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Li3Mn3F8

Alexandria ALEX

Alex-ID: agm005696479 · Space group: R-3m (#166)

Basic Information

Formula
Li3Mn3F8
Alex-ID
agm005696479
Elements
3
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
181.40
ų
Cell a
6.2822
Å
Cell b
6.2822
Å
Cell c
6.2822
Å
α angle
61.55
°
β angle
61.55
°
γ angle
61.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Mn3F8
Li
3.00 · 21.4%
Mn
3.00 · 21.4%
F
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1832
eV/atom
Formation energy
-2.7767
eV/atom
Corrected total energy
-83.4890
eV
Raw total energy
-78.4465
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1285
eV
DOS at Fermi level
1.2802
Total magnetisation
15.5439
μB

Additional Information

Prototype ID

A3B3C8_4_spg166

Decomposition

MnF2 Mn LiF

Computed at

2023-06-29 10:02:18.294624

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: agm005696479).

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 agm005696479
data_agm005696479
_cell_length_a     6.28225
_cell_length_b     6.28225
_cell_length_c     6.28225
_cell_angle_alpha  61.54651
_cell_angle_beta   61.54651
_cell_angle_gamma  61.54652
_cell_volume       181.40387
_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 0.37896 0.37896 0.37896 1.00000
  Li2 Li 0.62104 0.62104 0.62104 1.00000
  Li3 Li 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.50000 0.00000 0.00000 1.00000
  Mn2 Mn 0.00000 0.50000 0.00000 1.00000
  Mn3 Mn 0.00000 0.00000 0.50000 1.00000
  F1 F 0.75101 0.75101 0.75101 1.00000
  F2 F 0.22960 0.75962 0.75962 1.00000
  F3 F 0.75962 0.22960 0.75962 1.00000
  F4 F 0.75962 0.75962 0.22960 1.00000
  F5 F 0.24899 0.24899 0.24899 1.00000
  F6 F 0.77040 0.24038 0.24038 1.00000
  F7 F 0.24038 0.77040 0.24038 1.00000
  F8 F 0.24038 0.24038 0.77040 1.00000
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