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Ba2CeNdTi2Ni2O11

Alexandria ALEX

Alex-ID: agm010349345 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ba2CeNdTi2Ni2O11
Alex-ID
agm010349345
Elements
6
Sites
19
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
248.18
ų
Cell a
3.9885
Å
Cell b
3.9885
Å
Cell c
15.6005
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2CeNdTi2Ni2O11
Ba
2.00 · 10.5%
Ce
1.00 · 5.3%
Nd
1.00 · 5.3%
Ti
2.00 · 10.5%
Ni
2.00 · 10.5%
O
11.00 · 57.9%

Energy & Stability

Energy above hull
0.1320
eV/atom
Formation energy
-2.9699
eV/atom
Corrected total energy
-152.8771
eV
Raw total energy
-140.8239
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
7.1867
Total magnetisation
3.0651
μB

Additional Information

Prototype ID

ABC2D2E2F11_1_spg123

Decomposition

Nd2TiNiO6 BaTiO3 Ba2TiO4 CeO2 Ni NiO

Computed at

2024-08-24 23:57:01.906324

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: agm010349345).

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 agm010349345
data_agm010349345
_cell_length_a     3.98854
_cell_length_b     3.98854
_cell_length_c     15.60050
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       248.18029
_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 0.00000 0.00000 0.26978 1.00000
  Ba2 Ba 0.00000 0.00000 0.73022 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Ti1 Ti 0.50000 0.50000 0.12653 1.00000
  Ti2 Ti 0.50000 0.50000 0.87347 1.00000
  Ni1 Ni 0.50000 0.50000 0.37975 1.00000
  Ni2 Ni 0.50000 0.50000 0.62025 1.00000
  O1 O 0.50000 0.50000 0.24642 1.00000
  O2 O 0.50000 0.50000 0.75358 1.00000
  O3 O 0.50000 0.00000 0.11272 1.00000
  O4 O 0.50000 0.00000 0.88728 1.00000
  O5 O 0.00000 0.50000 0.11272 1.00000
  O6 O 0.00000 0.50000 0.88728 1.00000
  O7 O 0.50000 0.50000 0.00000 1.00000
  O8 O 0.50000 0.00000 0.40245 1.00000
  O9 O 0.50000 0.00000 0.59755 1.00000
  O10 O 0.00000 0.50000 0.40245 1.00000
  O11 O 0.00000 0.50000 0.59755 1.00000
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