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LiMnF4

Alexandria ALEX

Alex-ID: agm005240382 · Space group: C2/m (#12)

Basic Information

Formula
LiMnF4
Alex-ID
agm005240382
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
167.06
ų
Cell a
4.2585
Å
Cell b
6.5881
Å
Cell c
6.5388
Å
α angle
75.08
°
β angle
90.00
°
γ angle
71.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMnF4
Li
2.00 · 16.7%
Mn
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0505
eV/atom
Formation energy
-2.8964
eV/atom
Corrected total energy
-68.2885
eV
Raw total energy
-64.9268
eV

Electronic Structure

Indirect band gap
2.2700
eV
Direct band gap
2.3473
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC4_98_spg12

Decomposition

LiMnF4

Computed at

2022-12-12 10:13:42.284946

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: agm005240382).

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 agm005240382
data_agm005240382
_cell_length_a     4.25855
_cell_length_b     6.58806
_cell_length_c     6.53877
_cell_angle_alpha  75.08212
_cell_angle_beta   90.00000
_cell_angle_gamma  71.14333
_cell_volume       167.05614
_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 0.09392 0.81216 0.21453 1.00000
  Li2 Li 0.90608 0.18784 0.78547 1.00000
  Mn1 Mn 0.20187 0.59625 0.80261 1.00000
  Mn2 Mn 0.79813 0.40375 0.19739 1.00000
  F1 F 0.06667 0.86666 0.87408 1.00000
  F2 F 0.13531 0.72939 0.51678 1.00000
  F3 F 0.73134 0.53733 0.87971 1.00000
  F4 F 0.65424 0.69152 0.22696 1.00000
  F5 F 0.34576 0.30848 0.77304 1.00000
  F6 F 0.26866 0.46267 0.12029 1.00000
  F7 F 0.86469 0.27061 0.48322 1.00000
  F8 F 0.93333 0.13334 0.12592 1.00000
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