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Cs5K3F8

Alexandria ALEX

Alex-ID: agm009571908 · Space group: R-3m (#166)

Basic Information

Formula
Cs5K3F8
Alex-ID
agm009571908
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
402.53
ų
Cell a
8.3038
Å
Cell b
8.3038
Å
Cell c
8.3038
Å
α angle
59.75
°
β angle
59.75
°
γ angle
59.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5K3F8
Cs
5.00 · 31.3%
K
3.00 · 18.8%
F
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0249
eV/atom
Formation energy
-2.8792
eV/atom
Corrected total energy
-65.0207
eV
Raw total energy
-65.0207
eV

Electronic Structure

Indirect band gap
5.3283
eV
Direct band gap
5.3311
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2821
μB

Additional Information

Prototype ID

A3B5C8_29_spg166

Decomposition

KF CsF

Computed at

2024-04-06 23:51:53

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: agm009571908).

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 agm009571908
data_agm009571908
_cell_length_a     8.30384
_cell_length_b     8.30384
_cell_length_c     8.30384
_cell_angle_alpha  59.74515
_cell_angle_beta   59.74515
_cell_angle_gamma  59.74515
_cell_volume       402.53316
_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 0.50000 0.00000 0.50000 1.00000
  Cs2 Cs 0.00000 0.50000 0.50000 1.00000
  Cs3 Cs 0.00000 0.00000 0.00000 1.00000
  Cs4 Cs 0.50000 0.50000 0.00000 1.00000
  Cs5 Cs 0.50000 0.50000 0.50000 1.00000
  K1 K 0.00000 0.00000 0.50000 1.00000
  K2 K 0.50000 0.00000 0.00000 1.00000
  K3 K 0.00000 0.50000 0.00000 1.00000
  F1 F 0.76924 0.25002 0.25002 1.00000
  F2 F 0.25002 0.76924 0.25002 1.00000
  F3 F 0.25002 0.25002 0.76924 1.00000
  F4 F 0.75782 0.75782 0.75782 1.00000
  F5 F 0.23076 0.74998 0.74998 1.00000
  F6 F 0.74998 0.23076 0.74998 1.00000
  F7 F 0.74998 0.74998 0.23076 1.00000
  F8 F 0.24218 0.24218 0.24218 1.00000
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