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Li2MnF4

Alexandria ALEX

Alex-ID: agm005255903 · Space group: C2/c (#15)

Basic Information

Formula
Li2MnF4
Alex-ID
agm005255903
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
162.60
ų
Cell a
5.9237
Å
Cell b
5.9237
Å
Cell c
5.4549
Å
α angle
86.60
°
β angle
86.60
°
γ angle
58.37
°

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
0.0217
eV/atom
Formation energy
-3.0725
eV/atom
Corrected total energy
-80.3743
eV
Raw total energy
-77.0126
eV

Electronic Structure

Indirect band gap
3.9944
eV
Direct band gap
3.9944
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

AB2C4_305_spg15

Decomposition

MnF2 LiF

Computed at

2023-05-06 15:42:58.813540

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: agm005255903).

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 agm005255903
data_agm005255903
_cell_length_a     5.92374
_cell_length_b     5.92374
_cell_length_c     5.45490
_cell_angle_alpha  86.59642
_cell_angle_beta   86.59642
_cell_angle_gamma  58.36730
_cell_volume       162.59990
_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 0.94704 0.65088 0.28656 1.00000
  Li2 Li 0.65088 0.94704 0.78656 1.00000
  Li3 Li 0.34912 0.05296 0.21344 1.00000
  Li4 Li 0.05296 0.34912 0.71344 1.00000
  Mn1 Mn 0.65810 0.34190 0.25000 1.00000
  Mn2 Mn 0.34190 0.65810 0.75000 1.00000
  F1 F 0.01606 0.28343 0.37900 1.00000
  F2 F 0.28343 0.01606 0.87900 1.00000
  F3 F 0.49613 0.73048 0.40979 1.00000
  F4 F 0.73048 0.49613 0.90979 1.00000
  F5 F 0.26952 0.50387 0.09021 1.00000
  F6 F 0.50387 0.26952 0.59021 1.00000
  F7 F 0.71657 0.98394 0.12100 1.00000
  F8 F 0.98394 0.71657 0.62100 1.00000
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