LiFe8(O3F)4

Alexandria ALEX

Alex-ID: agm005240326 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula

LiFe8(O3F)4

Alex-ID

agm005240326

Elements

Sites

Space group

C2/m (#12)

Crystal system

monoclinic

Volume

266.46

Å³

Cell a

5.9029

Cell b

6.3077

Cell c

7.7561

α angle

88.34

β angle

112.61

γ angle

90.01

Composition

Element Composition (atomic fraction)

Composition Info

Formula

LiFe8(O3F)4

1.00 · 4.0%

8.00 · 32.0%

12.00 · 48.0%

4.00 · 16.0%

Energy & Stability

Energy above hull

0.3415

eV/atom

Formation energy

-1.6760

eV/atom

Corrected total energy

-176.6969

Raw total energy

-146.4054

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0347

DOS at Fermi level

4.7558

Total magnetisation

20.9702

μB

Additional Information

Prototype ID

AB4C8D12_15_spg12

Decomposition

Li3FeF6 FeOF LiO8 Fe2O3

Computed at

2024-10-16 01:59:04

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: agm005240326).

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 agm005240326
data_agm005240326
_cell_length_a     5.90285
_cell_length_b     6.30773
_cell_length_c     7.75609
_cell_angle_alpha  88.34378
_cell_angle_beta   112.61068
_cell_angle_gamma  90.01112
_cell_volume       266.46039
_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 0.87870 0.24926 0.25093 1.00000
  Fe1 Fe 0.50544 0.99648 0.99551 1.00000
  Fe2 Fe 0.00560 0.99606 0.99464 1.00000
  Fe3 Fe 0.73635 0.50472 0.95417 1.00000
  Fe4 Fe 0.25935 0.49817 0.00245 1.00000
  Fe5 Fe 0.50818 0.00137 0.49971 1.00000
  Fe6 Fe 0.03205 0.99580 0.54731 1.00000
  Fe7 Fe 0.76114 0.50392 0.50604 1.00000
  Fe8 Fe 0.26074 0.50358 0.50487 1.00000
  O1 O 0.83220 0.97400 0.15698 1.00000
  O2 O 0.52801 0.30622 0.02593 1.00000
  O3 O 0.01481 0.30742 0.02643 1.00000
  O4 O 0.48872 0.69309 0.97077 1.00000
  O5 O 0.75181 0.19352 0.47545 1.00000
  O6 O 0.23914 0.19370 0.47412 1.00000
  O7 O 0.00001 0.69121 0.97437 1.00000
  O8 O 0.17438 0.02275 0.82712 1.00000
  O9 O 0.92902 0.52476 0.34272 1.00000
  O10 O 0.59434 0.47877 0.67330 1.00000
  O11 O 0.76619 0.80817 0.52516 1.00000
  O12 O 0.27425 0.80796 0.52254 1.00000
  F1 F 0.35705 0.97742 0.19982 1.00000
  F2 F 0.65356 0.02559 0.78984 1.00000
  F3 F 0.40761 0.52184 0.29854 1.00000
  F4 F 0.11428 0.47423 0.71128 1.00000

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