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K2CrOF5

Alexandria ALEX

Alex-ID: agm005237641 · Space group: C2/c (#15)

Basic Information

Formula
K2CrOF5
Alex-ID
agm005237641
Elements
4
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
296.94
ų
Cell a
5.9600
Å
Cell b
5.9600
Å
Cell c
8.3972
Å
α angle
89.54
°
β angle
89.54
°
γ angle
84.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2CrOF5
K
4.00 · 22.2%
Cr
2.00 · 11.1%
O
2.00 · 11.1%
F
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1007
eV/atom
Formation energy
-2.7307
eV/atom
Corrected total energy
-96.9296
eV
Raw total energy
-91.4990
eV

Electronic Structure

Indirect band gap
2.2536
eV
Direct band gap
2.2560
eV
DOS at Fermi level
0.0000
Total magnetisation
1.9849
μB

Additional Information

Prototype ID

ABC2D5_144_spg63

Decomposition

K3CrF6 K2CrF6 KO12 K5Cr3F14

Computed at

2024-10-09 10:33:29

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: agm005237641).

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 agm005237641
data_agm005237641
_cell_length_a     5.95997
_cell_length_b     5.95997
_cell_length_c     8.39718
_cell_angle_alpha  89.54152
_cell_angle_beta   89.54152
_cell_angle_gamma  84.59988
_cell_volume       296.93665
_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 0.28467 0.28416 0.00481 1.00000
  K2 K 0.71584 0.71533 0.49519 1.00000
  K3 K 0.71533 0.71584 0.99519 1.00000
  K4 K 0.28416 0.28467 0.50481 1.00000
  Cr1 Cr 0.79037 0.20963 0.25000 1.00000
  Cr2 Cr 0.20963 0.79037 0.75000 1.00000
  O1 O 0.99078 0.00922 0.25000 1.00000
  O2 O 0.00922 0.99078 0.75000 1.00000
  F1 F 0.78691 0.25603 0.02912 1.00000
  F2 F 0.74397 0.21309 0.47088 1.00000
  F3 F 0.21309 0.74397 0.97088 1.00000
  F4 F 0.25603 0.78691 0.52912 1.00000
  F5 F 0.54641 0.45359 0.25000 1.00000
  F6 F 0.45359 0.54641 0.75000 1.00000
  F7 F 0.55517 0.02209 0.23030 1.00000
  F8 F 0.97791 0.44483 0.26970 1.00000
  F9 F 0.44483 0.97791 0.76970 1.00000
  F10 F 0.02209 0.55517 0.73030 1.00000
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