Li7Mn(OF)3

Alexandria ALEX

Alex-ID: agm005262191 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Li7Mn(OF)3

Alex-ID

agm005262191

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

278.28

Å³

Cell a

5.7687

Cell b

6.1092

Cell c

9.7345

α angle

110.47

β angle

80.14

γ angle

120.02

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li7Mn(OF)3

14.00 · 50.0%

2.00 · 7.1%

6.00 · 21.4%

Energy & Stability

Energy above hull

0.0707

eV/atom

Formation energy

-2.4590

eV/atom

Corrected total energy

-152.2565

Raw total energy

-144.6810

Electronic Structure

Indirect band gap

2.5246

Direct band gap

2.5522

DOS at Fermi level

0.0000

Total magnetisation

10.0000

μB

Additional Information

Prototype ID

AB3C3D7_18_spg1

Decomposition

Li4MnO3 LiF

Computed at

2023-05-11 17:12:32.762881

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: agm005262191).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005262191
data_agm005262191
_cell_length_a     5.76875
_cell_length_b     6.10917
_cell_length_c     9.73445
_cell_angle_alpha  110.46832
_cell_angle_beta   80.13920
_cell_angle_gamma  120.02042
_cell_volume       278.28477
_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 0.03434 0.05232 0.82376 1.00000
  Li2 Li 0.58697 0.25945 0.19217 1.00000
  Li3 Li 0.40429 0.42212 0.70180 1.00000
  Li4 Li 0.99962 0.58295 0.79097 1.00000
  Li5 Li 0.94746 0.12034 0.57404 1.00000
  Li6 Li 0.54253 0.30663 0.93347 1.00000
  Li7 Li 0.94802 0.26239 0.35656 1.00000
  Li8 Li 0.48143 0.82958 0.97033 1.00000
  Li9 Li 0.95566 0.67730 0.56026 1.00000
  Li10 Li 0.05451 0.47015 0.07025 1.00000
  Li11 Li 0.49897 0.58451 0.43466 1.00000
  Li12 Li 0.41440 0.94485 0.69953 1.00000
  Li13 Li 0.91850 0.72194 0.30280 1.00000
  Li14 Li 0.52277 0.69085 0.20589 1.00000
  Mn1 Mn 0.06244 0.92201 0.08601 1.00000
  Mn2 Mn 0.44983 0.06447 0.42002 1.00000
  O1 O 0.30901 0.86253 0.19807 1.00000
  O2 O 0.26958 0.93428 0.89444 1.00000
  O3 O 0.72787 0.93011 0.40173 1.00000
  O4 O 0.76267 0.55715 0.09690 1.00000
  O5 O 0.22092 0.04624 0.60500 1.00000
  O6 O 0.73771 0.43345 0.39293 1.00000
  F1 F 0.21678 0.53539 0.59337 1.00000
  F2 F 0.76004 0.67927 0.73823 1.00000
  F3 F 0.29713 0.44473 0.90430 1.00000
  F4 F 0.83515 0.09302 0.04139 1.00000
  F5 F 0.26394 0.35852 0.25456 1.00000
  F6 F 0.77750 0.21346 0.75654 1.00000

Get direct link