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KNa2CeCl6

Alexandria ALEX

Alex-ID: agm004963005 · Space group: R3 (#146)

Basic Information

Formula
KNa2CeCl6
Alex-ID
agm004963005
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
303.27
ų
Cell a
7.2989
Å
Cell b
7.2986
Å
Cell c
7.8090
Å
α angle
62.14
°
β angle
62.13
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNa2CeCl6
K
1.00 · 10.0%
Na
2.00 · 20.0%
Ce
1.00 · 10.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0169
eV/atom
Formation energy
-2.3607
eV/atom
Corrected total energy
-40.8039
eV
Raw total energy
-40.8039
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
8.2616
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

KCe2Cl7 K2CeCl5 NaCl

Computed at

2022-07-27 04:20:17.553763

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: agm004963005).

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 agm004963005
data_agm004963005
_cell_length_a     7.29891
_cell_length_b     7.29863
_cell_length_c     7.80905
_cell_angle_alpha  62.13882
_cell_angle_beta   62.12979
_cell_angle_gamma  59.98991
_cell_volume       303.26956
_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 0.80646 0.80649 0.58051 1.00000
  Na1 Na 0.51956 0.51958 0.44136 1.00000
  Na2 Na 0.00988 0.00992 0.97024 1.00000
  Ce1 Ce 0.32110 0.32105 0.03676 1.00000
  Cl1 Cl 0.59680 0.23971 0.23724 1.00000
  Cl2 Cl 0.23965 0.92625 0.23724 1.00000
  Cl3 Cl 0.92618 0.59695 0.23722 1.00000
  Cl4 Cl 0.36961 0.72012 0.75821 1.00000
  Cl5 Cl 0.72027 0.15198 0.75819 1.00000
  Cl6 Cl 0.15209 0.36956 0.75823 1.00000
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