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Nb(NF4)3

Alexandria ALEX

Alex-ID: agm005232041 · Space group: C2/m (#12)

Basic Information

Formula
Nb(NF4)3
Alex-ID
agm005232041
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
266.42
ų
Cell a
7.4915
Å
Cell b
7.4915
Å
Cell c
6.2789
Å
α angle
83.51
°
β angle
83.51
°
γ angle
128.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb(NF4)3
Nb
1.00 · 6.3%
N
3.00 · 18.8%
F
12.00 · 75.0%

Energy & Stability

Energy above hull
0.8701
eV/atom
Formation energy
-0.9413
eV/atom
Corrected total energy
-66.0343
eV
Raw total energy
-66.0343
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
5.4987
Total magnetisation
1.9112
μB

Additional Information

Prototype ID

AB3C12_54_spg12

Decomposition

NF3 NbN2F5 NbF5

Computed at

2023-05-07 08:17:59.088325

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: agm005232041).

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 agm005232041
data_agm005232041
_cell_length_a     7.49153
_cell_length_b     7.49153
_cell_length_c     6.27886
_cell_angle_alpha  83.50941
_cell_angle_beta   83.50941
_cell_angle_gamma  128.46547
_cell_volume       266.42335
_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
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  N1 N 0.00000 0.00000 0.50000 1.00000
  N2 N 0.50000 0.00000 0.00000 1.00000
  N3 N 0.00000 0.50000 0.00000 1.00000
  F1 F 0.66162 0.84364 0.05058 1.00000
  F2 F 0.33838 0.15636 0.94942 1.00000
  F3 F 0.89156 0.42894 0.79255 1.00000
  F4 F 0.15636 0.33838 0.94942 1.00000
  F5 F 0.10844 0.57106 0.20745 1.00000
  F6 F 0.84364 0.66162 0.05058 1.00000
  F7 F 0.89374 0.06586 0.29657 1.00000
  F8 F 0.57106 0.10844 0.20745 1.00000
  F9 F 0.10626 0.93414 0.70343 1.00000
  F10 F 0.42894 0.89156 0.79255 1.00000
  F11 F 0.93414 0.10626 0.70343 1.00000
  F12 F 0.06586 0.89374 0.29657 1.00000
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