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LiMnOF2

Alexandria ALEX

Alex-ID: agm005237407 · Space group: P-1 (#2)

Basic Information

Formula
LiMnOF2
Alex-ID
agm005237407
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
229.18
ų
Cell a
5.1824
Å
Cell b
5.3536
Å
Cell c
10.4369
Å
α angle
114.34
°
β angle
84.70
°
γ angle
118.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMnOF2
Li
4.00 · 20.0%
Mn
4.00 · 20.0%
O
4.00 · 20.0%
F
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0820
eV/atom
Formation energy
-2.6213
eV/atom
Corrected total energy
-127.9574
eV
Raw total energy
-118.4249
eV

Electronic Structure

Indirect band gap
1.3403
eV
Direct band gap
1.3675
eV
DOS at Fermi level
-0.0012
Total magnetisation
16.0000
μB

Additional Information

Prototype ID

ABCD2_2096_spg2

Decomposition

MnO2 LiF MnF2

Computed at

2023-05-08 07:41:44.428651

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: agm005237407).

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 agm005237407
data_agm005237407
_cell_length_a     5.18238
_cell_length_b     5.35363
_cell_length_c     10.43695
_cell_angle_alpha  114.33624
_cell_angle_beta   84.70178
_cell_angle_gamma  118.78906
_cell_volume       229.17660
_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 0.72731 0.05961 0.57219 1.00000
  Li2 Li 0.27269 0.94039 0.42781 1.00000
  Li3 Li 0.81348 0.19765 0.98972 1.00000
  Li4 Li 0.18652 0.80235 0.01028 1.00000
  Mn1 Mn 0.85890 0.07894 0.25265 1.00000
  Mn2 Mn 0.14110 0.92106 0.74735 1.00000
  Mn3 Mn 0.43123 0.55440 0.74727 1.00000
  Mn4 Mn 0.56877 0.44560 0.25273 1.00000
  O1 O 0.60594 0.85456 0.35595 1.00000
  O2 O 0.42733 0.93601 0.85385 1.00000
  O3 O 0.57267 0.06399 0.14615 1.00000
  O4 O 0.39406 0.14544 0.64405 1.00000
  F1 F 0.15323 0.37606 0.88526 1.00000
  F2 F 0.91956 0.55363 0.37221 1.00000
  F3 F 0.08044 0.44637 0.62779 1.00000
  F4 F 0.76761 0.79339 0.63847 1.00000
  F5 F 0.16562 0.24609 0.13256 1.00000
  F6 F 0.84677 0.62394 0.11474 1.00000
  F7 F 0.23239 0.20661 0.36153 1.00000
  F8 F 0.83438 0.75391 0.86744 1.00000
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