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LiMn2O2F3

Alexandria ALEX

Alex-ID: agm005228622 · Space group: C2/c (#15)

Basic Information

Formula
LiMn2O2F3
Alex-ID
agm005228622
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
184.66
ų
Cell a
5.8240
Å
Cell b
5.8240
Å
Cell c
7.1380
Å
α angle
69.90
°
β angle
69.90
°
γ angle
55.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMn2O2F3
Li
2.00 · 12.5%
Mn
4.00 · 25.0%
O
4.00 · 25.0%
F
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0398
eV/atom
Formation energy
-2.5451
eV/atom
Corrected total energy
-109.5836
eV
Raw total energy
-100.0510
eV

Electronic Structure

Indirect band gap
1.2658
eV
Direct band gap
1.3420
eV
DOS at Fermi level
-0.0005
Total magnetisation
16.0000
μB

Additional Information

Prototype ID

AB2C2D3_49_spg15

Decomposition

MnO2 LiF MnF2

Computed at

2023-05-07 05:00:37.825578

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: agm005228622).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005228622
data_agm005228622
_cell_length_a     5.82396
_cell_length_b     5.82396
_cell_length_c     7.13797
_cell_angle_alpha  69.90232
_cell_angle_beta   69.90232
_cell_angle_gamma  55.88658
_cell_volume       184.66391
_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 0.00000 0.00000 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.60735 0.62533 0.79771 1.00000
  Mn2 Mn 0.62533 0.60735 0.29771 1.00000
  Mn3 Mn 0.37467 0.39265 0.70229 1.00000
  Mn4 Mn 0.39265 0.37467 0.20229 1.00000
  O1 O 0.29088 0.55044 0.93687 1.00000
  O2 O 0.55044 0.29088 0.43687 1.00000
  O3 O 0.44956 0.70912 0.56313 1.00000
  O4 O 0.70912 0.44956 0.06313 1.00000
  F1 F 0.81742 0.18258 0.75000 1.00000
  F2 F 0.18258 0.81742 0.25000 1.00000
  F3 F 0.93646 0.66625 0.66343 1.00000
  F4 F 0.33375 0.06354 0.83657 1.00000
  F5 F 0.66625 0.93646 0.16343 1.00000
  F6 F 0.06354 0.33375 0.33657 1.00000
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