Li6Mn(OF2)2

Alexandria ALEX

Alex-ID: agm005281791 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Li6Mn(OF2)2

Alex-ID

agm005281791

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

311.05

Å³

Cell a

5.4906

Cell b

5.4906

Cell c

11.0419

α angle

77.87

β angle

77.87

γ angle

99.03

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li6Mn(OF2)2

12.00 · 46.2%

2.00 · 7.7%

4.00 · 15.4%

8.00 · 30.8%

Energy & Stability

Energy above hull

0.1026

eV/atom

Formation energy

-2.6316

eV/atom

Corrected total energy

-140.9240

Raw total energy

-134.7531

Electronic Structure

Indirect band gap

2.5769

Direct band gap

2.6486

DOS at Fermi level

0.0000

Total magnetisation

10.0000

μB

Additional Information

Prototype ID

AB2C4D6_57_spg15

Decomposition

Li4MnO3 MnO LiF

Computed at

2023-05-10 14:15:30.339703

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: agm005281791).

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 agm005281791
data_agm005281791
_cell_length_a     5.49057
_cell_length_b     5.49057
_cell_length_c     11.04192
_cell_angle_alpha  77.86633
_cell_angle_beta   77.86633
_cell_angle_gamma  99.02754
_cell_volume       311.04603
_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 0.01094 0.31592 0.18718 1.00000
  Li2 Li 0.97233 0.40102 0.66679 1.00000
  Li3 Li 0.67101 0.36265 0.01151 1.00000
  Li4 Li 0.63735 0.32899 0.48849 1.00000
  Li5 Li 0.31592 0.01094 0.68718 1.00000
  Li6 Li 0.40102 0.97233 0.16679 1.00000
  Li7 Li 0.59898 0.02767 0.83321 1.00000
  Li8 Li 0.68408 0.98906 0.31282 1.00000
  Li9 Li 0.36265 0.67101 0.51151 1.00000
  Li10 Li 0.32899 0.63735 0.98849 1.00000
  Li11 Li 0.02767 0.59898 0.33321 1.00000
  Li12 Li 0.98906 0.68408 0.81282 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.00000 0.00000 0.50000 1.00000
  O1 O 0.89137 0.24086 0.37033 1.00000
  O2 O 0.75914 0.10863 0.12967 1.00000
  O3 O 0.24086 0.89137 0.87033 1.00000
  O4 O 0.10863 0.75914 0.62967 1.00000
  F1 F 0.84961 0.30769 0.85141 1.00000
  F2 F 0.69231 0.15039 0.64859 1.00000
  F3 F 0.69140 0.72518 0.93719 1.00000
  F4 F 0.72518 0.69140 0.43719 1.00000
  F5 F 0.27482 0.30860 0.56281 1.00000
  F6 F 0.30860 0.27482 0.06281 1.00000
  F7 F 0.30769 0.84961 0.35141 1.00000
  F8 F 0.15039 0.69231 0.14859 1.00000

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