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KLiCe2O5

Alexandria ALEX

Alex-ID: agm005175753 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
KLiCe2O5
Alex-ID
agm005175753
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
253.29
ų
Cell a
6.6448
Å
Cell b
6.6448
Å
Cell c
7.4152
Å
α angle
116.62
°
β angle
116.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLiCe2O5
K
2.00 · 11.1%
Li
2.00 · 11.1%
Ce
4.00 · 22.2%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0890
eV/atom
Formation energy
-3.1534
eV/atom
Corrected total energy
-136.1116
eV
Raw total energy
-129.0887
eV

Electronic Structure

Indirect band gap
1.4974
eV
Direct band gap
1.4974
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

Li2CeO3 K2CeO3 CeO2

Computed at

2023-01-09 14:38:41.875752

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: agm005175753).

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 agm005175753
data_agm005175753
_cell_length_a     6.64481
_cell_length_b     6.64481
_cell_length_c     7.41523
_cell_angle_alpha  116.61873
_cell_angle_beta   116.61873
_cell_angle_gamma  90.00000
_cell_volume       253.29205
_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 0.25000 0.25000 0.50000 1.00000
  K2 K 0.75000 0.75000 0.50000 1.00000
  Li1 Li 0.25000 0.75000 0.50000 1.00000
  Li2 Li 0.75000 0.25000 0.50000 1.00000
  Ce1 Ce 0.17715 0.32285 0.00000 1.00000
  Ce2 Ce 0.67715 0.17715 1.00000 1.00000
  Ce3 Ce 0.32285 0.82285 0.00000 1.00000
  Ce4 Ce 0.82285 0.67715 0.00000 1.00000
  O1 O 0.97714 0.47714 0.23916 1.00000
  O2 O 0.73798 0.23798 0.76084 1.00000
  O3 O 0.02286 0.52286 0.76084 1.00000
  O4 O 0.23798 0.02286 0.76084 1.00000
  O5 O 0.52286 0.73798 0.76084 1.00000
  O6 O 0.76202 0.97714 0.23916 1.00000
  O7 O 0.47714 0.26202 0.23916 1.00000
  O8 O 0.26202 0.76202 0.23916 1.00000
  O9 O 0.50000 0.50000 0.00000 1.00000
  O10 O 0.00000 0.00000 0.00000 1.00000
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