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Li5Mn

Alexandria ALEX

Alex-ID: agm005444840 · Space group: P4/mmm (#123)

Basic Information

Formula
Li5Mn
Alex-ID
agm005444840
Elements
2
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
108.23
ų
Cell a
2.8617
Å
Cell b
2.8617
Å
Cell c
13.2158
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Mn
Li
5.00 · 83.3%
Mn
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1760
eV/atom
Formation energy
0.1760
eV/atom
Corrected total energy
-17.6827
eV
Raw total energy
-17.6827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0119
eV
DOS at Fermi level
3.2154
Total magnetisation
3.7670
μB

Additional Information

Prototype ID

AB5_6_spg123

Decomposition

Mn Li

Computed at

2023-03-21 09:55:10.524760

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: agm005444840).

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 agm005444840
data_agm005444840
_cell_length_a     2.86169
_cell_length_b     2.86169
_cell_length_c     13.21577
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       108.22734
_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 0.84723 1.00000
  Li2 Li 0.00000 0.00000 0.15277 1.00000
  Li3 Li 0.50000 0.50000 0.67376 1.00000
  Li4 Li 0.50000 0.50000 0.32624 1.00000
  Li5 Li 0.00000 0.00000 0.50000 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
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