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LiNb(OF)2

Alexandria ALEX

Alex-ID: agm002158331 · Space group: P2_1 (#4)

Basic Information

Formula
LiNb(OF)2
Alex-ID
agm002158331
Elements
4
Sites
12
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
157.99
ų
Cell a
3.8440
Å
Cell b
6.8310
Å
Cell c
6.5119
Å
α angle
112.49
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNb(OF)2
Nb
2.00 · 16.7%
Li
2.00 · 16.7%
O
4.00 · 33.3%
F
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0520
eV/atom
Formation energy
-3.1616
eV/atom
Corrected total energy
-87.4209
eV
Raw total energy
-84.6118
eV

Electronic Structure

Indirect band gap
3.2426
eV
Direct band gap
3.2937
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_0_spg11

Decomposition

NbO2F LiF

Computed at

2018-06-13 21:07:14

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: agm002158331).

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 agm002158331
data_agm002158331
_cell_length_a     3.84400
_cell_length_b     6.83099
_cell_length_c     6.51195
_cell_angle_alpha  112.49142
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       157.98668
_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 0.79155 0.84290 0.76417 1.00000
  Nb2 Nb 0.29155 0.15710 0.23583 1.00000
  Li1 Li 0.58268 0.63898 0.19823 1.00000
  Li2 Li 0.08268 0.36102 0.80177 1.00000
  O1 O 0.29571 0.89264 0.85177 1.00000
  O2 O 0.78487 0.67038 0.48242 1.00000
  O3 O 0.28487 0.32962 0.51758 1.00000
  O4 O 0.79571 0.10736 0.14823 1.00000
  F1 F 0.30346 0.88657 0.28332 1.00000
  F2 F 0.30073 0.37741 0.08686 1.00000
  F3 F 0.80073 0.62259 0.91314 1.00000
  F4 F 0.80346 0.11343 0.71668 1.00000
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