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NaNF

Alexandria ALEX

Alex-ID: agm005608528 · Space group: P2_1/c (#14)

Basic Information

Formula
NaNF
Alex-ID
agm005608528
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
187.64
ų
Cell a
3.2988
Å
Cell b
6.4749
Å
Cell c
8.8137
Å
α angle
85.36
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaNF
Na
4.00 · 33.3%
N
4.00 · 33.3%
F
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.0349
eV/atom
Corrected total energy
-67.1875
eV
Raw total energy
-67.1875
eV

Electronic Structure

Indirect band gap
3.7868
eV
Direct band gap
3.7868
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2141
μB

Additional Information

Prototype ID

ABC_8412_spg14

Decomposition

NaNF

Computed at

2023-06-19 11:26:25.580089

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: agm005608528).

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 agm005608528
data_agm005608528
_cell_length_a     3.29878
_cell_length_b     6.47491
_cell_length_c     8.81366
_cell_angle_alpha  85.36130
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       187.63705
_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 0.75026 0.38845 0.36768 1.00000
  Na2 Na 0.25026 0.11155 0.63232 1.00000
  Na3 Na 0.24974 0.61155 0.63232 1.00000
  Na4 Na 0.74974 0.88845 0.36768 1.00000
  N1 N 0.43626 0.02972 0.94399 1.00000
  N2 N 0.93626 0.47028 0.05601 1.00000
  N3 N 0.56374 0.97028 0.05601 1.00000
  N4 N 0.06374 0.52972 0.94399 1.00000
  F1 F 0.74949 0.36092 0.63503 1.00000
  F2 F 0.24949 0.13908 0.36497 1.00000
  F3 F 0.25051 0.63908 0.36497 1.00000
  F4 F 0.75051 0.86092 0.63503 1.00000
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