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NbF

Alexandria ALEX

Alex-ID: agm004444944 · Space group: Pm-3n (#223)

Basic Information

Formula
NbF
Alex-ID
agm004444944
Elements
2
Sites
12
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
233.76
ų
Cell a
6.1601
Å
Cell b
6.1601
Å
Cell c
6.1601
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbF
Nb
6.00 · 50.0%
F
6.00 · 50.0%

Energy & Stability

Energy above hull
1.9779
eV/atom
Formation energy
-0.1423
eV/atom
Corrected total energy
-70.6489
eV
Raw total energy
-70.6489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.2852
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB_2124_spg223

Decomposition

Nb2F5 Nb

Computed at

2022-05-30 04:47:32.303980

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: agm004444944).

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 agm004444944
data_agm004444944
_cell_length_a     6.16011
_cell_length_b     6.16011
_cell_length_c     6.16011
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       233.75690
_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 0.25000 0.00000 0.50000 1.00000
  Nb2 Nb 0.75000 0.00000 0.50000 1.00000
  Nb3 Nb 0.00000 0.50000 0.25000 1.00000
  Nb4 Nb 0.00000 0.50000 0.75000 1.00000
  Nb5 Nb 0.50000 0.25000 0.00000 1.00000
  Nb6 Nb 0.50000 0.75000 0.00000 1.00000
  F1 F 0.25000 0.50000 0.00000 1.00000
  F2 F 0.75000 0.50000 0.00000 1.00000
  F3 F 0.50000 0.00000 0.25000 1.00000
  F4 F 0.50000 0.00000 0.75000 1.00000
  F5 F 0.00000 0.25000 0.50000 1.00000
  F6 F 0.00000 0.75000 0.50000 1.00000
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