Navigation

HEAS Data Platform · Materials Science Database

Li2Mn3F8

Alexandria ALEX

Alex-ID: agm005602382 · Space group: C2/m (#12)

Basic Information

Formula
Li2Mn3F8
Alex-ID
agm005602382
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
169.14
ų
Cell a
5.5803
Å
Cell b
6.5175
Å
Cell c
5.9863
Å
α angle
122.98
°
β angle
108.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Mn3F8
Li
2.00 · 15.4%
Mn
3.00 · 23.1%
F
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0452
eV/atom
Formation energy
-2.9978
eV/atom
Corrected total energy
-81.6725
eV
Raw total energy
-76.6300
eV

Electronic Structure

Indirect band gap
3.3367
eV
Direct band gap
3.5848
eV
DOS at Fermi level
0.0000
Total magnetisation
15.0000
μB

Additional Information

Prototype ID

A2B3C8_132_spg12

Decomposition

MnF2 LiF

Computed at

2023-06-15 23:30:00.983010

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: agm005602382).

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 agm005602382
data_agm005602382
_cell_length_a     5.58027
_cell_length_b     6.51746
_cell_length_c     5.98634
_cell_angle_alpha  122.98096
_cell_angle_beta   108.44536
_cell_angle_gamma  90.00000
_cell_volume       169.14386
_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 0.62721 0.67200 0.34400 1.00000
  Li2 Li 0.37279 0.32800 0.65600 1.00000
  Mn1 Mn 0.50000 0.00000 0.00000 1.00000
  Mn2 Mn 1.00000 0.73634 1.00000 1.00000
  Mn3 Mn 0.00000 0.26366 0.00000 1.00000
  F1 F 0.74636 0.38254 0.76507 1.00000
  F2 F 0.25364 0.61746 0.23493 1.00000
  F3 F 0.76189 0.88187 0.76375 1.00000
  F4 F 0.23811 0.11813 0.23625 1.00000
  F5 F 0.74490 0.35944 0.22438 1.00000
  F6 F 0.74490 0.86494 0.22438 1.00000
  F7 F 0.25510 0.13506 0.77562 1.00000
  F8 F 0.25510 0.64056 0.77562 1.00000
Get direct link