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KBa2CeTi4O12

Alexandria ALEX

Alex-ID: agm011328488 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
KBa2CeTi4O12
Alex-ID
agm011328488
Elements
5
Sites
20
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
252.11
ų
Cell a
8.8740
Å
Cell b
8.8740
Å
Cell c
8.8740
Å
α angle
142.95
°
β angle
142.95
°
γ angle
53.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBa2CeTi4O12
K
1.00 · 5.0%
Ba
2.00 · 10.0%
Ce
1.00 · 5.0%
Ti
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0386
eV/atom
Formation energy
-3.4213
eV/atom
Corrected total energy
-170.3855
eV
Raw total energy
-161.9581
eV

Electronic Structure

Indirect band gap
0.0719
eV
Direct band gap
0.1785
eV
DOS at Fermi level
5.7343
Total magnetisation
0.9589
μB

Additional Information

Prototype ID

ABC2D4E12_10_spg139

Decomposition

Ba2Ti6O13 K2Ti2O5 BaTiO3 BaTi2O5 Ce5Ti2O12

Computed at

2024-04-08 02:57:35

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: agm011328488).

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 agm011328488
data_agm011328488
_cell_length_a     8.87400
_cell_length_b     8.87400
_cell_length_c     8.87400
_cell_angle_alpha  142.94759
_cell_angle_beta   142.94759
_cell_angle_gamma  53.40396
_cell_volume       252.10532
_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
  Ba1 Ba 0.74792 0.74792 0.00000 1.00000
  Ba2 Ba 0.25208 0.25208 0.00000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.62150 0.12150 0.50000 1.00000
  Ti2 Ti 0.87850 0.37850 0.50000 1.00000
  Ti3 Ti 0.12150 0.62150 0.50000 1.00000
  Ti4 Ti 0.37850 0.87850 0.50000 1.00000
  O1 O 0.75000 0.25000 0.50000 1.00000
  O2 O 0.00000 0.50000 0.50000 1.00000
  O3 O 0.25000 0.75000 0.50000 1.00000
  O4 O 0.50000 0.00000 0.50000 1.00000
  O5 O 0.12140 0.63992 0.00000 1.00000
  O6 O 0.36008 0.87860 0.00000 1.00000
  O7 O 0.63992 0.12140 0.00000 1.00000
  O8 O 0.87860 0.36008 0.00000 1.00000
  O9 O 0.12140 0.12140 0.48148 1.00000
  O10 O 0.36008 0.36008 0.48148 1.00000
  O11 O 0.63992 0.63992 0.51852 1.00000
  O12 O 0.87860 0.87860 0.51852 1.00000
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