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LiMn5

Alexandria ALEX

Alex-ID: agm005460107 · Space group: P6/mmm (#191)

Basic Information

Formula
LiMn5
Alex-ID
agm005460107
Elements
2
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
73.48
ų
Cell a
4.5745
Å
Cell b
4.5745
Å
Cell c
4.0544
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMn5
Li
1.00 · 16.7%
Mn
5.00 · 83.3%

Energy & Stability

Energy above hull
0.4281
eV/atom
Formation energy
0.4281
eV/atom
Corrected total energy
-45.1931
eV
Raw total energy
-45.1931
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
6.1160
Total magnetisation
-0.0014
μB

Additional Information

Prototype ID

AB5_7_spg191

Decomposition

Mn Li

Computed at

2023-03-21 10:28:57.979315

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: agm005460107).

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 agm005460107
data_agm005460107
_cell_length_a     4.57450
_cell_length_b     4.57450
_cell_length_c     4.05436
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       73.47510
_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 0.00000 1.00000
  Mn1 Mn 0.33333 0.66667 0.00000 1.00000
  Mn2 Mn 0.66667 0.33333 0.00000 1.00000
  Mn3 Mn 0.50000 0.00000 0.50000 1.00000
  Mn4 Mn 0.00000 0.50000 0.50000 1.00000
  Mn5 Mn 0.50000 0.50000 0.50000 1.00000
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