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Li3MnOF3

Alexandria ALEX

Alex-ID: agm005233845 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Li3MnOF3
Alex-ID
agm005233845
Elements
4
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
155.69
ų
Cell a
5.1883
Å
Cell b
5.1883
Å
Cell c
10.4487
Å
α angle
79.54
°
β angle
79.54
°
γ angle
34.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3MnOF3
Li
6.00 · 37.5%
Mn
2.00 · 12.5%
O
2.00 · 12.5%
F
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0894
eV/atom
Formation energy
-2.7812
eV/atom
Corrected total energy
-92.7610
eV
Raw total energy
-87.9947
eV

Electronic Structure

Indirect band gap
2.3393
eV
Direct band gap
2.5242
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABC3D3_18_spg12

Decomposition

MnO LiF

Computed at

2023-05-07 04:00:21.743386

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: agm005233845).

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 agm005233845
data_agm005233845
_cell_length_a     5.18835
_cell_length_b     5.18835
_cell_length_c     10.44869
_cell_angle_alpha  79.54441
_cell_angle_beta   79.54441
_cell_angle_gamma  34.31904
_cell_volume       155.69229
_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 0.24985 0.24985 0.88694 1.00000
  Li2 Li 0.50000 0.50000 0.00000 1.00000
  Li3 Li 0.50000 0.50000 0.50000 1.00000
  Li4 Li 0.75015 0.75015 0.11306 1.00000
  Li5 Li 0.00132 0.00132 0.24959 1.00000
  Li6 Li 0.99868 0.99868 0.75041 1.00000
  Mn1 Mn 0.25702 0.25702 0.37950 1.00000
  Mn2 Mn 0.74298 0.74298 0.62050 1.00000
  O1 O 0.11981 0.11981 0.56764 1.00000
  O2 O 0.88019 0.88019 0.43236 1.00000
  F1 F 0.12596 0.12596 0.06034 1.00000
  F2 F 0.37652 0.37652 0.17380 1.00000
  F3 F 0.37058 0.37058 0.70951 1.00000
  F4 F 0.87404 0.87404 0.93966 1.00000
  F5 F 0.62348 0.62348 0.82620 1.00000
  F6 F 0.62942 0.62942 0.29049 1.00000
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