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Nb6O11F

Alexandria ALEX

Alex-ID: agm022968898 · Space group: P1 (#1)

Basic Information

Formula
Nb6O11F
Alex-ID
agm022968898
Elements
3
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
223.00
ų
Cell a
5.0060
Å
Cell b
5.8153
Å
Cell c
7.7713
Å
α angle
80.37
°
β angle
89.36
°
γ angle
89.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb6O11F
Nb
6.00 · 33.3%
O
11.00 · 61.1%
F
1.00 · 5.6%

Energy & Stability

Energy above hull
0.0357
eV/atom
Formation energy
-2.8801
eV/atom
Corrected total energy
-168.2216
eV
Raw total energy
-160.4964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0487
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C11_3_spg1

Decomposition

Nb4O7F5 NbO2 NbO

Computed at

2024-10-22 18:58:29.664897

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: agm022968898).

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 agm022968898
data_agm022968898
_cell_length_a     5.00595
_cell_length_b     5.81527
_cell_length_c     7.77132
_cell_angle_alpha  80.36913
_cell_angle_beta   89.36130
_cell_angle_gamma  89.01562
_cell_volume       223.00155
_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 0.50881 0.83747 0.66805 1.00000
  Nb2 Nb 0.48775 0.51720 0.98287 1.00000
  Nb3 Nb 0.51473 0.15741 0.35015 1.00000
  Nb4 Nb 0.98355 0.29822 0.68470 1.00000
  Nb5 Nb 0.00010 0.67454 0.30227 1.00000
  Nb6 Nb 0.99444 0.00848 0.01241 1.00000
  O1 O 0.81132 0.36542 0.43459 1.00000
  O2 O 0.78126 0.69396 0.09174 1.00000
  O3 O 0.78046 0.01522 0.77409 1.00000
  O4 O 0.69523 0.20953 0.10147 1.00000
  O5 O 0.71058 0.52353 0.75610 1.00000
  O6 O 0.72771 0.85121 0.43114 1.00000
  O7 O 0.28710 0.14938 0.56834 1.00000
  O8 O 0.30763 0.46501 0.23482 1.00000
  O9 O 0.27741 0.81778 0.89708 1.00000
  O10 O 0.22475 0.97032 0.24510 1.00000
  O11 O 0.20586 0.31720 0.90001 1.00000
  F1 F 0.20132 0.62812 0.56508 1.00000
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