Li7Fe(O2F)2

Alexandria ALEX

Alex-ID: agm005259117 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Li7Fe(O2F)2

Alex-ID

agm005259117

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

263.96

Å³

Cell a

5.8614

Cell b

5.9331

Cell c

9.2884

α angle

111.01

β angle

80.40

γ angle

118.91

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li7Fe(O2F)2

14.00 · 50.0%

2.00 · 7.1%

8.00 · 28.6%

4.00 · 14.3%

Energy & Stability

Energy above hull

0.1333

eV/atom

Formation energy

-2.2662

eV/atom

Corrected total energy

-152.5194

Raw total energy

-141.4350

Electronic Structure

Indirect band gap

0.6016

Direct band gap

0.7458

DOS at Fermi level

-0.2286

Total magnetisation

7.9545

μB

Additional Information

Prototype ID

AB2C4D7_67_spg1

Decomposition

Li5FeO4 LiF

Computed at

2023-05-11 22:43:50.976015

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: agm005259117).

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 agm005259117
data_agm005259117
_cell_length_a     5.86141
_cell_length_b     5.93310
_cell_length_c     9.28837
_cell_angle_alpha  111.00816
_cell_angle_beta   80.39586
_cell_angle_gamma  118.90890
_cell_volume       263.96031
_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 0.98231 0.27133 0.64646 1.00000
  Li2 Li 0.47809 0.00561 0.07666 1.00000
  Li3 Li 0.59907 0.82318 0.60260 1.00000
  Li4 Li 0.19612 0.71151 0.81932 1.00000
  Li5 Li 0.98223 0.74288 0.63361 1.00000
  Li6 Li 0.86946 0.36222 0.91693 1.00000
  Li7 Li 0.10951 0.09617 0.11544 1.00000
  Li8 Li 0.68674 0.75465 0.88443 1.00000
  Li9 Li 0.63597 0.30194 0.57641 1.00000
  Li10 Li 0.14294 0.60649 0.13285 1.00000
  Li11 Li 0.33802 0.84048 0.40264 1.00000
  Li12 Li 0.37536 0.29511 0.80871 1.00000
  Li13 Li 0.83181 0.28916 0.29566 1.00000
  Li14 Li 0.49725 0.51397 0.07774 1.00000
  Fe1 Fe 0.29802 0.35264 0.40663 1.00000
  Fe2 Fe 0.82010 0.75294 0.31475 1.00000
  O1 O 0.24475 0.47098 0.25580 1.00000
  O2 O 0.79236 0.48782 0.77499 1.00000
  O3 O 0.68000 0.52721 0.45141 1.00000
  O4 O 0.77131 0.45212 0.14325 1.00000
  O5 O 0.30821 0.58863 0.94144 1.00000
  O6 O 0.23723 0.59686 0.58587 1.00000
  O7 O 0.19679 0.97554 0.26681 1.00000
  O8 O 0.75919 0.03769 0.45199 1.00000
  F1 F 0.26498 0.10440 0.59152 1.00000
  F2 F 0.82524 0.00500 0.77191 1.00000
  F3 F 0.75535 0.94410 0.11243 1.00000
  F4 F 0.32160 0.08939 0.94173 1.00000

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