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Cs2KLiF5

Alexandria ALEX

Alex-ID: agm005152146 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Cs2KLiF5
Alex-ID
agm005152146
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
365.39
ų
Cell a
4.0030
Å
Cell b
8.2692
Å
Cell c
11.3767
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2KLiF5
Cs
4.00 · 22.2%
K
2.00 · 11.1%
Li
2.00 · 11.1%
F
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0647
eV/atom
Formation energy
-2.6689
eV/atom
Corrected total energy
-71.7026
eV
Raw total energy
-71.7026
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
16.4618
Total magnetisation
2.0530
μB

Additional Information

Prototype ID

ABC2D5_285_spg36

Decomposition

CsLiF2 CsF3 CsF KF

Computed at

2023-01-09 13:06:07.232564

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: agm005152146).

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 agm005152146
data_agm005152146
_cell_length_a     4.00296
_cell_length_b     8.26916
_cell_length_c     11.37673
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.00708
_cell_volume       365.38517
_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 0.80278 0.60555 0.87080 1.00000
  Cs2 Cs 0.08983 0.17967 0.70174 1.00000
  Cs3 Cs 0.19722 0.39445 0.37080 1.00000
  Cs4 Cs 0.91017 0.82033 0.20174 1.00000
  K1 K 0.87418 0.74835 0.57436 1.00000
  K2 K 0.12582 0.25165 0.07436 1.00000
  Li1 Li 0.48578 0.97156 0.90916 1.00000
  Li2 Li 0.51422 0.02844 0.40916 1.00000
  F1 F 0.38705 0.77410 0.01081 1.00000
  F2 F 0.61233 0.22467 0.90716 1.00000
  F3 F 0.44359 0.88718 0.74160 1.00000
  F4 F 0.27443 0.54886 0.66753 1.00000
  F5 F 0.00817 0.01634 0.44081 1.00000
  F6 F 0.61295 0.22590 0.51081 1.00000
  F7 F 0.38767 0.77533 0.40716 1.00000
  F8 F 0.55641 0.11282 0.24160 1.00000
  F9 F 0.72557 0.45114 0.16753 1.00000
  F10 F 0.99183 0.98366 0.94081 1.00000
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