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HEAS Data Platform · Materials Science Database

LiNbO2F

Alexandria ALEX

Alex-ID: agm005508118 · Space group: Cc (#9)

Basic Information

Formula
LiNbO2F
Alex-ID
agm005508118
Elements
4
Sites
10
Space group
Cc (#9)
Crystal system
monoclinic
Volume
116.57
ų
Cell a
5.3449
Å
Cell b
5.3449
Å
Cell c
5.6203
Å
α angle
62.60
°
β angle
62.60
°
γ angle
58.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNbO2F
Li
2.00 · 20.0%
Nb
2.00 · 20.0%
O
4.00 · 40.0%
F
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2197
eV/atom
Formation energy
-2.7982
eV/atom
Corrected total energy
-74.6234
eV
Raw total energy
-71.8142
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1054
eV
DOS at Fermi level
2.2893
Total magnetisation
2.0090
μB

Additional Information

Prototype ID

ABCD2_16_spg9

Decomposition

NbO2 LiF

Computed at

2023-03-20 07:03:32.159724

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: agm005508118).

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 agm005508118
data_agm005508118
_cell_length_a     5.34488
_cell_length_b     5.34488
_cell_length_c     5.62033
_cell_angle_alpha  62.59980
_cell_angle_beta   62.59980
_cell_angle_gamma  58.75460
_cell_volume       116.56728
_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
  Li1 Li 0.27198 0.66887 0.32356 1.00000
  Li2 Li 0.66887 0.27198 0.82356 1.00000
  Nb1 Nb 0.50711 0.00208 0.47981 1.00000
  Nb2 Nb 0.00208 0.50711 0.97981 1.00000
  O1 O 0.37161 0.29894 0.68492 1.00000
  O2 O 0.75618 0.64951 0.72453 1.00000
  O3 O 0.64951 0.75618 0.22453 1.00000
  O4 O 0.29894 0.37161 0.18492 1.00000
  F1 F 0.08603 0.93169 0.72118 1.00000
  F2 F 0.93169 0.08603 0.22118 1.00000
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