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Ba4Ce2Ti2Nb3O18

Alexandria ALEX

Alex-ID: agm010168581 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ba4Ce2Ti2Nb3O18
Alex-ID
agm010168581
Elements
5
Sites
29
Space group
R-3m (#166)
Crystal system
trigonal
Volume
410.60
ų
Cell a
14.6925
Å
Cell b
14.6925
Å
Cell c
14.6925
Å
α angle
22.59
°
β angle
22.59
°
γ angle
22.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Ce2Ti2Nb3O18
Ba
4.00 · 13.8%
Ce
2.00 · 6.9%
Ti
2.00 · 6.9%
Nb
3.00 · 10.3%
O
18.00 · 62.1%

Energy & Stability

Energy above hull
0.0590
eV/atom
Formation energy
-3.3837
eV/atom
Corrected total energy
-252.9322
eV
Raw total energy
-240.2909
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2565
Total magnetisation
1.4497
μB

Additional Information

Prototype ID

A2B2C3D4E18_1_spg166

Decomposition

Ce11O20 Ba9Nb10O30 Ba2TiNbO6 Ba5Nb4O15 BaTi2O5

Computed at

2024-10-09 10:24:48.849186

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: agm010168581).

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 agm010168581
data_agm010168581
_cell_length_a     14.69254
_cell_length_b     14.69254
_cell_length_c     14.69254
_cell_angle_alpha  22.59129
_cell_angle_beta   22.59129
_cell_angle_gamma  22.59129
_cell_volume       410.60310
_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
  Ba1 Ba 0.86270 0.86270 0.86270 1.00000
  Ba2 Ba 0.68769 0.68769 0.68769 1.00000
  Ba3 Ba 0.31231 0.31231 0.31231 1.00000
  Ba4 Ba 0.13730 0.13730 0.13730 1.00000
  Ce1 Ce 0.59611 0.59611 0.59611 1.00000
  Ce2 Ce 0.40389 0.40389 0.40389 1.00000
  Ti1 Ti 0.94644 0.94644 0.94644 1.00000
  Ti2 Ti 0.05356 0.05356 0.05356 1.00000
  Nb1 Nb 0.77665 0.77665 0.77665 1.00000
  Nb2 Nb 0.50000 0.50000 0.50000 1.00000
  Nb3 Nb 0.22335 0.22335 0.22335 1.00000
  O1 O 0.91825 0.41663 0.91825 1.00000
  O2 O 0.41663 0.91825 0.91825 1.00000
  O3 O 0.91825 0.91825 0.41663 1.00000
  O4 O 0.30305 0.79782 0.79782 1.00000
  O5 O 0.79782 0.30305 0.79782 1.00000
  O6 O 0.79782 0.79782 0.30305 1.00000
  O7 O 0.36060 0.36060 0.86174 1.00000
  O8 O 0.86174 0.36060 0.36060 1.00000
  O9 O 0.36060 0.86174 0.36060 1.00000
  O10 O 0.13826 0.63940 0.63940 1.00000
  O11 O 0.63940 0.13826 0.63940 1.00000
  O12 O 0.63940 0.63940 0.13826 1.00000
  O13 O 0.20218 0.20218 0.69695 1.00000
  O14 O 0.69695 0.20218 0.20218 1.00000
  O15 O 0.20218 0.69695 0.20218 1.00000
  O16 O 0.08175 0.08175 0.58337 1.00000
  O17 O 0.08175 0.58337 0.08175 1.00000
  O18 O 0.58337 0.08175 0.08175 1.00000
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