Navigation

HEAS Data Platform · Materials Science Database

CsK2CrF5

Alexandria ALEX

Alex-ID: agm005178171 · Space group: Immm (#71)

Basic Information

Formula
CsK2CrF5
Alex-ID
agm005178171
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
174.86
ų
Cell a
4.5313
Å
Cell b
6.3671
Å
Cell c
7.2110
Å
α angle
116.20
°
β angle
108.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsK2CrF5
Cs
1.00 · 11.1%
K
2.00 · 22.2%
Cr
1.00 · 11.1%
F
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0391
eV/atom
Formation energy
-2.9391
eV/atom
Corrected total energy
-46.2385
eV
Raw total energy
-44.2255
eV

Electronic Structure

Indirect band gap
1.4786
eV
Direct band gap
2.1517
eV
DOS at Fermi level
-0.0001
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D5_365_spg71

Decomposition

K3CrF6 Cs2KCrF6 KF Cr

Computed at

2023-01-20 12:22:18.912443

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: agm005178171).

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 agm005178171
data_agm005178171
_cell_length_a     4.53133
_cell_length_b     6.36708
_cell_length_c     7.21104
_cell_angle_alpha  116.19843
_cell_angle_beta   108.31217
_cell_angle_gamma  90.00000
_cell_volume       174.85643
_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
  Cs1 Cs 0.00000 0.50000 0.00000 1.00000
  K1 K 0.21320 0.21320 0.42640 1.00000
  K2 K 0.78680 0.78680 0.57360 1.00000
  Cr1 Cr 0.50000 0.00000 0.00000 1.00000
  F1 F 0.62540 0.90194 0.25081 1.00000
  F2 F 0.37460 0.09806 0.74919 1.00000
  F3 F 0.37460 0.65113 0.74919 1.00000
  F4 F 0.62540 0.34887 0.25081 1.00000
  F5 F 0.00000 0.00000 0.00000 1.00000
Get direct link