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Li5Mn3O8

Alexandria ALEX

Alex-ID: agm005228951 · Space group: P-1 (#2)

Basic Information

Formula
Li5Mn3O8
Alex-ID
agm005228951
Elements
3
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
146.92
ų
Cell a
2.9553
Å
Cell b
5.1210
Å
Cell c
9.8891
Å
α angle
79.43
°
β angle
87.40
°
γ angle
88.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Mn3O8
Li
5.00 · 31.3%
Mn
3.00 · 18.8%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0947
eV/atom
Formation energy
-2.0684
eV/atom
Corrected total energy
-109.8380
eV
Raw total energy
-99.1771
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1412
eV
DOS at Fermi level
2.8909
Total magnetisation
9.9911
μB

Additional Information

Prototype ID

A3B5C8_6_spg10

Decomposition

LiMnO2 Li2MnO3

Computed at

2023-05-07 04:38:26.909613

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: agm005228951).

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 agm005228951
data_agm005228951
_cell_length_a     2.95526
_cell_length_b     5.12102
_cell_length_c     9.88907
_cell_angle_alpha  79.43429
_cell_angle_beta   87.39958
_cell_angle_gamma  88.03068
_cell_volume       146.92000
_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 0.99254 0.78892 0.72158 1.00000
  Li2 Li 0.53199 0.74128 0.27403 1.00000
  Li3 Li 0.46801 0.25872 0.72597 1.00000
  Li4 Li 0.00746 0.21108 0.27842 1.00000
  Li5 Li 0.50000 0.00000 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.00000 0.50000 0.50000 1.00000
  Mn3 Mn 0.50000 0.50000 0.00000 1.00000
  O1 O 0.46138 0.85298 0.88634 1.00000
  O2 O 0.00711 0.84238 0.38187 1.00000
  O3 O 0.02846 0.36952 0.89409 1.00000
  O4 O 0.51840 0.38477 0.39050 1.00000
  O5 O 0.48160 0.61523 0.60950 1.00000
  O6 O 0.97154 0.63048 0.10591 1.00000
  O7 O 0.99289 0.15762 0.61813 1.00000
  O8 O 0.53862 0.14702 0.11366 1.00000
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