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K3CrF5

Alexandria ALEX

Alex-ID: agm003566089 · Space group: I4/mcm (#140)

Basic Information

Formula
K3CrF5
Alex-ID
agm003566089
Elements
3
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
333.79
ų
Cell a
7.2028
Å
Cell b
7.2028
Å
Cell c
8.2057
Å
α angle
116.03
°
β angle
116.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3CrF5
K
6.00 · 33.3%
Cr
2.00 · 11.1%
F
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2188
eV/atom
Formation energy
-2.7534
eV/atom
Corrected total energy
-89.6272
eV
Raw total energy
-85.6012
eV

Electronic Structure

Indirect band gap
0.0046
eV
Direct band gap
0.0046
eV
DOS at Fermi level
13.5186
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB3C5_23_spg140

Decomposition

K3CrF6 Cr KF

Computed at

2022-03-24 21:21:28.578017

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: agm003566089).

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 agm003566089
data_agm003566089
_cell_length_a     7.20282
_cell_length_b     7.20282
_cell_length_c     8.20572
_cell_angle_alpha  116.03309
_cell_angle_beta   116.03309
_cell_angle_gamma  90.00000
_cell_volume       333.78821
_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 0.67581 0.17581 0.00000 1.00000
  K2 K 0.32419 0.82419 1.00000 1.00000
  K3 K 0.82419 0.67581 1.00000 1.00000
  K4 K 0.17581 0.32419 0.00000 1.00000
  K5 K 0.25000 0.25000 0.50000 1.00000
  K6 K 0.75000 0.75000 0.50000 1.00000
  Cr1 Cr 0.75000 0.25000 0.50000 1.00000
  Cr2 Cr 0.25000 0.75000 0.50000 1.00000
  F1 F 0.99942 0.49942 0.70742 1.00000
  F2 F 0.70800 0.20800 0.70742 1.00000
  F3 F 0.20800 0.99942 0.70742 1.00000
  F4 F 0.49942 0.70800 0.70742 1.00000
  F5 F 0.00058 0.50058 0.29258 1.00000
  F6 F 0.29200 0.79200 0.29258 1.00000
  F7 F 0.79200 0.00058 0.29258 1.00000
  F8 F 0.50058 0.29200 0.29258 1.00000
  F9 F 0.50000 0.50000 0.00000 1.00000
  F10 F 0.00000 0.00000 0.00000 1.00000
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