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Na5NbO5

Alexandria ALEX

Alex-ID: agm003228564 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Na5NbO5
Alex-ID
agm003228564
Elements
3
Sites
22
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
320.35
ų
Cell a
6.0769
Å
Cell b
6.0769
Å
Cell c
10.1438
Å
α angle
81.44
°
β angle
81.44
°
γ angle
116.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5NbO5
Na
10.00 · 45.5%
Nb
2.00 · 9.1%
O
10.00 · 45.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.2436
eV/atom
Corrected total energy
-132.2713
eV
Raw total energy
-125.2484
eV

Electronic Structure

Indirect band gap
2.6417
eV
Direct band gap
2.6417
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C5_6_spg15

Decomposition

Na5NbO5

Computed at

2021-12-10 04:56:42.832913

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: agm003228564).

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 agm003228564
data_agm003228564
_cell_length_a     6.07686
_cell_length_b     6.07686
_cell_length_c     10.14377
_cell_angle_alpha  81.44000
_cell_angle_beta   81.44000
_cell_angle_gamma  116.87103
_cell_volume       320.35225
_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 0.67864 0.99622 0.07711 1.00000
  Na2 Na 0.00378 0.32136 0.42289 1.00000
  Na3 Na 0.78428 0.55637 0.94912 1.00000
  Na4 Na 0.44363 0.21572 0.55088 1.00000
  Na5 Na 0.21572 0.44363 0.05088 1.00000
  Na6 Na 0.55637 0.78428 0.44912 1.00000
  Na7 Na 0.66754 0.33246 0.25000 1.00000
  Na8 Na 0.33246 0.66754 0.75000 1.00000
  Na9 Na 0.99622 0.67864 0.57711 1.00000
  Na10 Na 0.32136 0.00378 0.92289 1.00000
  Nb1 Nb 0.09233 0.90767 0.25000 1.00000
  Nb2 Nb 0.90767 0.09233 0.75000 1.00000
  O1 O 0.09315 0.90685 0.75000 1.00000
  O2 O 0.90685 0.09315 0.25000 1.00000
  O3 O 0.69565 0.03797 0.61870 1.00000
  O4 O 0.96203 0.30435 0.88130 1.00000
  O5 O 0.40459 0.18918 0.10406 1.00000
  O6 O 0.81082 0.59541 0.39594 1.00000
  O7 O 0.59541 0.81082 0.89594 1.00000
  O8 O 0.18918 0.40459 0.60406 1.00000
  O9 O 0.30435 0.96203 0.38130 1.00000
  O10 O 0.03797 0.69565 0.11870 1.00000
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