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Li3Mn2O5

Alexandria ALEX

Alex-ID: agm005233181 · Space group: P-1 (#2)

Basic Information

Formula
Li3Mn2O5
Alex-ID
agm005233181
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
183.29
ų
Cell a
2.9718
Å
Cell b
7.8331
Å
Cell c
8.2164
Å
α angle
105.06
°
β angle
90.28
°
γ angle
96.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Mn2O5
Li
6.00 · 30.0%
Mn
4.00 · 20.0%
O
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0425
eV/atom
Formation energy
-2.1163
eV/atom
Corrected total energy
-140.0700
eV
Raw total energy
-126.3237
eV

Electronic Structure

Indirect band gap
0.6159
eV
Direct band gap
0.9811
eV
DOS at Fermi level
-0.1031
Total magnetisation
14.0000
μB

Additional Information

Prototype ID

A2B3C5_94_spg12

Decomposition

LiMnO2 Li2MnO3

Computed at

2023-05-08 02:23:25.731711

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: agm005233181).

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 agm005233181
data_agm005233181
_cell_length_a     2.97183
_cell_length_b     7.83310
_cell_length_c     8.21645
_cell_angle_alpha  105.06414
_cell_angle_beta   90.27502
_cell_angle_gamma  96.74982
_cell_volume       183.29027
_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 0.50000 0.00000 0.00000 1.00000
  Li2 Li 0.50000 0.00000 0.50000 1.00000
  Li3 Li 0.62624 0.37552 0.59307 1.00000
  Li4 Li 0.37376 0.62448 0.40693 1.00000
  Li5 Li 0.91524 0.80164 0.22027 1.00000
  Li6 Li 0.08476 0.19836 0.77973 1.00000
  Mn1 Mn 0.06560 0.19094 0.30625 1.00000
  Mn2 Mn 0.67795 0.39431 0.09806 1.00000
  Mn3 Mn 0.93440 0.80906 0.69375 1.00000
  Mn4 Mn 0.32205 0.60569 0.90194 1.00000
  O1 O 0.37488 0.63028 0.66571 1.00000
  O2 O 0.62512 0.36972 0.33429 1.00000
  O3 O 0.51044 0.02220 0.25645 1.00000
  O4 O 0.48956 0.97780 0.74355 1.00000
  O5 O 0.67877 0.40637 0.85866 1.00000
  O6 O 0.32123 0.59363 0.14134 1.00000
  O7 O 0.92604 0.79603 0.46731 1.00000
  O8 O 0.07396 0.20397 0.53269 1.00000
  O9 O 0.05079 0.20445 0.06338 1.00000
  O10 O 0.94921 0.79555 0.93662 1.00000
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