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Na10O4F

Alexandria ALEX

Alex-ID: agm005994339 · Space group: I4/m (#87)

Basic Information

Formula
Na10O4F
Alex-ID
agm005994339
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
233.14
ų
Cell a
5.7160
Å
Cell b
6.9968
Å
Cell c
6.9968
Å
α angle
80.40
°
β angle
65.89
°
γ angle
65.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na10O4F
Na
10.00 · 66.7%
O
4.00 · 26.7%
F
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0832
eV/atom
Formation energy
-1.4635
eV/atom
Corrected total energy
-56.3962
eV
Raw total energy
-53.5870
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4923
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

Na2O Na NaF

Computed at

2023-08-08 11:28:15.476720

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: agm005994339).

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 agm005994339
data_agm005994339
_cell_length_a     5.71605
_cell_length_b     6.99676
_cell_length_c     6.99676
_cell_angle_alpha  80.39503
_cell_angle_beta   65.89073
_cell_angle_gamma  65.89073
_cell_volume       233.13690
_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 0.25000 0.50000 0.50000 1.00000
  Na2 Na 0.63929 0.31020 0.89289 1.00000
  Na3 Na 0.05051 0.10711 0.31020 1.00000
  Na4 Na 0.46782 0.89289 0.68980 1.00000
  Na5 Na 0.84238 0.68980 0.10711 1.00000
  Na6 Na 0.36071 0.68980 0.10711 1.00000
  Na7 Na 0.75000 0.50000 0.50000 1.00000
  Na8 Na 0.15762 0.31020 0.89289 1.00000
  Na9 Na 0.53218 0.10711 0.31020 1.00000
  Na10 Na 0.94949 0.89289 0.68980 1.00000
  O1 O 0.39790 0.80305 0.40116 1.00000
  O2 O 0.79905 0.59884 0.80305 1.00000
  O3 O 0.20095 0.40116 0.19695 1.00000
  O4 O 0.60210 0.19695 0.59884 1.00000
  F1 F 0.00000 0.00000 0.00000 1.00000
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