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Li2MnF4

Alexandria ALEX

Alex-ID: agm005241676 · Space group: C2 (#5)

Basic Information

Formula
Li2MnF4
Alex-ID
agm005241676
Elements
3
Sites
14
Space group
C2 (#5)
Crystal system
monoclinic
Volume
156.31
ų
Cell a
5.3978
Å
Cell b
5.3978
Å
Cell c
6.1612
Å
α angle
89.24
°
β angle
89.24
°
γ angle
60.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2MnF4
Li
4.00 · 28.6%
Mn
2.00 · 14.3%
F
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0795
eV/atom
Formation energy
-3.0147
eV/atom
Corrected total energy
-79.5642
eV
Raw total energy
-76.2025
eV

Electronic Structure

Indirect band gap
3.7211
eV
Direct band gap
3.7211
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

AB2C4_739_spg5

Decomposition

MnF2 LiF

Computed at

2023-05-06 15:42:22.505822

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: agm005241676).

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 agm005241676
data_agm005241676
_cell_length_a     5.39779
_cell_length_b     5.39779
_cell_length_c     6.16119
_cell_angle_alpha  89.23504
_cell_angle_beta   89.23504
_cell_angle_gamma  60.55623
_cell_volume       156.30825
_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 0.36789 0.31496 0.17134 1.00000
  Li2 Li 0.98208 0.01792 0.50000 1.00000
  Li3 Li 0.97134 0.02866 0.00000 1.00000
  Li4 Li 0.68504 0.63211 0.82866 1.00000
  Mn1 Mn 0.28766 0.39999 0.68107 1.00000
  Mn2 Mn 0.60001 0.71234 0.31893 1.00000
  F1 F 0.09716 0.35312 0.95618 1.00000
  F2 F 0.30114 0.14594 0.42753 1.00000
  F3 F 0.71568 0.26216 0.73672 1.00000
  F4 F 0.27073 0.78867 0.74921 1.00000
  F5 F 0.21133 0.72927 0.25079 1.00000
  F6 F 0.73784 0.28432 0.26328 1.00000
  F7 F 0.85406 0.69886 0.57247 1.00000
  F8 F 0.64688 0.90284 0.04382 1.00000
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