Li8Ni(O2F)2

Alexandria ALEX

Alex-ID: agm005253583 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Li8Ni(O2F)2

Alex-ID

agm005253583

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

271.38

Å³

Cell a

5.4532

Cell b

5.4959

Cell c

10.7469

α angle

76.80

β angle

75.18

γ angle

61.45

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li8Ni(O2F)2

16.00 · 53.3%

2.00 · 6.7%

8.00 · 26.7%

4.00 · 13.3%

Energy & Stability

Energy above hull

0.0740

eV/atom

Formation energy

-2.1309

eV/atom

Corrected total energy

-151.4650

Raw total energy

-141.5186

Electronic Structure

Indirect band gap

2.8273

Direct band gap

2.8274

DOS at Fermi level

0.0000

Total magnetisation

3.9967

μB

Additional Information

Prototype ID

AB2C4D8_113_spg2

Decomposition

Li2NiO2 Li2O LiF

Computed at

2023-05-14 04:37:01.775076

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: agm005253583).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005253583
data_agm005253583
_cell_length_a     5.45317
_cell_length_b     5.49591
_cell_length_c     10.74688
_cell_angle_alpha  76.80263
_cell_angle_beta   75.18329
_cell_angle_gamma  61.45258
_cell_volume       271.37581
_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 0.11478 0.77062 0.67876 1.00000
  Li2 Li 0.20385 0.59342 0.31272 1.00000
  Li3 Li 0.06616 0.40448 0.81703 1.00000
  Li4 Li 0.16749 0.25262 0.47841 1.00000
  Li5 Li 0.27828 0.42104 0.00416 1.00000
  Li6 Li 0.28448 0.95822 0.16251 1.00000
  Li7 Li 0.42662 0.08441 0.66208 1.00000
  Li8 Li 0.58762 0.31534 0.17923 1.00000
  Li9 Li 0.41238 0.68466 0.82077 1.00000
  Li10 Li 0.57338 0.91559 0.33792 1.00000
  Li11 Li 0.71552 0.04178 0.83749 1.00000
  Li12 Li 0.72172 0.57896 0.99584 1.00000
  Li13 Li 0.83251 0.74738 0.52159 1.00000
  Li14 Li 0.79615 0.40658 0.68728 1.00000
  Li15 Li 0.93384 0.59552 0.18297 1.00000
  Li16 Li 0.88522 0.22938 0.32124 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.50000 0.50000 0.50000 1.00000
  O1 O 0.03210 0.71736 0.88347 1.00000
  O2 O 0.27435 0.65482 0.11840 1.00000
  O3 O 0.14076 0.45151 0.61952 1.00000
  O4 O 0.51638 0.25904 0.37469 1.00000
  O5 O 0.48362 0.74096 0.62531 1.00000
  O6 O 0.85924 0.54849 0.38048 1.00000
  O7 O 0.72565 0.34518 0.88160 1.00000
  O8 O 0.96790 0.28264 0.11653 1.00000
  F1 F 0.36769 0.03695 0.85836 1.00000
  F2 F 0.21482 0.89918 0.36725 1.00000
  F3 F 0.78518 0.10082 0.63275 1.00000
  F4 F 0.63231 0.96305 0.14164 1.00000

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