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Na2Ce3VO8

Alexandria ALEX

Alex-ID: agm071362441 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
Na2Ce3VO8
Alex-ID
agm071362441
Elements
4
Sites
56
Space group
P4_332 (#212)
Crystal system
cubic
Volume
892.46
ų
Cell a
9.6279
Å
Cell b
9.6279
Å
Cell c
9.6279
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Ce3VO8
Na
8.00 · 14.3%
Ce
12.00 · 21.4%
V
4.00 · 7.1%
O
32.00 · 57.1%

Energy & Stability

Energy above hull
0.0841
eV/atom
Formation energy
-3.1561
eV/atom
Corrected total energy
-453.6365
eV
Raw total energy
-424.4353
eV

Electronic Structure

Indirect band gap
0.4098
eV
Direct band gap
0.4098
eV
DOS at Fermi level
4.5937
Total magnetisation
12.6257
μB

Additional Information

Prototype ID

AB2C3D8_2_spg212

Decomposition

Na2CeO3 Ce11O20 NaVO2 V

Computed at

2024-09-10 10:45:36.346385

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: agm071362441).

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 agm071362441
data_agm071362441
_cell_length_a     9.62785
_cell_length_b     9.62785
_cell_length_c     9.62785
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       892.45968
_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 0.48882 0.48882 0.48882 1.00000
  Na2 Na 0.76118 0.76118 0.76118 1.00000
  Na3 Na 0.73882 0.23882 0.26118 1.00000
  Na4 Na 0.01118 0.51118 0.98882 1.00000
  Na5 Na 0.98882 0.01118 0.51118 1.00000
  Na6 Na 0.26118 0.73882 0.23882 1.00000
  Na7 Na 0.23882 0.26118 0.73882 1.00000
  Na8 Na 0.51118 0.98882 0.01118 1.00000
  Ce1 Ce 0.64867 0.60133 0.12500 1.00000
  Ce2 Ce 0.62500 0.85133 0.39867 1.00000
  Ce3 Ce 0.60133 0.12500 0.64867 1.00000
  Ce4 Ce 0.89867 0.87500 0.14867 1.00000
  Ce5 Ce 0.87500 0.14867 0.89867 1.00000
  Ce6 Ce 0.85133 0.39867 0.62500 1.00000
  Ce7 Ce 0.14867 0.89867 0.87500 1.00000
  Ce8 Ce 0.12500 0.64867 0.60133 1.00000
  Ce9 Ce 0.10133 0.37500 0.35133 1.00000
  Ce10 Ce 0.39867 0.62500 0.85133 1.00000
  Ce11 Ce 0.37500 0.35133 0.10133 1.00000
  Ce12 Ce 0.35133 0.10133 0.37500 1.00000
  V1 V 0.62500 0.37500 0.87500 1.00000
  V2 V 0.87500 0.62500 0.37500 1.00000
  V3 V 0.12500 0.12500 0.12500 1.00000
  V4 V 0.37500 0.87500 0.62500 1.00000
  O1 O 0.62687 0.59760 0.88900 1.00000
  O2 O 0.61100 0.37313 0.09760 1.00000
  O3 O 0.59210 0.09210 0.40790 1.00000
  O4 O 0.65240 0.62313 0.36100 1.00000
  O5 O 0.59760 0.88900 0.62687 1.00000
  O6 O 0.65790 0.84210 0.15790 1.00000
  O7 O 0.63900 0.15240 0.87687 1.00000
  O8 O 0.62313 0.36100 0.65240 1.00000
  O9 O 0.87687 0.63900 0.15240 1.00000
  O10 O 0.86100 0.84760 0.37687 1.00000
  O11 O 0.84210 0.15790 0.65790 1.00000
  O12 O 0.90240 0.11100 0.12687 1.00000
  O13 O 0.84760 0.37687 0.86100 1.00000
  O14 O 0.90790 0.90790 0.90790 1.00000
  O15 O 0.88900 0.62687 0.59760 1.00000
  O16 O 0.87313 0.40240 0.38900 1.00000
  O17 O 0.12687 0.90240 0.11100 1.00000
  O18 O 0.11100 0.12687 0.90240 1.00000
  O19 O 0.09210 0.40790 0.59210 1.00000
  O20 O 0.15240 0.87687 0.63900 1.00000
  O21 O 0.09760 0.61100 0.37313 1.00000
  O22 O 0.15790 0.65790 0.84210 1.00000
  O23 O 0.13900 0.34760 0.12313 1.00000
  O24 O 0.12313 0.13900 0.34760 1.00000
  O25 O 0.37687 0.86100 0.84760 1.00000
  O26 O 0.36100 0.65240 0.62313 1.00000
  O27 O 0.34210 0.34210 0.34210 1.00000
  O28 O 0.40240 0.38900 0.87313 1.00000
  O29 O 0.34760 0.12313 0.13900 1.00000
  O30 O 0.40790 0.59210 0.09210 1.00000
  O31 O 0.38900 0.87313 0.40240 1.00000
  O32 O 0.37313 0.09760 0.61100 1.00000
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