Navigation

HEAS Data Platform · Materials Science Database

LiMn2OF3

Alexandria ALEX

Alex-ID: agm003214432 · Space group: C2/m (#12)

Basic Information

Formula
LiMn2OF3
Alex-ID
agm003214432
Elements
4
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
177.67
ų
Cell a
6.1655
Å
Cell b
6.1655
Å
Cell c
6.4665
Å
α angle
60.19
°
β angle
60.19
°
γ angle
62.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMn2OF3
Li
2.00 · 14.3%
Mn
4.00 · 28.6%
O
2.00 · 14.3%
F
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0797
eV/atom
Formation energy
-2.6640
eV/atom
Corrected total energy
-96.2422
eV
Raw total energy
-88.1142
eV

Electronic Structure

Indirect band gap
1.2534
eV
Direct band gap
1.2534
eV
DOS at Fermi level
-0.0004
Total magnetisation
20.0000
μB

Additional Information

Prototype ID

ABC2D3_3_spg166

Decomposition

MnO LiF MnF2

Computed at

2021-12-12 14:20:19.120235

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: agm003214432).

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 agm003214432
data_agm003214432
_cell_length_a     6.16552
_cell_length_b     6.16551
_cell_length_c     6.46646
_cell_angle_alpha  60.18886
_cell_angle_beta   60.18819
_cell_angle_gamma  62.75293
_cell_volume       177.66558
_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 0.37495 0.37496 0.87496 1.00000
  Li2 Li 0.37504 0.37502 0.37495 1.00000
  Mn1 Mn 0.37501 0.87501 0.37506 1.00000
  Mn2 Mn 0.87498 0.37502 0.37508 1.00000
  Mn3 Mn 0.02253 0.02251 0.93190 1.00000
  Mn4 Mn 0.72741 0.72743 0.81816 1.00000
  O1 O 0.13990 0.13990 0.55666 1.00000
  O2 O 0.61012 0.61011 0.19335 1.00000
  F1 F 0.61497 0.61498 0.63651 1.00000
  F2 F 0.13504 0.13503 0.11342 1.00000
  F3 F 0.13181 0.59403 0.65079 1.00000
  F4 F 0.61825 0.15595 0.09918 1.00000
  F5 F 0.15597 0.61824 0.09920 1.00000
  F6 F 0.59401 0.13182 0.65079 1.00000
Get direct link