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Na5CeO6

Alexandria ALEX

Alex-ID: agm005242097 · Space group: C2/m (#12)

Basic Information

Formula
Na5CeO6
Alex-ID
agm005242097
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
166.95
ų
Cell a
5.9043
Å
Cell b
5.9043
Å
Cell c
5.8757
Å
α angle
79.98
°
β angle
79.98
°
γ angle
119.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5CeO6
Na
5.00 · 41.7%
Ce
1.00 · 8.3%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1486
eV/atom
Formation energy
-1.9737
eV/atom
Corrected total energy
-65.9623
eV
Raw total energy
-61.7485
eV

Electronic Structure

Indirect band gap
0.0147
eV
Direct band gap
0.0462
eV
DOS at Fermi level
8.4506
Total magnetisation
3.0076
μB

Additional Information

Prototype ID

AB5C6_184_spg12

Decomposition

Na3O4 Na6Ce2O7 Na2O

Computed at

2023-05-10 01:02:37.293967

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: agm005242097).

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 agm005242097
data_agm005242097
_cell_length_a     5.90425
_cell_length_b     5.90425
_cell_length_c     5.87567
_cell_angle_alpha  79.98432
_cell_angle_beta   79.98432
_cell_angle_gamma  119.68331
_cell_volume       166.94561
_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 0.82843 0.17157 0.00000 1.00000
  Na2 Na 0.17157 0.82843 0.00000 1.00000
  Na3 Na 0.50000 0.50000 0.00000 1.00000
  Na4 Na 0.33292 0.66708 0.50000 1.00000
  Na5 Na 0.66708 0.33292 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  O1 O 0.21996 0.21996 0.72018 1.00000
  O2 O 0.78004 0.78004 0.27982 1.00000
  O3 O 0.62328 0.92310 0.73322 1.00000
  O4 O 0.37672 0.07690 0.26678 1.00000
  O5 O 0.07690 0.37672 0.26678 1.00000
  O6 O 0.92310 0.62328 0.73322 1.00000
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