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Na6O

Alexandria ALEX

Alex-ID: agm005239835 · Space group: Cmm2 (#35)

Alexandria Database API

Basic Information

Formula
Na6O
Alex-ID
agm005239835
Elements
2
Sites
21
Space group
Cmm2 (#35)
Crystal system
orthorhombic
Volume
653.20
ų
Cell a
10.1453
Å
Cell b
10.1453
Å
Cell c
9.8915
Å
α angle
90.00
°
β angle
90.00
°
γ angle
140.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na6O
Na
18.00 · 85.7%
O
3.00 · 14.3%

Energy & Stability

Energy above hull
0.1248
eV/atom
Formation energy
-0.4927
eV/atom
Corrected total energy
-48.9648
eV
Raw total energy
-46.8579
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0701
eV
DOS at Fermi level
9.7236
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6_245_spg35

Decomposition

Na2O Na

Computed at

2023-05-08 23:55:56.930193

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: agm005239835).

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 agm005239835
data_agm005239835
_cell_length_a     10.14527
_cell_length_b     10.14527
_cell_length_c     9.89148
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  140.08945
_cell_volume       653.20024
_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 0.73099 0.26901 0.98935 1.00000
  Na2 Na 0.38540 0.18196 0.79076 1.00000
  Na3 Na 0.50000 0.00000 0.68754 1.00000
  Na4 Na 0.07839 0.92161 0.45912 1.00000
  Na5 Na 0.50000 0.00000 0.33462 1.00000
  Na6 Na 0.67081 0.83734 0.20042 1.00000
  Na7 Na 0.26901 0.73099 0.98935 1.00000
  Na8 Na 0.83734 0.67081 0.20042 1.00000
  Na9 Na 0.00000 0.50000 0.33462 1.00000
  Na10 Na 0.61460 0.81804 0.79076 1.00000
  Na11 Na 0.81804 0.61460 0.79076 1.00000
  Na12 Na 0.00000 0.50000 0.68754 1.00000
  Na13 Na 0.50000 0.50000 0.50291 1.00000
  Na14 Na 0.18196 0.38540 0.79076 1.00000
  Na15 Na 0.92161 0.07839 0.45912 1.00000
  Na16 Na 0.16266 0.32919 0.20042 1.00000
  Na17 Na 0.32919 0.16266 0.20042 1.00000
  Na18 Na 0.00000 0.00000 0.00079 1.00000
  O1 O 0.68912 0.31088 0.78133 1.00000
  O2 O 0.31088 0.68912 0.78133 1.00000
  O3 O 0.00000 0.00000 0.24562 1.00000
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