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K2CrF5

Alexandria ALEX

Alex-ID: agm075813587 · Space group: Immm (#71)

Basic Information

Formula
K2CrF5
Alex-ID
agm075813587
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
137.55
ų
Cell a
6.7408
Å
Cell b
6.7408
Å
Cell c
6.7408
Å
α angle
145.62
°
β angle
126.38
°
γ angle
65.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2CrF5
K
2.00 · 25.0%
Cr
1.00 · 12.5%
F
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0028
eV/atom
Formation energy
-3.1241
eV/atom
Corrected total energy
-43.9236
eV
Raw total energy
-41.9106
eV

Electronic Structure

Indirect band gap
2.8657
eV
Direct band gap
2.9045
eV
DOS at Fermi level
0.0000
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB2C5_191_spg1

Decomposition

K5Cr3F14 K3CrF6

Computed at

2025-01-09 09:18:20

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: agm075813587).

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 agm075813587
data_agm075813587
_cell_length_a     6.74080
_cell_length_b     6.74080
_cell_length_c     6.74080
_cell_angle_alpha  145.61734
_cell_angle_beta   126.37586
_cell_angle_gamma  65.26865
_cell_volume       137.55110
_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 0.67133 0.17133 0.50000 1.00000
  K2 K 0.32867 0.82867 0.50000 1.00000
  Cr1 Cr 0.00000 0.50000 0.50000 1.00000
  F1 F 0.89814 0.62203 0.27611 1.00000
  F2 F 0.10186 0.37797 0.72389 1.00000
  F3 F 0.34592 0.62203 0.72389 1.00000
  F4 F 0.65408 0.37797 0.27611 1.00000
  F5 F 0.00000 0.00000 0.00000 1.00000
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