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K2CrFe3F12

Alexandria ALEX

Alex-ID: agm004498413 · Space group: R-3m (#166)

Basic Information

Formula
K2CrFe3F12
Alex-ID
agm004498413
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
286.94
ų
Cell a
7.4589
Å
Cell b
7.4589
Å
Cell c
7.4589
Å
α angle
59.03
°
β angle
59.03
°
γ angle
59.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2CrFe3F12
K
2.00 · 11.1%
Cr
1.00 · 5.6%
Fe
3.00 · 16.7%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0445
eV/atom
Formation energy
-2.8911
eV/atom
Corrected total energy
-106.3021
eV
Raw total energy
-96.0901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9738
Total magnetisation
16.0000
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

KFeF4 KCrFeF6 FeF2

Computed at

2022-06-19 10:51:17.442653

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: agm004498413).

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 agm004498413
data_agm004498413
_cell_length_a     7.45889
_cell_length_b     7.45889
_cell_length_c     7.45889
_cell_angle_alpha  59.03057
_cell_angle_beta   59.03057
_cell_angle_gamma  59.03057
_cell_volume       286.94472
_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 0.61342 0.61342 0.61342 1.00000
  K2 K 0.38658 0.38658 0.38658 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.50000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.50000 0.00000 1.00000
  Fe3 Fe 0.00000 0.00000 0.50000 1.00000
  F1 F 0.33094 0.33094 0.92259 1.00000
  F2 F 0.93084 0.93084 0.31271 1.00000
  F3 F 0.31271 0.93084 0.93084 1.00000
  F4 F 0.92259 0.33094 0.33094 1.00000
  F5 F 0.93084 0.31271 0.93084 1.00000
  F6 F 0.33094 0.92259 0.33094 1.00000
  F7 F 0.66906 0.66906 0.07741 1.00000
  F8 F 0.06916 0.06916 0.68729 1.00000
  F9 F 0.68729 0.06916 0.06916 1.00000
  F10 F 0.07741 0.66906 0.66906 1.00000
  F11 F 0.06916 0.68729 0.06916 1.00000
  F12 F 0.66906 0.07741 0.66906 1.00000
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