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LiMn3(O2F)2

Alexandria ALEX

Alex-ID: agm005219085 · Space group: P1 (#1)

Basic Information

Formula
LiMn3(O2F)2
Alex-ID
agm005219085
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
130.70
ų
Cell a
5.7963
Å
Cell b
3.9193
Å
Cell c
6.4266
Å
α angle
105.73
°
β angle
91.01
°
γ angle
110.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMn3(O2F)2
Li
1.00 · 10.0%
Mn
3.00 · 30.0%
O
4.00 · 40.0%
F
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2715
eV/atom
Formation energy
-2.0855
eV/atom
Corrected total energy
-72.9510
eV
Raw total energy
-65.0993
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3934
eV
DOS at Fermi level
2.0532
Total magnetisation
14.0000
μB

Additional Information

Prototype ID

AB2C3D4_57_spg1

Decomposition

Mn2O3 MnO2 LiF MnF2

Computed at

2024-10-15 21:05:10

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: agm005219085).

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 agm005219085
data_agm005219085
_cell_length_a     5.79628
_cell_length_b     3.91935
_cell_length_c     6.42656
_cell_angle_alpha  105.73013
_cell_angle_beta   91.01163
_cell_angle_gamma  110.39336
_cell_volume       130.69943
_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 0.26202 0.54432 0.33661 1.00000
  Mn1 Mn 0.66115 0.41562 0.59528 1.00000
  Mn2 Mn 0.86892 0.72122 0.09998 1.00000
  Mn3 Mn 0.11343 0.21239 0.79957 1.00000
  O1 O 0.73097 0.93599 0.54647 1.00000
  O2 O 0.63175 0.66501 0.32431 1.00000
  O3 O 0.96716 0.28250 0.12372 1.00000
  O4 O 0.99888 0.65917 0.81232 1.00000
  F1 F 0.26462 0.10153 0.46813 1.00000
  F2 F 0.50110 0.46225 0.89361 1.00000
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