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KCrF6

Alexandria ALEX

Alex-ID: agm070118902 · Space group: P-31c (#163)

Basic Information

Formula
KCrF6
Alex-ID
agm070118902
Elements
3
Sites
16
Space group
P-31c (#163)
Crystal system
trigonal
Volume
278.71
ų
Cell a
5.5600
Å
Cell b
5.5600
Å
Cell c
10.4104
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCrF6
K
2.00 · 12.5%
Cr
2.00 · 12.5%
F
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0459
eV/atom
Formation energy
-2.5975
eV/atom
Corrected total energy
-80.0579
eV
Raw total energy
-76.0319
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.5252
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC6_216_spg163

Decomposition

KCrF6

Computed at

2024-07-21 08:32:30.166814

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: agm070118902).

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 agm070118902
data_agm070118902
_cell_length_a     5.56000
_cell_length_b     5.56000
_cell_length_c     10.41037
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       278.70652
_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 0.33333 0.66667 0.25000 1.00000
  K2 K 0.66667 0.33333 0.75000 1.00000
  Cr1 Cr 0.00000 0.00000 0.50000 1.00000
  Cr2 Cr 0.00000 0.00000 0.00000 1.00000
  F1 F 0.28215 0.24220 0.39918 1.00000
  F2 F 0.71785 0.75780 0.60082 1.00000
  F3 F 0.96005 0.71785 0.39918 1.00000
  F4 F 0.28215 0.03995 0.10082 1.00000
  F5 F 0.03995 0.28215 0.60082 1.00000
  F6 F 0.71785 0.96005 0.89918 1.00000
  F7 F 0.75780 0.03995 0.39918 1.00000
  F8 F 0.96005 0.24220 0.10082 1.00000
  F9 F 0.24220 0.96005 0.60082 1.00000
  F10 F 0.03995 0.75780 0.89918 1.00000
  F11 F 0.75780 0.71785 0.10082 1.00000
  F12 F 0.24220 0.28215 0.89918 1.00000
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