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KNa2CeF6

Alexandria ALEX

Alex-ID: agm004957366 · Space group: R3 (#146)

Basic Information

Formula
KNa2CeF6
Alex-ID
agm004957366
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
172.89
ų
Cell a
6.1251
Å
Cell b
6.1253
Å
Cell c
6.3894
Å
α angle
90.00
°
β angle
118.64
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNa2CeF6
K
1.00 · 10.0%
Na
2.00 · 20.0%
Ce
1.00 · 10.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0312
eV/atom
Formation energy
-3.5063
eV/atom
Corrected total energy
-53.2607
eV
Raw total energy
-53.2607
eV

Electronic Structure

Indirect band gap
0.4452
eV
Direct band gap
0.4474
eV
DOS at Fermi level
0.3456
Total magnetisation
1.0011
μB

Additional Information

Prototype ID

ABC2D6_596_spg1

Decomposition

NaF KCeF4

Computed at

2022-07-23 03:37:54.731277

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: agm004957366).

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 agm004957366
data_agm004957366
_cell_length_a     6.12510
_cell_length_b     6.12530
_cell_length_c     6.38935
_cell_angle_alpha  89.99616
_cell_angle_beta   118.64389
_cell_angle_gamma  120.00511
_cell_volume       172.88910
_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 0.02818 0.51357 0.52771 1.00000
  Na1 Na 0.58194 0.79046 0.35832 1.00000
  Na2 Na 0.59504 0.29700 0.87795 1.00000
  Ce1 Ce 0.00397 0.00148 0.99137 1.00000
  F1 F 0.55784 0.95188 0.69055 1.00000
  F2 F 0.47064 0.07080 0.15851 1.00000
  F3 F 0.77377 0.70192 0.15850 1.00000
  F4 F 0.10177 0.39880 0.15852 1.00000
  F5 F 0.75275 0.60496 0.69054 1.00000
  F6 F 0.09968 0.14679 0.69055 1.00000
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