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NbOF3

Alexandria ALEX

Alex-ID: agm005267803 · Space group: P2_12_12_1 (#19)

Basic Information

Formula
NbOF3
Alex-ID
agm005267803
Elements
3
Sites
20
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
290.20
ų
Cell a
5.1970
Å
Cell b
5.8324
Å
Cell c
9.5742
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbOF3
Nb
4.00 · 20.0%
O
4.00 · 20.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0032
eV/atom
Formation energy
-3.3272
eV/atom
Corrected total energy
-143.7026
eV
Raw total energy
-140.8934
eV

Electronic Structure

Indirect band gap
3.6801
eV
Direct band gap
3.7064
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_24_spg76

Decomposition

NbOF3

Computed at

2023-05-08 14:45:39.174729

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: agm005267803).

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 agm005267803
data_agm005267803
_cell_length_a     5.19695
_cell_length_b     5.83244
_cell_length_c     9.57418
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       290.20207
_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 0.13721 0.90841 0.35763 1.00000
  Nb2 Nb 0.36279 0.09159 0.85763 1.00000
  Nb3 Nb 0.86279 0.40841 0.14237 1.00000
  Nb4 Nb 0.63721 0.59159 0.64237 1.00000
  O1 O 0.51912 0.88828 0.74095 1.00000
  O2 O 0.98088 0.11172 0.24095 1.00000
  O3 O 0.48088 0.38828 0.75905 1.00000
  O4 O 0.01912 0.61172 0.25905 1.00000
  F1 F 0.84628 0.83300 0.49076 1.00000
  F2 F 0.23837 0.87791 0.99062 1.00000
  F3 F 0.04256 0.12406 0.76640 1.00000
  F4 F 0.45744 0.87594 0.26640 1.00000
  F5 F 0.26163 0.12209 0.49062 1.00000
  F6 F 0.65372 0.16700 0.99076 1.00000
  F7 F 0.15372 0.33300 0.00924 1.00000
  F8 F 0.76163 0.37791 0.50938 1.00000
  F9 F 0.95744 0.62406 0.73360 1.00000
  F10 F 0.54256 0.37594 0.23360 1.00000
  F11 F 0.73837 0.62209 0.00938 1.00000
  F12 F 0.34628 0.66700 0.50924 1.00000
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