Navigation

HEAS Data Platform · Materials Science Database

Li4MnF8

Alexandria ALEX

Alex-ID: agm097796560 · Space group: Cm (#8)

Basic Information

Formula
Li4MnF8
Alex-ID
agm097796560
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
163.50
ų
Cell a
5.2019
Å
Cell b
5.9927
Å
Cell c
5.9921
Å
α angle
61.09
°
β angle
90.81
°
γ angle
90.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4MnF8
Li
4.00 · 30.8%
Mn
1.00 · 7.7%
F
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0979
eV/atom
Formation energy
-2.8711
eV/atom
Corrected total energy
-65.5141
eV
Raw total energy
-63.8333
eV

Electronic Structure

Indirect band gap
1.6811
eV
Direct band gap
1.7009
eV
DOS at Fermi level
0.0000
Total magnetisation
2.9093
μB

Additional Information

Prototype ID

AB4C8_344_spg12

Decomposition

Li2MnF6 LiF

Computed at

2025-06-16 10:40:32

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: agm097796560).

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 agm097796560
data_agm097796560
_cell_length_a     5.20186
_cell_length_b     5.99273
_cell_length_c     5.99205
_cell_angle_alpha  61.09419
_cell_angle_beta   90.80612
_cell_angle_gamma  90.82045
_cell_volume       163.49884
_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 0.99267 0.00291 0.00307 1.00000
  Li2 Li 0.08663 0.98006 0.50729 1.00000
  Li3 Li 0.87537 0.48100 0.48105 1.00000
  Li4 Li 0.08717 0.50729 0.97989 1.00000
  Mn1 Mn 0.49555 0.00632 0.00631 1.00000
  F1 F 0.72050 0.14342 0.14345 1.00000
  F2 F 0.71245 0.14160 0.72662 1.00000
  F3 F 0.92352 0.66042 0.66054 1.00000
  F4 F 0.71211 0.72652 0.14191 1.00000
  F5 F 0.27599 0.28123 0.87187 1.00000
  F6 F 0.08098 0.33362 0.33346 1.00000
  F7 F 0.27570 0.87217 0.28112 1.00000
  F8 F 0.26134 0.86345 0.86341 1.00000
Get direct link