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Li5Mg2Mn3O10

Alexandria ALEX

Alex-ID: agm010770919 · Space group: P-1 (#2)

Basic Information

Formula
Li5Mg2Mn3O10
Alex-ID
agm010770919
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
180.68
ų
Cell a
5.0680
Å
Cell b
5.9260
Å
Cell c
6.6012
Å
α angle
103.52
°
β angle
97.23
°
γ angle
106.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Mg2Mn3O10
Li
5.00 · 25.0%
Mg
2.00 · 10.0%
Mn
3.00 · 15.0%
O
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0644
eV/atom
Formation energy
-2.2779
eV/atom
Corrected total energy
-135.4068
eV
Raw total energy
-123.3413
eV

Electronic Structure

Indirect band gap
0.4088
eV
Direct band gap
0.4391
eV
DOS at Fermi level
0.8063
Total magnetisation
7.9873
μB

Additional Information

Prototype ID

A2B3C5D10_43_spg2

Decomposition

LiMnO2 Li2MnO3 MgO

Computed at

2024-04-07 13:53:32

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: agm010770919).

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 agm010770919
data_agm010770919
_cell_length_a     5.06796
_cell_length_b     5.92602
_cell_length_c     6.60123
_cell_angle_alpha  103.51719
_cell_angle_beta   97.23110
_cell_angle_gamma  106.65303
_cell_volume       180.67604
_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 0.92162 0.79793 0.30513 1.00000
  Li2 Li 0.68653 0.39602 0.88792 1.00000
  Li3 Li 0.50000 0.00000 0.50000 1.00000
  Li4 Li 0.31347 0.60398 0.11207 1.00000
  Li5 Li 0.07838 0.20207 0.69487 1.00000
  Mg1 Mg 0.90211 0.30455 0.30362 1.00000
  Mg2 Mg 0.09789 0.69545 0.69638 1.00000
  Mn1 Mn 0.69874 0.89770 0.89737 1.00000
  Mn2 Mn 0.30126 0.10230 0.10263 1.00000
  Mn3 Mn 0.50000 0.50000 0.50000 1.00000
  O1 O 0.21220 0.15647 0.38249 1.00000
  O2 O 0.99874 0.78000 0.00026 1.00000
  O3 O 0.78624 0.36111 0.59308 1.00000
  O4 O 0.58949 0.95781 0.17524 1.00000
  O5 O 0.42161 0.57493 0.79829 1.00000
  O6 O 0.57839 0.42507 0.20171 1.00000
  O7 O 0.41051 0.04219 0.82476 1.00000
  O8 O 0.21376 0.63889 0.40692 1.00000
  O9 O 0.00126 0.22000 0.99974 1.00000
  O10 O 0.78780 0.84353 0.61751 1.00000
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