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Na6Ce2O7

Alexandria ALEX

Alex-ID: agm007986293 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Na6Ce2O7
Alex-ID
agm007986293
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
223.05
ų
Cell a
6.7344
Å
Cell b
6.7344
Å
Cell c
5.9892
Å
α angle
72.86
°
β angle
107.14
°
γ angle
119.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na6Ce2O7
Na
6.00 · 40.0%
Ce
2.00 · 13.3%
O
7.00 · 46.7%

Energy & Stability

Energy above hull
0.0009
eV/atom
Formation energy
-2.5786
eV/atom
Corrected total energy
-93.1688
eV
Raw total energy
-88.2528
eV

Electronic Structure

Indirect band gap
2.1097
eV
Direct band gap
2.1097
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B6C7_31_spg5

Decomposition

Na6Ce2O7

Computed at

2025-02-21 18:50:45

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: agm007986293).

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 agm007986293
data_agm007986293
_cell_length_a     6.73438
_cell_length_b     6.73438
_cell_length_c     5.98921
_cell_angle_alpha  72.85644
_cell_angle_beta   107.14356
_cell_angle_gamma  119.09106
_cell_volume       223.04869
_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 0.63719 0.90400 0.22895 1.00000
  Na2 Na 0.09600 0.36281 0.22895 1.00000
  Na3 Na 0.36995 0.63005 0.80988 1.00000
  Na4 Na 0.63005 0.36995 0.19012 1.00000
  Na5 Na 0.36281 0.09600 0.77105 1.00000
  Na6 Na 0.90400 0.63719 0.77105 1.00000
  Ce1 Ce 0.86728 0.13272 0.73106 1.00000
  Ce2 Ce 0.13272 0.86728 0.26894 1.00000
  O1 O 0.00000 0.00000 0.50000 1.00000
  O2 O 0.78267 0.78267 0.00000 1.00000
  O3 O 0.24891 0.75109 0.06058 1.00000
  O4 O 0.00000 0.50000 0.50000 1.00000
  O5 O 0.50000 0.00000 0.50000 1.00000
  O6 O 0.75109 0.24891 0.93942 1.00000
  O7 O 0.21733 0.21733 0.00000 1.00000
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