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Li3Mn5

Alexandria ALEX

Alex-ID: agm005497550 · Space group: Cmmm (#65)

Basic Information

Formula
Li3Mn5
Alex-ID
agm005497550
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
99.91
ų
Cell a
5.0785
Å
Cell b
5.0785
Å
Cell c
4.0644
Å
α angle
90.00
°
β angle
90.00
°
γ angle
72.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Mn5
Li
3.00 · 37.5%
Mn
5.00 · 62.5%

Energy & Stability

Energy above hull
0.3725
eV/atom
Formation energy
0.3725
eV/atom
Corrected total energy
-48.6094
eV
Raw total energy
-48.6094
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
6.7561
Total magnetisation
7.5140
μB

Additional Information

Prototype ID

A3B5_239_spg65

Decomposition

Mn Li

Computed at

2023-03-19 01:01:20.892872

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: agm005497550).

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 agm005497550
data_agm005497550
_cell_length_a     5.07849
_cell_length_b     5.07849
_cell_length_c     4.06436
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  72.38769
_cell_volume       99.91085
_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 0.50000 0.00000 1.00000
  Li2 Li 0.70325 0.29675 0.50000 1.00000
  Li3 Li 0.29675 0.70325 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.00000 0.50000 0.00000 1.00000
  Mn3 Mn 0.50000 0.00000 0.00000 1.00000
  Mn4 Mn 0.20223 0.20223 0.50000 1.00000
  Mn5 Mn 0.79777 0.79777 0.50000 1.00000
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