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Li3Mn3O5F3

Alexandria ALEX

Alex-ID: agm005281768 · Space group: P1 (#1)

Basic Information

Formula
Li3Mn3O5F3
Alex-ID
agm005281768
Elements
4
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
157.95
ų
Cell a
6.3408
Å
Cell b
6.0011
Å
Cell c
6.0496
Å
α angle
64.23
°
β angle
51.67
°
γ angle
64.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Mn3O5F3
Li
3.00 · 21.4%
Mn
3.00 · 21.4%
O
5.00 · 35.7%
F
3.00 · 21.4%

Energy & Stability

Energy above hull
0.2260
eV/atom
Formation energy
-2.2376
eV/atom
Corrected total energy
-93.6289
eV
Raw total energy
-85.0749
eV

Electronic Structure

Indirect band gap
0.4879
eV
Direct band gap
0.6984
eV
DOS at Fermi level
-0.0286
Total magnetisation
13.0000
μB

Additional Information

Prototype ID

A3B3C3D5_5_spg1

Decomposition

Mn2O3 MnO2 LiF

Computed at

2024-10-17 18:33:47

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: agm005281768).

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 agm005281768
data_agm005281768
_cell_length_a     6.34079
_cell_length_b     6.00108
_cell_length_c     6.04963
_cell_angle_alpha  64.23197
_cell_angle_beta   51.67336
_cell_angle_gamma  64.02849
_cell_volume       157.94671
_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 0.45899 0.03028 0.01852 1.00000
  Li2 Li 0.90844 0.22863 0.28692 1.00000
  Li3 Li 0.51350 0.48069 0.06567 1.00000
  Mn1 Mn 0.15862 0.13638 0.66374 1.00000
  Mn2 Mn 0.18978 0.61671 0.65168 1.00000
  Mn3 Mn 0.84406 0.74259 0.38909 1.00000
  O1 O 0.16639 0.49743 0.42244 1.00000
  O2 O 0.73009 0.14522 0.98787 1.00000
  O3 O 0.15520 0.97847 0.44606 1.00000
  O4 O 0.19589 0.26828 0.87430 1.00000
  O5 O 0.65245 0.11063 0.29044 1.00000
  F1 F 0.65161 0.52490 0.41684 1.00000
  F2 F 0.67539 0.75464 0.82940 1.00000
  F3 F 0.19960 0.73512 0.90702 1.00000
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