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Na3CeNb4O12

Alexandria ALEX

Alex-ID: agm042969366 · Space group: Im-3 (#204)

Basic Information

Formula
Na3CeNb4O12
Alex-ID
agm042969366
Elements
4
Sites
20
Space group
Im-3 (#204)
Crystal system
cubic
Volume
251.21
ų
Cell a
6.8847
Å
Cell b
6.8847
Å
Cell c
6.8847
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3CeNb4O12
Na
3.00 · 15.0%
Ce
1.00 · 5.0%
Nb
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0156
eV/atom
Formation energy
-2.9641
eV/atom
Corrected total energy
-168.9497
eV
Raw total energy
-160.5222
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6616
Total magnetisation
0.8862
μB

Additional Information

Prototype ID

AB3C4D12_101_spg211

Decomposition

NaNbO3 CeNbO4 NaNbO2

Computed at

2024-11-17 07:59:26.026135

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: agm042969366).

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 agm042969366
data_agm042969366
_cell_length_a     6.88468
_cell_length_b     6.88468
_cell_length_c     6.88468
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       251.20598
_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
  Na1 Na 0.00000 0.50000 0.50000 1.00000
  Na2 Na 0.50000 0.00000 0.50000 1.00000
  Na3 Na 0.50000 0.50000 0.00000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.00000 0.00000 0.50000 1.00000
  Nb2 Nb 0.00000 0.50000 0.00000 1.00000
  Nb3 Nb 0.50000 0.00000 0.00000 1.00000
  Nb4 Nb 0.50000 0.50000 0.50000 1.00000
  O1 O 0.27647 0.07046 0.79399 1.00000
  O2 O 0.72353 0.92954 0.20601 1.00000
  O3 O 0.72353 0.51752 0.79399 1.00000
  O4 O 0.48248 0.20601 0.27647 1.00000
  O5 O 0.20601 0.27647 0.48248 1.00000
  O6 O 0.79399 0.27647 0.07046 1.00000
  O7 O 0.92954 0.20601 0.72353 1.00000
  O8 O 0.79399 0.72353 0.51752 1.00000
  O9 O 0.27647 0.48248 0.20601 1.00000
  O10 O 0.51752 0.79399 0.72353 1.00000
  O11 O 0.20601 0.72353 0.92954 1.00000
  O12 O 0.07046 0.79399 0.27647 1.00000
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