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K2CeF6

Alexandria ALEX

Alex-ID: agm003485652 · Space group: P2_1/c (#14)

Basic Information

Formula
K2CeF6
Alex-ID
agm003485652
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
360.61
ų
Cell a
6.5660
Å
Cell b
7.9784
Å
Cell c
7.5149
Å
α angle
90.00
°
β angle
113.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2CeF6
K
4.00 · 22.2%
Ce
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0357
eV/atom
Formation energy
-3.6783
eV/atom
Corrected total energy
-99.5322
eV
Raw total energy
-99.5322
eV

Electronic Structure

Indirect band gap
3.0598
eV
Direct band gap
3.0602
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1092_spg14

Decomposition

K2CeF6

Computed at

2022-02-24 15:53:38.460297

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: agm003485652).

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 agm003485652
data_agm003485652
_cell_length_a     6.56605
_cell_length_b     7.97837
_cell_length_c     7.51494
_cell_angle_alpha  90.00000
_cell_angle_beta   113.65206
_cell_angle_gamma  90.00000
_cell_volume       360.61059
_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 0.85400 0.47202 0.68747 1.00000
  K2 K 0.64600 0.97202 0.81253 1.00000
  K3 K 0.35400 0.02798 0.18747 1.00000
  K4 K 0.14600 0.52798 0.31253 1.00000
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  F1 F 0.76398 0.97280 0.20053 1.00000
  F2 F 0.83978 0.80126 0.59215 1.00000
  F3 F 0.74599 0.65414 0.94757 1.00000
  F4 F 0.75401 0.15414 0.55243 1.00000
  F5 F 0.66022 0.30126 0.90785 1.00000
  F6 F 0.73602 0.47280 0.29947 1.00000
  F7 F 0.23602 0.02720 0.79947 1.00000
  F8 F 0.16022 0.19874 0.40785 1.00000
  F9 F 0.25401 0.34586 0.05243 1.00000
  F10 F 0.24599 0.84586 0.44757 1.00000
  F11 F 0.33978 0.69874 0.09215 1.00000
  F12 F 0.26398 0.52720 0.70053 1.00000
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