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NaNbO2F

Alexandria ALEX

Alex-ID: agm005270147 · Space group: Pnma (#62)

Basic Information

Formula
NaNbO2F
Alex-ID
agm005270147
Elements
4
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
260.47
ų
Cell a
5.5539
Å
Cell b
5.6671
Å
Cell c
8.2756
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaNbO2F
Na
4.00 · 20.0%
Nb
4.00 · 20.0%
O
8.00 · 40.0%
F
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1738
eV/atom
Formation energy
-2.7587
eV/atom
Corrected total energy
-146.0765
eV
Raw total energy
-140.4582
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
4.5139
Total magnetisation
2.9168
μB

Additional Information

Prototype ID

ABCD2_1522_spg46

Decomposition

NaNb10O18 NaNbO3 NaNb(OF)2 NaF

Computed at

2023-05-08 08:15:48.878216

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: agm005270147).

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 agm005270147
data_agm005270147
_cell_length_a     5.55391
_cell_length_b     5.66709
_cell_length_c     8.27558
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       260.46996
_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 0.96305 0.00563 0.25000 1.00000
  Na2 Na 0.53695 0.50563 0.25000 1.00000
  Na3 Na 0.46305 0.49437 0.75000 1.00000
  Na4 Na 0.03695 0.99437 0.75000 1.00000
  Nb1 Nb 0.50000 0.00000 0.50000 1.00000
  Nb2 Nb 0.50000 0.00000 0.00000 1.00000
  Nb3 Nb 0.00000 0.50000 0.50000 1.00000
  Nb4 Nb 0.00000 0.50000 0.00000 1.00000
  O1 O 0.74516 0.25452 0.04327 1.00000
  O2 O 0.24516 0.24548 0.54327 1.00000
  O3 O 0.25483 0.74548 0.54327 1.00000
  O4 O 0.24516 0.24548 0.95673 1.00000
  O5 O 0.74516 0.25452 0.45673 1.00000
  O6 O 0.25483 0.74548 0.95673 1.00000
  O7 O 0.75484 0.75452 0.45673 1.00000
  O8 O 0.75484 0.75452 0.04327 1.00000
  F1 F 0.38385 0.99526 0.25000 1.00000
  F2 F 0.61615 0.00474 0.75000 1.00000
  F3 F 0.88385 0.50474 0.75000 1.00000
  F4 F 0.11615 0.49526 0.25000 1.00000
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