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LiMn6(OF2)4

Alexandria ALEX

Alex-ID: agm005263601 · Space group: P1 (#1)

Basic Information

Formula
LiMn6(OF2)4
Alex-ID
agm005263601
Elements
4
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
257.02
ų
Cell a
5.3938
Å
Cell b
6.3764
Å
Cell c
7.7402
Å
α angle
80.95
°
β angle
82.67
°
γ angle
79.34
°

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
0.1369
eV/atom
Formation energy
-2.5168
eV/atom
Corrected total energy
-135.9480
eV
Raw total energy
-123.0538
eV

Electronic Structure

Indirect band gap
0.7779
eV
Direct band gap
0.8125
eV
DOS at Fermi level
-0.1579
Total magnetisation
27.0000
μB

Additional Information

Prototype ID

AB4C6D8_11_spg1

Decomposition

Mn2O3 MnO2 LiF MnF2

Computed at

2023-05-07 22:48:22.009677

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: agm005263601).

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 agm005263601
data_agm005263601
_cell_length_a     5.39379
_cell_length_b     6.37642
_cell_length_c     7.74017
_cell_angle_alpha  80.95178
_cell_angle_beta   82.67201
_cell_angle_gamma  79.33778
_cell_volume       257.02414
_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 0.22887 0.59489 0.55093 1.00000
  Mn1 Mn 0.48791 0.51130 0.99803 1.00000
  Mn2 Mn 0.54152 0.17956 0.34499 1.00000
  Mn3 Mn 0.53193 0.83351 0.68114 1.00000
  Mn4 Mn 0.79180 0.69336 0.26583 1.00000
  Mn5 Mn 0.89682 0.26352 0.64196 1.00000
  Mn6 Mn 0.07467 0.05626 0.03843 1.00000
  O1 O 0.80922 0.00584 0.23675 1.00000
  O2 O 0.62239 0.46168 0.21955 1.00000
  O3 O 0.66054 0.08906 0.57819 1.00000
  O4 O 0.40273 0.57493 0.76254 1.00000
  F1 F 0.86218 0.61664 0.54639 1.00000
  F2 F 0.82692 0.32716 0.90234 1.00000
  F3 F 0.64412 0.80141 0.92125 1.00000
  F4 F 0.39789 0.83592 0.44708 1.00000
  F5 F 0.33499 0.22708 0.10160 1.00000
  F6 F 0.21559 0.32669 0.45673 1.00000
  F7 F 0.17555 0.02571 0.77206 1.00000
  F8 F 0.16101 0.70047 0.10088 1.00000
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