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LiMnO7

Alexandria ALEX

Alex-ID: agm005249265 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
LiMnO7
Alex-ID
agm005249265
Elements
3
Sites
18
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
257.36
ų
Cell a
7.3583
Å
Cell b
7.3583
Å
Cell c
5.4886
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMnO7
Li
2.00 · 11.1%
Mn
2.00 · 11.1%
O
14.00 · 77.8%

Energy & Stability

Energy above hull
1.0952
eV/atom
Formation energy
-0.2183
eV/atom
Corrected total energy
-95.5102
eV
Raw total energy
-82.3164
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.3901
Total magnetisation
12.0006
μB

Additional Information

Prototype ID

ABC7_45_spg186

Decomposition

Li4Mn5O12 MnO2 LiO8

Computed at

2023-05-07 14:55:27.830229

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: agm005249265).

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 agm005249265
data_agm005249265
_cell_length_a     7.35830
_cell_length_b     7.35830
_cell_length_c     5.48856
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       257.36158
_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 0.00000 0.00000 0.97410 1.00000
  Li2 Li 0.00000 0.00000 0.47410 1.00000
  Mn1 Mn 0.33333 0.66667 0.27115 1.00000
  Mn2 Mn 0.66667 0.33333 0.77115 1.00000
  O1 O 0.45330 0.54670 0.17283 1.00000
  O2 O 0.45330 0.90660 0.17283 1.00000
  O3 O 0.54670 0.45330 0.67283 1.00000
  O4 O 0.09340 0.54670 0.17283 1.00000
  O5 O 0.54670 0.09340 0.67283 1.00000
  O6 O 0.90660 0.45330 0.67283 1.00000
  O7 O 0.33333 0.66667 0.56534 1.00000
  O8 O 0.66667 0.33333 0.06534 1.00000
  O9 O 0.89039 0.10961 0.22374 1.00000
  O10 O 0.89039 0.78077 0.22374 1.00000
  O11 O 0.10961 0.89039 0.72374 1.00000
  O12 O 0.21923 0.10961 0.22374 1.00000
  O13 O 0.10961 0.21923 0.72374 1.00000
  O14 O 0.78077 0.89039 0.72374 1.00000
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