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Li3Mn5OF11

Alexandria ALEX

Alex-ID: agm005246714 · Space group: P1 (#1)

Basic Information

Formula
Li3Mn5OF11
Alex-ID
agm005246714
Elements
4
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
243.70
ų
Cell a
5.3564
Å
Cell b
5.7110
Å
Cell c
9.5105
Å
α angle
71.44
°
β angle
104.99
°
γ angle
116.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Mn5OF11
Li
3.00 · 15.0%
Mn
5.00 · 25.0%
O
1.00 · 5.0%
F
11.00 · 55.0%

Energy & Stability

Energy above hull
0.0482
eV/atom
Formation energy
-2.8901
eV/atom
Corrected total energy
-129.9747
eV
Raw total energy
-120.8681
eV

Electronic Structure

Indirect band gap
2.2349
eV
Direct band gap
2.2397
eV
DOS at Fermi level
0.0000
Total magnetisation
25.0000
μB

Additional Information

Prototype ID

AB3C5D11_1_spg1

Decomposition

MnO LiF MnF2

Computed at

2023-05-08 05:49:37.008478

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: agm005246714).

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 agm005246714
data_agm005246714
_cell_length_a     5.35640
_cell_length_b     5.71099
_cell_length_c     9.51051
_cell_angle_alpha  71.44066
_cell_angle_beta   104.99355
_cell_angle_gamma  116.88926
_cell_volume       243.70489
_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 0.51581 0.53258 0.49753 1.00000
  Li2 Li 0.76989 0.26333 0.25670 1.00000
  Li3 Li 0.30791 0.81421 0.77746 1.00000
  Mn1 Mn 0.44543 0.71909 0.14936 1.00000
  Mn2 Mn 0.98547 0.00974 0.00007 1.00000
  Mn3 Mn 0.95136 0.26981 0.64008 1.00000
  Mn4 Mn 0.21073 0.99412 0.41070 1.00000
  Mn5 Mn 0.67048 0.50567 0.89422 1.00000
  O1 O 0.56586 0.76062 0.95428 1.00000
  F1 F 0.44340 0.83297 0.34992 1.00000
  F2 F 0.51791 0.38610 0.30830 1.00000
  F3 F 0.02496 0.92721 0.79277 1.00000
  F4 F 0.43208 0.14491 0.05028 1.00000
  F5 F 0.92475 0.65200 0.53963 1.00000
  F6 F 0.94882 0.36980 0.84804 1.00000
  F7 F 0.99784 0.58012 0.10742 1.00000
  F8 F 0.04566 0.25589 0.44293 1.00000
  F9 F 0.40159 0.50457 0.68577 1.00000
  F10 F 0.91262 0.01130 0.20963 1.00000
  F11 F 0.50207 0.09037 0.60978 1.00000
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