LiFe3(OF3)2

Alexandria ALEX

Alex-ID: agm005221268 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

LiFe3(OF3)2

Alex-ID

agm005221268

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

272.86

Å³

Cell a

5.1703

Cell b

7.1283

Cell c

7.5386

α angle

79.17

β angle

89.20

γ angle

89.79

Composition

Element Composition (atomic fraction)

Composition Info

Formula

LiFe3(OF3)2

2.00 · 8.3%

6.00 · 25.0%

4.00 · 16.7%

12.00 · 50.0%

Energy & Stability

Energy above hull

0.0701

eV/atom

Formation energy

-2.5269

eV/atom

Corrected total energy

-152.1286

Raw total energy

-132.9215

Electronic Structure

Indirect band gap

1.8560

Direct band gap

1.9033

DOS at Fermi level

0.0000

Total magnetisation

29.9619

μB

Additional Information

Prototype ID

AB2C3D6_24_spg2

Decomposition

LiFeF4 FeOF

Computed at

2023-05-09 19:27:33.251585

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: agm005221268).

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 agm005221268
data_agm005221268
_cell_length_a     5.17033
_cell_length_b     7.12834
_cell_length_c     7.53857
_cell_angle_alpha  79.16801
_cell_angle_beta   89.19757
_cell_angle_gamma  89.78799
_cell_volume       272.86322
_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 0.21034 0.15677 0.16346 1.00000
  Li2 Li 0.78966 0.84323 0.83654 1.00000
  Fe1 Fe 0.28857 0.66055 0.17797 1.00000
  Fe2 Fe 0.76027 0.83143 0.32570 1.00000
  Fe3 Fe 0.25955 0.68344 0.68065 1.00000
  Fe4 Fe 0.74045 0.31656 0.31935 1.00000
  Fe5 Fe 0.23973 0.16857 0.67430 1.00000
  Fe6 Fe 0.71143 0.33945 0.82203 1.00000
  O1 O 0.59858 0.57717 0.29925 1.00000
  O2 O 0.11195 0.92246 0.69056 1.00000
  O3 O 0.88805 0.07754 0.30944 1.00000
  O4 O 0.40142 0.42283 0.70075 1.00000
  F1 F 0.42653 0.92085 0.19145 1.00000
  F2 F 0.96048 0.80256 0.09163 1.00000
  F3 F 0.09738 0.68618 0.42609 1.00000
  F4 F 0.08371 0.42661 0.19304 1.00000
  F5 F 0.57445 0.31340 0.07069 1.00000
  F6 F 0.59166 0.79972 0.57027 1.00000
  F7 F 0.40834 0.20028 0.42973 1.00000
  F8 F 0.42555 0.68660 0.92931 1.00000
  F9 F 0.91629 0.57339 0.80696 1.00000
  F10 F 0.90262 0.31382 0.57391 1.00000
  F11 F 0.03952 0.19744 0.90837 1.00000
  F12 F 0.57347 0.07915 0.80855 1.00000

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