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K3CaCe2O6

Alexandria ALEX

Alex-ID: agm030897254 · Space group: C2/m (#12)

Basic Information

Formula
K3CaCe2O6
Alex-ID
agm030897254
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
209.15
ų
Cell a
8.2786
Å
Cell b
8.2786
Å
Cell c
7.4982
Å
α angle
73.38
°
β angle
73.38
°
γ angle
25.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3CaCe2O6
K
3.00 · 25.0%
Ca
1.00 · 8.3%
Ce
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0098
eV/atom
Formation energy
-2.9594
eV/atom
Corrected total energy
-82.4387
eV
Raw total energy
-78.2250
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
5.7459
Total magnetisation
1.0147
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

K3CaCe2O6

Computed at

2024-11-13 02:52:02.547871

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: agm030897254).

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 agm030897254
data_agm030897254
_cell_length_a     8.27861
_cell_length_b     8.27861
_cell_length_c     7.49818
_cell_angle_alpha  73.38374
_cell_angle_beta   73.38374
_cell_angle_gamma  25.19332
_cell_volume       209.14863
_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 0.50000 0.50000 0.00000 1.00000
  K2 K 0.16187 0.16187 0.66801 1.00000
  K3 K 0.83813 0.83813 0.33199 1.00000
  Ca1 Ca 0.50000 0.50000 0.50000 1.00000
  Ce1 Ce 0.16298 0.16298 0.17509 1.00000
  Ce2 Ce 0.83702 0.83702 0.82491 1.00000
  O1 O 0.65802 0.65802 0.37779 1.00000
  O2 O 0.31961 0.31961 0.04350 1.00000
  O3 O 0.34198 0.34198 0.62221 1.00000
  O4 O 0.98088 0.98088 0.72700 1.00000
  O5 O 0.01912 0.01912 0.27300 1.00000
  O6 O 0.68039 0.68039 0.95650 1.00000
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