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Cs4KF

Alexandria ALEX

Alex-ID: agm005773053 · Space group: Pmn2_1 (#31)

Basic Information

Formula
Cs4KF
Alex-ID
agm005773053
Elements
3
Sites
12
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
1,052.15
ų
Cell a
8.4609
Å
Cell b
9.6999
Å
Cell c
12.8201
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4KF
Cs
8.00 · 66.7%
K
2.00 · 16.7%
F
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0637
eV/atom
Formation energy
-0.9203
eV/atom
Corrected total energy
-22.9405
eV
Raw total energy
-22.9405
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0406
eV
DOS at Fermi level
8.7216
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1261_spg31

Decomposition

KF Cs

Computed at

2023-07-28 09:24:58.843466

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: agm005773053).

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 agm005773053
data_agm005773053
_cell_length_a     8.46095
_cell_length_b     9.69994
_cell_length_c     12.82010
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1052.15422
_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 0.35200 0.50390 0.00000 1.00000
  Cs2 Cs 0.78095 0.24469 0.00000 1.00000
  Cs3 Cs 0.78699 0.69102 0.17251 1.00000
  Cs4 Cs 0.21301 0.19102 0.32749 1.00000
  Cs5 Cs 0.21905 0.74469 0.50000 1.00000
  Cs6 Cs 0.64800 0.00390 0.50000 1.00000
  Cs7 Cs 0.21301 0.19102 0.67251 1.00000
  Cs8 Cs 0.78699 0.69102 0.82749 1.00000
  K1 K 0.27982 0.96959 0.00000 1.00000
  K2 K 0.72018 0.46959 0.50000 1.00000
  F1 F 0.68498 0.52787 0.00000 1.00000
  F2 F 0.31502 0.02787 0.50000 1.00000
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