula
K2FeCu3F10
Alex-ID
agm020024931
Elements
4
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
234.84
ų
Cell a
5.9430
Å
Cell b
6.7051
Å
Cell c
7.1507
Å
α angle
95.83
°
β angle
112.89
°
γ angle
111.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2FeCu3F10
K
2.00 · 12.5%
Fe
1.00 · 6.3%
Cu
3.00 · 18.8%
F
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0095
eV/atom
Formation energy
-2.3413
eV/atom
Corrected total energy
-74.8130
eV
Raw total energy
-72.0800
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0339
eV
DOS at Fermi level
7.1846
Total magnetisation
4.6471
μB

Additional Information

Prototype ID

AB2C3D10_1_spg2

Decomposition

KCuF3 KFeF4 Cu7F12 Cu

Computed at

2025-02-04 15:06:49

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: agm020024931).

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 agm020024931
data_agm020024931
_cell_length_a     5.94304
_cell_length_b     6.70506
_cell_length_c     7.15070
_cell_angle_alpha  95.82956
_cell_angle_beta   112.88580
_cell_angle_gamma  111.18903
_cell_volume       234.84083
_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 0.74685 0.61764 0.35841 1.00000
  K2 K 0.25315 0.38236 0.64159 1.00000
  Fe1 Fe 0.50000 0.00000 0.50000 1.00000
  Cu1 Cu 0.00000 0.50000 0.00000 1.00000
  Cu2 Cu 0.50000 0.00000 0.00000 1.00000
  Cu3 Cu 0.00000 0.00000 0.00000 1.00000
  F1 F 0.77086 0.30493 0.10225 1.00000
  F2 F 0.22914 0.69507 0.89775 1.00000
  F3 F 0.20489 0.06173 0.30944 1.00000
  F4 F 0.79511 0.93827 0.69056 1.00000
  F5 F 0.27232 0.68131 0.39516 1.00000
  F6 F 0.36075 0.02312 0.70681 1.00000
  F7 F 0.72768 0.31869 0.60484 1.00000
  F8 F 0.63925 0.97688 0.29319 1.00000
  F9 F 0.19718 0.31546 0.02105 1.00000
  F10 F 0.80282 0.68454 0.97895 1.00000
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