Li8Mn(O2F)2

Alexandria ALEX

Alex-ID: agm005245572 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Li8Mn(O2F)2

Alex-ID

agm005245572

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

282.08

Å³

Cell a

5.4852

Cell b

5.3681

Cell c

10.9601

α angle

74.76

β angle

81.43

γ angle

65.07

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li8Mn(O2F)2

16.00 · 53.3%

2.00 · 6.7%

8.00 · 26.7%

4.00 · 13.3%

Energy & Stability

Energy above hull

0.1920

eV/atom

Formation energy

-2.1580

eV/atom

Corrected total energy

-159.0490

Raw total energy

-150.0689

Electronic Structure

Indirect band gap

1.2953

Direct band gap

1.3680

DOS at Fermi level

-0.0007

Total magnetisation

4.0000

μB

Additional Information

Prototype ID

AB2C4D8_18_spg2

Decomposition

Li6MnO4 LiF

Computed at

2023-05-14 05:35:24.312450

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: agm005245572).

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 agm005245572
data_agm005245572
_cell_length_a     5.48517
_cell_length_b     5.36812
_cell_length_c     10.96008
_cell_angle_alpha  74.75503
_cell_angle_beta   81.43451
_cell_angle_gamma  65.06678
_cell_volume       282.07641
_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 0.27198 0.86465 0.30553 1.00000
  Li2 Li 0.34908 0.81178 0.68515 1.00000
  Li3 Li 0.61920 0.92775 0.18275 1.00000
  Li4 Li 0.56864 0.72836 0.99970 1.00000
  Li5 Li 0.71866 0.85934 0.54342 1.00000
  Li6 Li 0.66137 0.43742 0.82359 1.00000
  Li7 Li 0.94453 0.56091 0.34132 1.00000
  Li8 Li 0.01100 0.72340 0.84056 1.00000
  Li9 Li 0.98900 0.27660 0.15944 1.00000
  Li10 Li 0.05547 0.43909 0.65868 1.00000
  Li11 Li 0.33863 0.56258 0.17641 1.00000
  Li12 Li 0.43136 0.27164 0.00030 1.00000
  Li13 Li 0.28134 0.14066 0.45658 1.00000
  Li14 Li 0.38080 0.07225 0.81725 1.00000
  Li15 Li 0.65092 0.18822 0.31485 1.00000
  Li16 Li 0.72802 0.13535 0.69447 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.50000 0.50000 1.00000
  O1 O 0.29910 0.96416 0.11391 1.00000
  O2 O 0.32824 0.72574 0.88380 1.00000
  O3 O 0.58922 0.82728 0.38462 1.00000
  O4 O 0.68314 0.51426 0.63678 1.00000
  O5 O 0.31686 0.48574 0.36322 1.00000
  O6 O 0.41078 0.17272 0.61538 1.00000
  O7 O 0.67176 0.27426 0.11620 1.00000
  O8 O 0.70090 0.03584 0.88609 1.00000
  F1 F 0.96399 0.63749 0.14926 1.00000
  F2 F 0.01022 0.82255 0.65276 1.00000
  F3 F 0.98978 0.17745 0.34724 1.00000
  F4 F 0.03601 0.36251 0.85074 1.00000

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