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Li3Ni3O3F5

Alexandria ALEX

Alex-ID: agm005230180 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Li3Ni3O3F5
Alex-ID
agm005230180
Elements
4
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
145.60
ų
Cell a
5.9632
Å
Cell b
5.9632
Å
Cell c
5.8657
Å
α angle
60.75
°
β angle
60.75
°
γ angle
57.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Ni3O3F5
Li
3.00 · 21.4%
Ni
3.00 · 21.4%
O
3.00 · 21.4%
F
5.00 · 35.7%

Energy & Stability

Energy above hull
0.0991
eV/atom
Formation energy
-2.0141
eV/atom
Corrected total energy
-73.2682
eV
Raw total energy
-64.6694
eV

Electronic Structure

Indirect band gap
0.3116
eV
Direct band gap
0.6123
eV
DOS at Fermi level
0.0378
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

A3B3C3D5_0_spg8

Decomposition

Li2NiF4 LiO8 NiO LiF

Computed at

2023-05-06 15:57:56.080968

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: agm005230180).

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 agm005230180
data_agm005230180
_cell_length_a     5.96320
_cell_length_b     5.96320
_cell_length_c     5.86574
_cell_angle_alpha  60.75001
_cell_angle_beta   60.75001
_cell_angle_gamma  57.14578
_cell_volume       145.59672
_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 0.61476 0.61476 0.13501 1.00000
  Li2 Li 0.25897 0.25897 0.23346 1.00000
  Li3 Li 0.99633 0.99633 0.02418 1.00000
  Ni1 Ni 0.62558 0.62558 0.62168 1.00000
  Ni2 Ni 0.62168 0.12827 0.61855 1.00000
  Ni3 Ni 0.12827 0.62168 0.61855 1.00000
  O1 O 0.85593 0.85593 0.42691 1.00000
  O2 O 0.39371 0.39371 0.81224 1.00000
  O3 O 0.38210 0.38210 0.40068 1.00000
  F1 F 0.37372 0.86539 0.37543 1.00000
  F2 F 0.86539 0.37372 0.37543 1.00000
  F3 F 0.87164 0.39137 0.87538 1.00000
  F4 F 0.39137 0.87164 0.87538 1.00000
  F5 F 0.87065 0.87065 0.85724 1.00000
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