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LiMn6(OF2)4

Alexandria ALEX

Alex-ID: agm005281501 · Space group: P1 (#1)

Basic Information

Formula
LiMn6(OF2)4
Alex-ID
agm005281501
Elements
4
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
250.48
ų
Cell a
5.3466
Å
Cell b
5.8618
Å
Cell c
8.1282
Å
α angle
84.60
°
β angle
88.06
°
γ angle
81.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMn6(OF2)4
Li
1.00 · 5.3%
Mn
6.00 · 31.6%
O
4.00 · 21.1%
F
8.00 · 42.1%

Energy & Stability

Energy above hull
0.1263
eV/atom
Formation energy
-2.5274
eV/atom
Corrected total energy
-136.1491
eV
Raw total energy
-123.2548
eV

Electronic Structure

Indirect band gap
0.8131
eV
Direct band gap
0.8298
eV
DOS at Fermi level
-0.1397
Total magnetisation
27.0000
μB

Additional Information

Prototype ID

AB4C6D8_14_spg1

Decomposition

Mn2O3 MnO2 LiF MnF2

Computed at

2023-05-07 21:35:56.605730

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: agm005281501).

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 agm005281501
data_agm005281501
_cell_length_a     5.34663
_cell_length_b     5.86177
_cell_length_c     8.12821
_cell_angle_alpha  84.60097
_cell_angle_beta   88.05925
_cell_angle_gamma  81.04713
_cell_volume       250.47615
_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 0.75308 0.12420 0.74950 1.00000
  Mn1 Mn 0.51043 0.52166 0.00660 1.00000
  Mn2 Mn 0.57053 0.20384 0.33575 1.00000
  Mn3 Mn 0.45246 0.80191 0.66909 1.00000
  Mn4 Mn 0.93181 0.64826 0.32139 1.00000
  Mn5 Mn 0.20133 0.35611 0.63706 1.00000
  Mn6 Mn 0.04691 0.07036 0.05939 1.00000
  O1 O 0.83275 0.98892 0.26239 1.00000
  O2 O 0.67605 0.47774 0.21399 1.00000
  O3 O 0.53454 0.09086 0.56850 1.00000
  O4 O 0.36051 0.53606 0.79358 1.00000
  F1 F 0.82377 0.53484 0.57151 1.00000
  F2 F 0.81076 0.32688 0.91434 1.00000
  F3 F 0.64060 0.84312 0.86539 1.00000
  F4 F 0.26745 0.72873 0.48775 1.00000
  F5 F 0.37269 0.20499 0.08487 1.00000
  F6 F 0.19934 0.34007 0.37208 1.00000
  F7 F 0.11754 0.04052 0.77206 1.00000
  F8 F 0.20303 0.71297 0.09809 1.00000
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