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Li2MnSi

Alexandria ALEX

Alex-ID: agm002846830 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
Li2MnSi
Alex-ID
agm002846830
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
121.62
ų
Cell a
7.1044
Å
Cell b
7.1044
Å
Cell c
5.5716
Å
α angle
50.39
°
β angle
50.39
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2MnSi
Si
2.00 · 25.0%
Mn
2.00 · 25.0%
Li
4.00 · 50.0%

Energy & Stability

Energy above hull
0.5682
eV/atom
Formation energy
0.2906
eV/atom
Corrected total energy
-34.5157
eV
Raw total energy
-34.5157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
4.3434
Total magnetisation
6.0662
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Li17Si4 Mn3Si MnSi

Computed at

2017-01-05 06:57:55

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: agm002846830).

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 agm002846830
data_agm002846830
_cell_length_a     7.10439
_cell_length_b     7.10439
_cell_length_c     5.57158
_cell_angle_alpha  50.39021
_cell_angle_beta   50.39021
_cell_angle_gamma  90.00000
_cell_volume       121.62012
_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
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Si2 Si 0.25000 0.75000 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.75000 0.25000 0.50000 1.00000
  Li1 Li 0.61261 0.12500 0.25000 1.00000
  Li2 Li 0.13739 0.62500 0.25000 1.00000
  Li3 Li 0.37500 0.38739 0.75000 1.00000
  Li4 Li 0.87500 0.86261 0.75000 1.00000
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