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Li2MnF4

Alexandria ALEX

Alex-ID: agm077612243 · Space group: C2/m (#12)

Basic Information

Formula
Li2MnF4
Alex-ID
agm077612243
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
89.65
ų
Cell a
5.7396
Å
Cell b
5.7396
Å
Cell c
5.1070
Å
α angle
75.35
°
β angle
104.65
°
γ angle
146.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2MnF4
Li
2.00 · 28.6%
Mn
1.00 · 14.3%
F
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0086
eV/atom
Formation energy
-3.0856
eV/atom
Corrected total energy
-40.2784
eV
Raw total energy
-38.5975
eV

Electronic Structure

Indirect band gap
3.8911
eV
Direct band gap
3.8926
eV
DOS at Fermi level
0.0000
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

AB2C4_22_spg12

Decomposition

MnF2 LiF

Computed at

2025-01-09 16:26:16

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: agm077612243).

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 agm077612243
data_agm077612243
_cell_length_a     5.73960
_cell_length_b     5.73960
_cell_length_c     5.10699
_cell_angle_alpha  75.34814
_cell_angle_beta   104.65186
_cell_angle_gamma  146.46028
_cell_volume       89.65273
_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 0.33889 0.66111 0.94647 1.00000
  Li2 Li 0.66111 0.33889 0.05353 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  F1 F 0.15438 0.84562 0.85924 1.00000
  F2 F 0.84562 0.15438 0.14076 1.00000
  F3 F 0.42513 0.57487 0.67842 1.00000
  F4 F 0.57487 0.42513 0.32158 1.00000
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